Mercurial > repos > tomnl > mspurity_createmsp
changeset 1:6d1312ad450c draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit e67cf7a95ce430d1d373c03992a615da2f3eeeb1
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--- a/createMSP.xml Fri May 24 09:06:56 2019 -0400 +++ b/createMSP.xml Tue Jun 04 10:42:27 2019 -0400 @@ -1,4 +1,4 @@ -<tool id="mspurity_createmsp" name="msPurity.createMSP" version="0.2.0"> +<tool id="mspurity_createmsp" name="msPurity.createMSP" version="0.2.1"> <description>Create MSP files from msPurity processed data</description> <macros> <import>macros.xml</import>
--- a/macros.xml Fri May 24 09:06:56 2019 -0400 +++ b/macros.xml Tue Jun 04 10:42:27 2019 -0400 @@ -2,7 +2,7 @@ <macros> <xml name="requirements"> <requirements> - <requirement type="package" version="1.10.0" >bioconductor-mspurity</requirement> + <requirement type="package" version="1.11.1" >bioconductor-mspurity</requirement> <yield /> </requirements> </xml>
--- a/test-data/createMSP_output_av_all.msp Fri May 24 09:06:56 2019 -0400 +++ b/test-data/createMSP_output_av_all.msp Tue Jun 04 10:42:27 2019 -0400 @@ -2,17 +2,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -112.050884246826 502873.46875 100 -126.53768157959 2499.31469726562 0.5 - -RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 -XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 @@ -22,17 +12,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -112.999992370605 67035.0703125 0.63 -113.03479385376 10613844.25 100 - -RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.999992370605 67035.0703125 0.63 @@ -42,18 +22,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -116.016609191895 4434.369140625 2.81 -116.070896148682 157547.453125 100 -116.107261657715 6152.61499023438 3.91 - -RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 -XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016609191895 4434.369140625 2.81 @@ -64,16 +33,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. -132.102035522461 338114.46875 100 - -RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 -AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 -XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102035522461 338114.46875 100 @@ -82,19 +42,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -110.035266876221 290341.673828125 4.45 -112.050743103027 12029.1610107422 0.18 -119.035442352295 200743.407226562 3.08 -137.045837402344 6519742.5 100 - -RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 -XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.035266876221 290341.673828125 4.45 @@ -106,17 +54,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -110.060352325439 34625.283203125 7.61 -138.054901123047 455046.234375 100 - -RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 -XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 110.060352325439 34625.283203125 7.61 @@ -126,23 +64,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -110.035133361816 4197.11962890625 0.87 -111.032066345215 3606.22302246094 0.75 -111.038753509521 22056.884765625 4.56 -120.031585693359 3442.69409179688 0.71 -120.038921356201 14920.083984375 3.08 -131.267166137695 2650.74243164062 0.55 -137.396865844727 3584.59228515625 0.74 -138.050010681152 483746.53125 100 - -RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 -XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.035133361816 4197.11962890625 0.87 @@ -158,19 +80,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -108.959754943848 2408.8056640625 0.05 -114.089179992676 568595.515625 10.75 -140.06812286377 5286829.375 100 -143.032638549805 2735.88037109375 0.05 - -RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 108.959754943848 2408.8056640625 0.05 @@ -182,24 +92,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -100.021862030029 18680.7416992188 1.56 -108.055770874023 9930.2236328125 0.83 -118.06534576416 13944.4609375 1.17 -128.070503234863 21271.6337890625 1.78 -130.049789428711 3144.66137695312 0.26 -130.086532592773 3415.60205078125 0.29 -146.028373718262 7016.0517578125 0.59 -146.059921264648 10817.2392578125 0.91 -146.117546081543 1193844 100 - -RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 100.021862030029 18680.7416992188 1.56 @@ -216,27 +109,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -101.071311950684 3386.74780273438 0.1 -102.055267333984 4384.31787109375 0.13 -103.054622650146 211069.8828125 6.36 -119.049335479736 3319974.875 100 -120.011459350586 3004.84851074219 0.09 -129.070129394531 3654.64453125 0.11 -130.050025939941 67427.23828125 2.03 -130.086265563965 95351.70703125 2.87 -147.043975830078 940372.3125 28.32 -147.112724304199 9610.06469726562 0.29 -160.075386047363 7738.67065429688 0.23 -160.076179504395 3540.6630859375 0.11 - -RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 101.071311950684 3386.74780273438 0.1 @@ -256,34 +129,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -102.001239776611 494904.296875 28.13 -102.037693023682 32286.736328125 1.84 -102.055305480957 25863.833984375 1.47 -102.902954101562 2297.19018554688 0.13 -103.082748413086 2655.95483398438 0.15 -120.011615753174 1759045.5 100 -122.01634979248 2559.43994140625 0.15 -130.050086975098 16121.740234375 0.92 -130.086097717285 5192.6826171875 0.3 -131.052658081055 3329.10791015625 0.19 -131.053466796875 4939.97802734375 0.28 -131.089218139648 4804.13818359375 0.27 -131.089935302734 3828.04296875 0.22 -133.019264221191 32773.8134765625 1.86 -134.02668762207 3603.13940429688 0.2 -134.027465820312 5199.03125 0.3 -148.042625427246 1528721.5625 86.91 -157.48600769043 2885.98486328125 0.16 -160.701766967773 2493.13793945312 0.14 - -RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.001239776611 494904.296875 28.13 @@ -310,40 +156,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -104.016593933105 35712.279296875 1.48 -109.031856536865 23852.3662109375 0.99 -110.097152709961 2624.76928710938 0.11 -111.011154174805 2415346 100 -112.343109130859 2894.3193359375 0.12 -113.01549911499 5338.9716796875 0.22 -115.005714416504 3792.97241210938 0.16 -116.986122131348 54931.22265625 2.27 -120.011371612549 254724.15625 10.55 -121.015331268311 3790.49938964844 0.16 -121.028656005859 78045.68359375 3.23 -121.038391113281 5323.67114257812 0.22 -121.065780639648 3160.08813476562 0.13 -125.026542663574 18349.87890625 0.76 -129.021514892578 76939.79296875 3.19 -131.049354553223 7661.98791503906 0.32 -132.047546386719 5366.337890625 0.22 -134.026878356934 154087.6953125 6.38 -134.996475219727 54266.62109375 2.25 -136.622482299805 2669.64990234375 0.11 -140.001815795898 5908.6142578125 0.24 -149.026321411133 1661629.9375 68.79 -152.037406921387 23825.5322265625 0.99 -153.007194519043 11686.4731445312 0.48 -158.012702941895 18203.15625 0.75 - -RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 -AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 -XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 104.016593933105 35712.279296875 1.48 @@ -376,24 +189,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -102.055404663086 2102817.74414062 29.74 -104.053256988525 7070166.28125 100 -105.000953674316 163845.359375 2.32 -105.037208557129 269623.984375 3.81 -122.007400512695 14145.4965820312 0.2 -133.031852722168 4773374.58984375 67.51 -150.027221679688 17690.6416015625 0.25 -150.038208007812 13696.380859375 0.19 -150.058143615723 855957.834960938 12.11 - -RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055404663086 2102817.74414062 29.74 @@ -410,26 +206,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -107.085746765137 9505.548828125 0.42 -108.019435882568 11101.5715332031 0.49 -110.035232543945 821798 36.3 -116.986114501953 5402.39453125 0.24 -128.04557800293 186179.359375 8.22 -134.996383666992 6738.5830078125 0.3 -135.030151367188 10761.2744140625 0.48 -136.01416015625 548141.125 24.21 -153.04069519043 2264089.75 100 -153.127258300781 12641.9697265625 0.56 -154.024642944336 1115687.625 49.28 - -RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 107.085746765137 9505.548828125 0.42 @@ -448,19 +225,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -110.071617126465 233920.765625 49.26 -111.068431854248 75318.78125 15.86 -111.075000762939 474849.578125 100 -157.080718994141 80493.08203125 16.95 - -RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 -XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.071617126465 233920.765625 49.26 @@ -472,31 +237,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -102.091789245605 36397.75 12.2 -107.244758605957 2121.91967773438 0.71 -110.071487426758 4605.98937988281 1.54 -112.079177856445 4014.5673828125 1.35 -112.087253570557 135874.2734375 45.55 -113.071388244629 4898.7001953125 1.64 -115.08674621582 2881.50634765625 0.97 -116.070934295654 40194.537109375 13.47 -131.929992675781 2230.50756835938 0.75 -141.065773010254 8455.18334960938 2.83 -154.506774902344 2119.57861328125 0.71 -158.092407226562 298314.3125 100 -158.153930664062 75786.8203125 25.41 -158.583435058594 2426.4375 0.81 -159.07698059082 3112.70642089844 1.04 -159.090621948242 2369.67138671875 0.79 - -RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 102.091789245605 36397.75 12.2 @@ -520,19 +261,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -113.554153442383 2184.888671875 0.2 -140.266235351562 2726.23486328125 0.25 -164.930236816406 1078114.4375 100 -165.09033203125 2780.28442382812 0.26 - -RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 -AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 -XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 113.554153442383 2184.888671875 0.2 @@ -544,26 +273,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -103.054641723633 223038.375 4.22 -105.04483795166 33739.1015625 0.64 -107.049537658691 8096.30053710938 0.15 -109.065132141113 162532.046875 3.07 -119.049369812012 2385580.5 45.13 -121.064964294434 132913.046875 2.51 -123.04419708252 5286076.5 100 -137.0595703125 109032.796875 2.06 -147.043975830078 1008241.625 19.07 -164.0703125 23256.6977539062 0.44 -165.054550170898 263223.46875 4.98 - -RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.054641723633 223038.375 4.22 @@ -582,25 +292,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -107.060688018799 14660.7255859375 0.26 -109.076351165771 923208.21875 16.61 -124.087059020996 5558419.25 100 -125.071048736572 100519.60546875 1.81 -126.102546691895 26511.75390625 0.48 -152.082061767578 7487.27587890625 0.13 -153.064727783203 5492.046875 0.1 -153.06559753418 15973.048828125 0.29 -153.074935913086 12192.38671875 0.22 -170.092346191406 1250927.875 22.51 - -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 -XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 107.060688018799 14660.7255859375 0.26 @@ -618,26 +310,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -105.042713165283 16808.7358398438 1.11 -119.994201660156 3506.71118164062 0.23 -132.053298950195 6451.77587890625 0.43 -133.037307739258 324738.65625 21.5 -134.069061279297 18188.61328125 1.2 -139.946014404297 3551.38818359375 0.24 -160.047637939453 14908.2802734375 0.99 -160.048583984375 23262.9453125 1.54 -161.032402038574 5563.55102539062 0.37 -178.058639526367 1510599.6875 100 -182.990447998047 3695.43188476562 0.24 - -RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 -AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 -XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 105.042713165283 16808.7358398438 1.11 @@ -656,27 +329,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -103.054626464844 90547.6875 1.36 -107.049423217773 74543.10546875 1.12 -109.065078735352 77452.88671875 1.17 -118.065284729004 85867.380859375 1.29 -119.049385070801 2422319.75 36.47 -121.064929962158 103105.48046875 1.55 -123.044235229492 4009931.625 60.37 -136.075675964355 6642431.25 100 -137.059692382812 46709.8984375 0.7 -147.043960571289 1402341.625 21.11 -165.054588317871 2636735 39.7 -182.081047058105 262947.3671875 3.96 - -RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054626464844 90547.6875 1.36 @@ -696,32 +349,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -115.086891174316 12369.7568359375 8.02 -116.070854187012 90257.0703125 58.5 -118.086570739746 154277.84765625 100 -129.102462768555 14589.509765625 9.46 -130.086441040039 16181.8889160156 10.49 -133.097732543945 11934.60546875 7.74 -143.117973327637 42723.603515625 27.69 -144.113090515137 38923.36328125 25.23 -158.09294128418 10558.861328125 6.84 -172.108360290527 9562.09716796875 6.2 -183.845306396484 3709.67822265625 2.4 -189.122100830078 29789.7734375 19.31 -189.123382568359 82376.6484375 53.39 -189.135848999023 52375.484375 33.95 -189.136917114258 98533.8515625 63.87 -189.159866333008 3757.07299804688 2.44 -207.453216552734 2729.31713867188 1.77 - -RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 -AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 -XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 115.086891174316 12369.7568359375 8.02 @@ -746,26 +374,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -102.055397033691 6061.30029296875 0.19 -111.853385925293 4386.8701171875 0.14 -115.874839782715 4441.072265625 0.14 -116.986557006836 4422.6650390625 0.14 -120.003273010254 7490.83056640625 0.23 -120.065788269043 36437.609375 1.13 -130.024032592773 6415.89990234375 0.2 -133.80451965332 5088.212890625 0.16 -173.029708862305 610622 18.98 -191.040267944336 3217774.75 100 -191.076446533203 999525 31.06 - -RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 -AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 -XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055397033691 6061.30029296875 0.19 @@ -784,24 +393,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 134 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -102.055397033691 3442.68041992188 4.92 -104.053359985352 70038.1953125 100 -133.031921386719 29066.0625 41.5 -144.065444946289 54286.5 77.51 -146.063888549805 4671.99365234375 6.67 -150.05842590332 24492.08984375 34.97 -171.473907470703 2700.43920898438 3.86 -181.562118530273 2402.322265625 3.43 -193.007995605469 2239.99389648438 3.2 - -RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 -AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 -XCMS groupid (grpid): 134 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 3442.68041992188 4.92 @@ -818,22 +410,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -103.315864562988 2078.95581054688 57.1 -125.504974365234 2372.77172851562 65.17 -141.887588500977 2384.751953125 65.5 -146.027267456055 2972.51196289062 81.64 -158.080490112305 2836.72119140625 77.91 -158.081451416016 3618.328125 99.38 -194.03254699707 3640.81140136719 100 - -RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 -AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 -XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 103.315864562988 2078.95581054688 57.1 @@ -848,31 +425,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -112.010238647461 2995.43188476562 0.14 -117.042625427246 5699.3125 0.28 -117.987670898438 69695.6328125 3.37 -123.095741271973 2928.32397460938 0.14 -127.032516479492 12711.5666503906 0.62 -132.053337097168 38099.525390625 1.84 -140.045013427734 2847.90087890625 0.14 -140.994979858398 36973.73828125 1.79 -142.598937988281 2839.74487304688 0.14 -146.361755371094 2998.41796875 0.15 -154.03507232666 12881.8227539062 0.62 -155.018844604492 3944.63305664062 0.19 -182.029487609863 5125.34423828125 0.25 -183.013626098633 4026.23034667969 0.19 -200.040573120117 2066456.25 100 -207.421112060547 3210.24487304688 0.16 - -RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 @@ -896,20 +449,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -116.071044921875 14099.0009765625 4.1 -132.101974487305 343618 100 -157.133575439453 56453.6533203125 16.43 -161.096313476562 8885.09887695312 2.59 -203.152633666992 15789.306640625 4.6 - -RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 -AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 -XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 116.071044921875 14099.0009765625 4.1 @@ -922,23 +462,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -103.039379119873 13124.6179199219 2.13 -117.074264526367 58102.080078125 9.42 -126.055145263672 55148.140625 8.94 -138.054885864258 67726.322265625 10.98 -144.065483093262 24073.7080078125 3.9 -144.101837158203 81904.890625 13.28 -145.049514770508 242301.34375 39.28 -204.122970581055 616905.6875 100 - -RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 -XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 103.039379119873 13124.6179199219 2.13 @@ -954,34 +478,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 XCMS groupid (grpid): 158 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -102.055213928223 14664.9248046875 10.68 -104.992233276367 2625.12451171875 1.91 -120.00316619873 3167.53002929688 2.31 -120.065727233887 39810.953125 28.98 -125.714157104492 2278.95581054688 1.66 -125.770439147949 2413.32568359375 1.76 -130.049896240234 9405.2138671875 6.85 -145.133407592773 2169.822265625 1.58 -146.981994628906 18833.076171875 13.71 -147.985076904297 12737.52734375 9.27 -149.018768310547 3681.16088867188 2.68 -169.94026184082 2372.8515625 1.73 -177.024551391602 9060.5927734375 6.6 -189.087188720703 11364.271484375 8.27 -207.014282226562 137352.125 100 -207.034118652344 5699.5263671875 4.15 -207.052230834961 15843.6455078125 11.54 -207.098617553711 2919.48852539062 2.13 -207.174377441406 3961.92211914062 2.88 - -RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 -AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 -XCMS groupid (grpid): 158 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055213928223 14664.9248046875 10.68 @@ -1008,29 +505,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 XCMS groupid (grpid): 172 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -100.022003173828 18210.814453125 0.48 -112.021865844727 105520.359375 2.8 -112.029098510742 4534.3564453125 0.12 -127.032608032227 3771385.25 100 -129.048873901367 9994.1298828125 0.26 -137.094848632812 40517.13671875 1.07 -139.032440185547 14027.0390625 0.37 -141.000549316406 32761.166015625 0.87 -141.048263549805 10484.16796875 0.28 -158.02702331543 16497.7265625 0.44 -170.074661254883 55442.0390625 1.47 -197.064270019531 5371.8564453125 0.14 -197.093124389648 3679.029296875 0.1 -214.064468383789 307880.84375 8.16 - -RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 -AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 -XCMS groupid (grpid): 172 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.022003173828 18210.814453125 0.48 @@ -1052,16 +527,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. -218.138656616211 253796.811523438 100 - -RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 -AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 -XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 218.138656616211 253796.811523438 100 @@ -1070,38 +536,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -105.063270568848 4203.001953125 0.19 -110.096893310547 4522.54443359375 0.21 -112.11270904541 5338.60205078125 0.24 -116.986259460449 5649.759765625 0.26 -117.065921783447 4423.58276367188 0.2 -119.085418701172 4587.7412109375 0.21 -121.101333618164 5698.80517578125 0.26 -126.091411590576 18157.0063476562 0.83 -128.10718536377 111406.86328125 5.09 -132.101951599121 2189822.5 100 -133.101219177246 5414.54345703125 0.25 -155.117767333984 24587.1943359375 1.12 -161.132385253906 6279.27978515625 0.29 -172.096343994141 31113.580078125 1.42 -172.097229003906 28655.04296875 1.31 -173.12841796875 984785.375 44.97 -180.904510498047 3674.49365234375 0.17 -201.123176574707 136627.3984375 6.24 -202.754135131836 3789.76586914062 0.17 -203.142929077148 100537.1796875 4.59 -219.133995056152 205882.671875 9.4 -219.17414855957 312209.53125 14.26 -222.249847412109 3721.74389648438 0.17 - -RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 105.063270568848 4203.001953125 0.19 @@ -1132,41 +567,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -109.063594818115 4099.17810058594 0.09 -110.071586608887 4586480.375 100 -111.055381774902 18864.41796875 0.41 -112.08727645874 31349.716796875 0.68 -116.070880889893 101813.242431641 2.22 -122.071449279785 664034.8125 14.48 -124.086784362793 4749.31494140625 0.1 -128.031921386719 62183.078125 1.36 -136.086959838867 35043.9541015625 0.76 -138.06615447998 42256.64453125 0.92 -146.071044921875 82355.41015625 1.8 -148.086982727051 6629.76416015625 0.14 -152.08179473877 235479.046875 5.13 -156.076751708984 1840110.9375 40.12 -164.081802368164 586130.234375 12.78 -166.09748840332 7788.17895507812 0.17 -180.076683044434 166536.2109375 3.63 -181.1083984375 398499.609375 8.69 -185.092224121094 28311.791015625 0.62 -192.076904296875 107753.48046875 2.35 -198.087097167969 63362.185546875 1.38 -209.103118896484 71219.1015625 1.55 -209.104988098145 47095.048828125 1.03 -210.087188720703 797584.71875 17.39 -227.113609313965 227937.2578125 4.97 -227.117202758789 127066.21484375 2.77 - -RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 -XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 109.063594818115 4099.17810058594 0.09 @@ -1200,26 +601,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -114.055229187012 60647.390625 5.43 -114.09167098999 29566.265625 2.65 -116.070781707764 20710.4228515625 1.85 -118.086490631104 98936.8671875 8.86 -124.075782775879 78477.671875 7.03 -126.091487884521 17345.4731445312 1.55 -138.091117858887 16997.80859375 1.52 -142.086242675781 627497.8125 56.2 -170.081008911133 41052.947265625 3.68 -183.11270904541 120098.7890625 10.76 -229.154571533203 1116581.9453125 100 - -RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 -AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 -XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 114.055229187012 60647.390625 5.43 @@ -1238,19 +620,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -144.102348327637 9560.11743164062 14.77 -166.047752380371 12590.408203125 19.46 -171.065002441406 47139.09375 72.85 -230.138198852539 64708.8984375 100 - -RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 -AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 -XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 144.102348327637 9560.11743164062 14.77 @@ -1262,25 +632,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -111.466903686523 3197.19702148438 12.37 -116.07112121582 3271.9736328125 12.66 -116.427024841309 2544.30590820312 9.85 -118.086345672607 25840.970703125 100 -132.357925415039 2541.77392578125 9.84 -134.190277099609 2779.22607421875 10.76 -179.655456542969 2593.84716796875 10.04 -185.16487121582 8175.68310546875 31.64 -231.170913696289 13019.9536132812 50.38 -242.216293334961 3109.39599609375 12.03 - -RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 -AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 -XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 111.466903686523 3197.19702148438 12.37 @@ -1298,23 +650,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -102.055374145508 51696.87890625 22.8 -120.065715789795 226702.9609375 100 -130.049911499023 45556.30859375 20.1 -132.101989746094 29734.6357421875 13.12 -142.122772216797 8058.5205078125 3.55 -187.143997192383 16553.251953125 7.3 -215.139053344727 44730.51171875 19.73 -233.149711608887 37191.212890625 16.41 - -RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 -XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.055374145508 51696.87890625 22.8 @@ -1330,28 +666,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -104.992706298828 378396.8125 100 -104.999923706055 7185.41552734375 1.9 -134.019111633301 14298.7292480469 3.78 -146.019165039062 4753.09130859375 1.26 -162.950744628906 3319.13793945312 0.88 -164.879348754883 2862.37036132812 0.76 -171.35090637207 2969.00439453125 0.78 -183.394256591797 2706.86157226562 0.72 -186.895538330078 3287.81958007812 0.87 -186.912002563477 72985.9140625 19.29 -186.995803833008 4622.62060546875 1.22 -204.922698974609 55473.91796875 14.66 -216.667694091797 2451.92456054688 0.65 - -RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 -AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 -XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 104.992706298828 378396.8125 100 @@ -1372,27 +687,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -102.847290039062 7233.47998046875 0.35 -103.039363861084 10410.1005859375 0.51 -113.034893035889 2059466.625 100 -115.039226531982 50216.791015625 2.44 -127.821929931641 6439.4697265625 0.31 -133.049758911133 65999.25390625 3.2 -137.333404541016 5343.7626953125 0.26 -149.172576904297 5415.865234375 0.26 -158.082015991211 5685.69775390625 0.28 -183.691345214844 6732.88623046875 0.33 -245.16056060791 18422.296875 0.89 -269.657653808594 5373.13623046875 0.26 - -RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.847290039062 7233.47998046875 0.35 @@ -1412,68 +707,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 53 -PK$PEAK: m/z int. rel.int. -100.075996398926 13907.2685546875 1.41 -101.071376800537 78530.54296875 7.97 -101.107837677002 13021.5205078125 1.32 -102.055397033691 10497.6481933594 1.06 -105.111312866211 3550.4013671875 0.36 -111.054954528809 3121.79370117188 0.32 -111.055686950684 4715.681640625 0.48 -112.087310791016 33766.8388671875 3.43 -116.070816040039 5874.92333984375 0.6 -117.074378967285 4742.4384765625 0.48 -117.102447509766 34718.7734375 3.52 -118.086410522461 60193.091796875 6.11 -127.533218383789 3126.70092773438 0.32 -129.102493286133 114568.01953125 11.62 -129.113304138184 16345.7446289062 1.66 -130.049964904785 912668.53125 92.58 -130.08634185791 160788.3125 16.31 -130.096298217773 5541.70068359375 0.56 -137.720031738281 2940.19921875 0.3 -138.091659545898 3917.65002441406 0.4 -138.102615356445 11640.97265625 1.18 -144.558670043945 3019.34936523438 0.31 -147.076385498047 985817.1875 100 -147.112739562988 188613.15625 19.13 -156.300552368164 3563.12890625 0.36 -158.09228515625 3452.87084960938 0.35 -162.474563598633 2948.10424804688 0.3 -171.07585144043 4631.97448730469 0.47 -172.887664794922 3349.94604492188 0.34 -173.957077026367 3202.59350585938 0.32 -175.118850708008 4633.72509765625 0.47 -175.700073242188 2696.47802734375 0.27 -177.550689697266 3003.36254882812 0.3 -182.128219604492 12645.0830078125 1.28 -183.112503051758 32286.9091796875 3.28 -184.344192504883 2776.12524414062 0.28 -190.794464111328 3111.716796875 0.32 -194.080947875977 3669.88256835938 0.37 -196.987716674805 2927.38989257812 0.3 -200.047790527344 22924.576171875 2.33 -200.048919677734 17289.095703125 1.75 -211.107360839844 5091.181640625 0.52 -211.143585205078 4624.5439453125 0.47 -214.018432617188 2903.59130859375 0.29 -228.13404083252 31948.7939453125 3.24 -228.170013427734 5492.08544921875 0.56 -229.11824798584 28573.6005859375 2.9 -229.15406036377 6615.69458007812 0.67 -246.055038452148 17687.0541992188 1.79 -246.142807006836 36884.310546875 3.74 -246.180618286133 44683.25 4.53 -246.202621459961 5074.580078125 0.51 -262.875 3137.12841796875 0.32 - -RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 -XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 100.075996398926 13907.2685546875 1.41 @@ -1534,20 +768,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -138.091583251953 23510.8125 31.71 -155.117828369141 18610.294921875 25.1 -183.112762451172 74141.34765625 100 -229.118713378906 15723.8720703125 21.21 -247.128883361816 18937.8193359375 25.54 - -RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 138.091583251953 23510.8125 31.71 @@ -1560,50 +781,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 35 -PK$PEAK: m/z int. rel.int. -100.417434692383 3012.53979492188 0.28 -102.05534362793 5758.3828125 0.54 -110.071601867676 46123.9765625 4.3 -112.037220001221 1072468.03125 100 -112.310897827148 3575.49780273438 0.33 -120.003299713135 5156.8876953125 0.48 -120.065299987793 4691.2216796875 0.44 -120.065902709961 10654.81640625 0.99 -125.015129089355 3768.94604492188 0.35 -130.047882080078 4939.74560546875 0.46 -130.049179077148 4996.4912109375 0.47 -132.053268432617 139582.8203125 13.02 -133.037254333496 29048.3193359375 2.71 -134.018768310547 11701.443359375 1.09 -147.712509155273 3520.52807617188 0.33 -153.063293457031 12238.2700195312 1.14 -155.546905517578 4072.21923828125 0.38 -157.506332397461 3476.060546875 0.32 -160.048057556152 194049.171875 18.09 -173.029731750488 18022.41015625 1.68 -177.075286865234 3303.73095703125 0.31 -178.058631896973 344922.0625 32.16 -180.905288696289 3644.25463867188 0.34 -187.095680236816 9869.19897460938 0.92 -191.040191650391 216094.0078125 20.15 -191.058059692383 6976.28173828125 0.65 -191.076469421387 70589.7421875 6.58 -193.122329711914 6411.677734375 0.6 -196.547912597656 3137.29174804688 0.29 -201.074180603027 7072.25317382812 0.66 -203.089859008789 23535.162109375 2.19 -203.09098815918 35861.9765625 3.34 -232.069046020508 176954.0859375 16.5 -249.095626831055 776862.5 72.44 -256.981597900391 3960.87768554688 0.37 - -RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 100.417434692383 3012.53979492188 0.28 @@ -1646,33 +824,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 18 -PK$PEAK: m/z int. rel.int. -107.091743469238 2954.37670898438 3.72 -107.339874267578 2320.88403320312 2.92 -110.071685791016 35854.03515625 45.17 -115.528038024902 2485.31811523438 3.13 -120.081520080566 3132.15551757812 3.95 -124.155448913574 2436.33129882812 3.07 -140.068023681641 35309.353515625 44.49 -141.054458618164 2880.50244140625 3.63 -153.270446777344 2888.85546875 3.64 -154.083778381348 21452.6298828125 27.03 -156.076873779297 3850.58935546875 4.85 -157.152938842773 2905.64404296875 3.66 -169.125030517578 2750.21606445312 3.46 -193.291427612305 2772.30908203125 3.49 -200.121810913086 2855.59790039062 3.6 -212.793746948242 3007.59448242188 3.79 -235.118865966797 4881.416015625 6.15 -253.152229309082 79373.50390625 100 - -RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 -AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 -XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 107.091743469238 2954.37670898438 3.72 @@ -1698,33 +850,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 18 -PK$PEAK: m/z int. rel.int. -101.07137298584 88945.23046875 22.11 -101.107887268066 11458.4409179688 2.85 -102.055484771729 26084.1904296875 6.48 -129.065994262695 76806.580078125 19.1 -129.102340698242 47012.296875 11.69 -130.049964904785 364302.375 90.57 -130.086372375488 29637.9765625 7.37 -131.118072509766 74113.953125 18.43 -132.101959228516 53785.2109375 13.37 -143.117904663086 102293.5859375 25.43 -147.076377868652 402224.125 100 -147.112670898438 37525.787109375 9.33 -157.13346862793 55436.7109375 13.78 -171.112663269043 16159.1127929688 4.02 -197.128387451172 91723.1875 22.8 -243.133743286133 61300.603515625 15.24 -260.160217285156 64525.95703125 16.04 -260.196746826172 15505.5068359375 3.85 - -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 101.07137298584 88945.23046875 22.11 @@ -1750,35 +876,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. -102.054862976074 2515.89672851562 17.27 -104.229377746582 2670.97973632812 18.33 -107.425888061523 3018.11962890625 20.72 -115.45637512207 3103.68212890625 21.3 -125.070919036865 7439.07629394531 51.06 -126.956985473633 2508.49682617188 17.22 -132.102081298828 8144.29418945312 55.9 -142.271881103516 2367.89501953125 16.25 -143.180847167969 2537.232421875 17.42 -143.889801025391 2502.43676757812 17.18 -144.065383911133 4202.63720703125 28.85 -147.819519042969 3093.35034179688 21.23 -153.460296630859 2812.95043945312 19.31 -157.270568847656 2616.5419921875 17.96 -162.07625579834 5481.19189453125 37.62 -171.07600402832 5756.02001953125 39.51 -181.097015380859 4316.86547851562 29.63 -199.107887268066 14568.2543945312 100 -215.066757202148 2878.05126953125 19.76 -263.089477539062 2743.9130859375 18.83 - -RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 -AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 -XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 17.27 @@ -1806,41 +904,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -100.917579650879 5901.88012695312 8.09 -114.893154144287 26118.32421875 35.8 -116.069046020508 2184.07983398438 2.99 -120.003452301025 51449.279296875 70.52 -120.011451721191 4107.23486328125 5.63 -120.842704772949 2651.08349609375 3.63 -128.03197479248 6840.337890625 9.38 -132.053787231445 2915.28295898438 4 -132.306900024414 2790.7412109375 3.82 -143.819931030273 2752.82299804688 3.77 -150.013809204102 3940.181640625 5.4 -159.014289855957 11402.33984375 15.63 -164.029335021973 14976.8408203125 20.53 -168.126541137695 2528.20141601562 3.47 -177.02466583252 51129.326171875 70.08 -178.974731445312 4436.08532714844 6.08 -191.040214538574 42986.630859375 58.92 -191.076782226562 12744.0219726562 17.47 -203.040618896484 12391.6337890625 16.98 -205.05598449707 3205.2880859375 4.39 -207.014587402344 72961.2890625 100 -207.033981323242 5734.98291015625 7.86 -207.05184173584 14531.7172851562 19.92 -218.967933654785 9198.8681640625 12.61 -221.051002502441 15606.8374023438 21.39 -265.072769165039 5121.220703125 7.02 - -RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 100.917579650879 5901.88012695312 8.09 @@ -1874,39 +938,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 24 -PK$PEAK: m/z int. rel.int. -104.992702484131 2385384.125 100 -112.895988464355 53725.052734375 2.25 -113.738670349121 3244.43115234375 0.14 -115.773323059082 2838.77758789062 0.12 -123.003398895264 4121.5126953125 0.17 -130.049285888672 3339.44555664062 0.14 -135.772277832031 3055.81420898438 0.13 -146.019088745117 20828.4692382812 0.87 -148.2451171875 3183.01879882812 0.13 -154.949859619141 3207.18774414062 0.13 -170.042404174805 13054.3935546875 0.55 -176.162475585938 3204.0498046875 0.13 -176.406677246094 3311.90942382812 0.14 -176.992706298828 5391.88793945312 0.23 -186.912040710449 34291.3681640625 1.44 -186.995277404785 71035.099609375 2.98 -192.990707397461 8688.34057617188 0.36 -204.922706604004 23608.8330078125 0.99 -252.058502197266 5009.93701171875 0.21 -269.039306640625 5043.013671875 0.21 -269.085510253906 8565.349609375 0.36 -269.111618041992 15797.35546875 0.66 -273.454193115234 2715.39135742188 0.11 -276.519256591797 3091.81103515625 0.13 - -RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 -AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 -XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 104.992702484131 2385384.125 100 @@ -1938,49 +970,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 34 -PK$PEAK: m/z int. rel.int. -100.076290130615 15373.1440429688 2.1 -110.07160949707 5794.01782226562 0.79 -112.087249755859 249888.84375 34.2 -115.086818695068 27925.59375 3.82 -116.070880889893 383195.171875 52.45 -125.071502685547 6160.11779785156 0.84 -127.050369262695 6405.94409179688 0.88 -128.070724487305 5714.35791015625 0.78 -130.097694396973 15292.7739257812 2.09 -138.055046081543 6695.54516601562 0.92 -140.081733703613 37654.05078125 5.15 -151.12313079834 15857.6005859375 2.17 -157.108329772949 91780.6484375 12.56 -158.092407226562 96465.91796875 13.2 -167.11833190918 5960.1396484375 0.82 -168.990600585938 9701.21533203125 1.33 -172.985542297363 6796.45141601562 0.93 -175.118927001953 405866.296875 55.55 -181.986015319824 16487.8764648438 2.26 -192.11311340332 10794.48046875 1.48 -194.129043579102 12971.6772460938 1.78 -195.112998962402 81582.58203125 11.17 -196.09642791748 30589.373046875 4.19 -199.996185302734 3998.71301269531 0.55 -209.139106750488 5358.55688476562 0.73 -212.139236450195 4401.76123046875 0.6 -213.123260498047 226357.9765625 30.98 -213.143684387207 5190.94213867188 0.71 -226.118835449219 8838.80078125 1.21 -237.134162902832 4934.0205078125 0.68 -238.117828369141 50502.14453125 6.91 -254.160888671875 76172.712890625 10.43 -255.14493560791 201649.6171875 27.6 -272.171432495117 730590.25 100 - -RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 -AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 -XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.076290130615 15373.1440429688 2.1 @@ -2022,22 +1012,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -115.086799621582 4384.91125488281 3.04 -157.133560180664 144051.40234375 100 -161.092239379883 101951.368164062 70.77 -171.149185180664 83047.671875 57.65 -175.107788085938 28340.4921875 19.67 -185.128562927246 53323.5327148438 37.02 -199.144134521484 8823.5625 6.13 - -RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 -AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 -XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 115.086799621582 4384.91125488281 3.04 @@ -2052,24 +1027,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -102.055404663086 50160.4453125 61.35 -103.058689117432 30321.7890625 37.09 -130.049987792969 81759.015625 100 -131.053558349609 65911.845703125 80.62 -148.060333251953 60141.9609375 73.56 -149.063926696777 48054.1865234375 58.78 -168.065742492676 7964.74584960938 9.74 -242.085220336914 16946.2666015625 20.73 -260.095977783203 11718.8095703125 14.33 - -RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 -XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055404663086 50160.4453125 61.35 @@ -2086,42 +1044,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 XCMS groupid (grpid): 313 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -102.055374145508 99060.15625 12.22 -104.053268432617 810346.25 100 -105.037216186523 4860.92724609375 0.6 -105.119819641113 3536.46728515625 0.44 -121.028755187988 4230.94873046875 0.52 -122.060264587402 48331.40625 5.96 -130.049957275391 166260.296875 20.52 -130.059768676758 5725.16845703125 0.71 -131.016021728516 21972.888671875 2.71 -133.031845092773 643111.375 79.36 -136.075653076172 6655.1328125 0.82 -138.59294128418 3106.81518554688 0.38 -140.033798217773 4807.77783203125 0.59 -140.070190429688 5408.396484375 0.67 -142.049545288086 3321.40600585938 0.41 -147.306976318359 3170.48095703125 0.39 -149.023406982422 131090.984375 16.18 -150.058334350586 539588 66.59 -153.8173828125 2858.638671875 0.35 -167.081314086914 15029.8408203125 1.85 -168.065551757812 121723.78125 15.02 -170.062957763672 31012.787109375 3.83 -185.091812133789 4823.31982421875 0.6 -186.126800537109 3235.509765625 0.4 -216.06852722168 75573.1875 9.33 -262.074645996094 45437.76171875 5.61 -279.099304199219 7316.77685546875 0.9 - -RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 -AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 -XCMS groupid (grpid): 313 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055374145508 99060.15625 12.22 @@ -2156,79 +1079,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 64 -PK$PEAK: m/z int. rel.int. -116.98596572876 61798.4921875 36.7 -120.081001281738 11129.6591796875 6.61 -122.500762939453 2979.67431640625 1.77 -123.669364929199 2818.08227539062 1.67 -124.297996520996 2718.25439453125 1.61 -126.041282653809 2491.48876953125 1.48 -134.996688842773 50228.63671875 29.83 -135.49528503418 2877.74267578125 1.71 -135.777297973633 2776.31372070312 1.65 -136.076446533203 2825.89599609375 1.68 -140.002098083496 10751.1904296875 6.39 -149.023277282715 8917.1533203125 5.3 -150.026840209961 13717.3823242188 8.15 -153.006996154785 5331.53100585938 3.17 -158.012390136719 19069.6362304688 11.33 -165.993629455566 13241.3037109375 7.86 -169.017456054688 13469.8449707031 8 -176.023086547852 3675.767578125 2.18 -181.017181396484 10685.3251953125 6.35 -183.033027648926 11589.2138671875 6.88 -183.073997497559 4341.4931640625 2.58 -184.004425048828 64257.958984375 38.16 -187.028060913086 20497.5346679688 12.17 -189.010116577148 3022.36352539062 1.79 -192.031799316406 21062.65234375 12.51 -192.032958984375 60132.24609375 35.71 -194.048889160156 30368.8994140625 18.04 -196.004333496094 4326.826171875 2.57 -197.012634277344 5415.9453125 3.22 -199.02751159668 3031.81616210938 1.8 -201.04370880127 17200.8422851562 10.22 -202.015258789062 14707.4057617188 8.73 -206.012451171875 10541.4848632812 6.26 -207.019973754883 17314.962890625 10.28 -208.028656005859 6188.95556640625 3.68 -209.879653930664 2802.0390625 1.66 -210.043609619141 38763.333984375 23.02 -212.058746337891 31749.2138671875 18.86 -214.049499511719 3524.46118164062 2.09 -216.12255859375 3983.77563476562 2.37 -220.028350830078 27485.8828125 16.32 -224.022994995117 39214.3447265625 23.29 -225.031646728516 4745.40576171875 2.82 -226.31071472168 2903.41137695312 1.72 -232.589385986328 3353.01708984375 1.99 -233.060745239258 14478.4443359375 8.6 -235.027847290039 17812.7006835938 10.58 -235.075042724609 10675.3815917969 6.34 -238.038345336914 112116.19140625 66.58 -242.033256530762 26456.486328125 15.71 -247.039764404297 10463.0517578125 6.21 -252.053573608398 3761.64624023438 2.23 -253.038848876953 11243.70703125 6.68 -256.048934936523 168380.69140625 100 -257.906707763672 2842.23803710938 1.69 -258.058746337891 2875.9072265625 1.71 -260.416839599609 3550.6279296875 2.11 -261.0546875 50311.10546875 29.88 -274.060211181641 10396.4326171875 6.17 -279.065093994141 38826.17578125 23.06 -279.905609130859 3107.13793945312 1.85 -280.049163818359 13564.6298828125 8.06 -280.126480102539 3986.17358398438 2.37 -302.081359863281 12904.4560546875 7.66 - -RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 116.98596572876 61798.4921875 36.7 @@ -2300,30 +1151,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -101.264610290527 2750.7802734375 0.33 -103.054683685303 29620.525390625 3.51 -119.951507568359 2629.16333007812 0.31 -120.081024169922 843602.5625 100 -134.044914245605 4878.39013671875 0.58 -143.130569458008 2861.20629882812 0.34 -150.797470092773 2805.65991210938 0.33 -153.656585693359 2774.79541015625 0.33 -153.720336914062 3543.21435546875 0.42 -157.364059448242 2556.23803710938 0.3 -189.584426879883 3025.72802734375 0.36 -196.631576538086 2650.54321289062 0.31 -221.813919067383 2534.84301757812 0.3 -239.329803466797 2676.6943359375 0.32 -267.996520996094 2868.07666015625 0.34 - -RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 -AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 -XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 101.264610290527 2750.7802734375 0.33 @@ -2346,25 +1174,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -103.039367675781 34832.5 1.31 -110.035217285156 114180.3125 4.3 -110.071636199951 9775.0302734375 0.37 -115.039245605469 143172.0625 5.39 -128.045837402344 25904.94140625 0.98 -133.049606323242 164647.703125 6.2 -136.014129638672 190198.140625 7.16 -153.040679931641 2656807.5 100 -154.024673461914 285199.78125 10.73 -154.037750244141 3651.73815917969 0.14 - -RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.039367675781 34832.5 1.31 @@ -2382,27 +1192,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 332 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -111.116577148438 2635.97485351562 3.74 -113.805793762207 2529.7333984375 3.59 -127.086990356445 3527.62426757812 5 -160.03483581543 3110.06176757812 4.41 -176.903930664062 2737.58935546875 3.88 -194.251007080078 2985.20288085938 4.23 -200.040542602539 2946.06127929688 4.18 -214.034713745117 5480.310546875 7.77 -230.111846923828 3778.5263671875 5.36 -269.040222167969 2981.3544921875 4.23 -287.050201416016 70541.3828125 100 -304.021636962891 2973.06982421875 4.21 - -RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 -XCMS groupid (grpid): 332 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.116577148438 2635.97485351562 3.74 @@ -2422,32 +1212,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 XCMS groupid (grpid): 346 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -112.08748626709 146886.8125 0.82 -112.094039916992 21488.705078125 0.12 -113.071746826172 19570.8203125 0.11 -114.102615356445 20782.029296875 0.12 -115.087265014648 22572.4765625 0.13 -116.070877075195 1167010.625 6.51 -118.086471557617 17936758 100 -130.088272094727 18935.30078125 0.11 -130.097534179688 535976.9375 2.99 -157.108123779297 159862.4375 0.89 -158.092407226562 499801.9375 2.79 -173.093551635742 16882.005859375 0.09 -175.118896484375 6728599.5 37.51 -248.061279296875 26782.0078125 0.15 -287.312866210938 15858.4033203125 0.09 -303.088562011719 14864.9921875 0.08 -309.474395751953 14699.423828125 0.08 - -RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 -AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 -XCMS groupid (grpid): 346 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.08748626709 146886.8125 0.82 @@ -2472,38 +1237,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -100.039585113525 9444.572265625 2.1 -100.112510681152 4955.95324707031 1.1 -112.039520263672 31905.9140625 7.1 -127.039150238037 61312.3046875 13.64 -128.107162475586 42391.6171875 9.43 -132.102005004883 103454.9296875 23.01 -138.054862976074 10511.0197753906 2.34 -143.057632446289 38482.171875 8.56 -144.101860046387 65653.876953125 14.6 -145.049560546875 9926.17553710938 2.21 -156.065551757812 4761.87841796875 1.06 -161.068237304688 45802.732421875 10.19 -164.107009887695 19570.392578125 4.35 -168.101844787598 17490.9350585938 3.89 -170.117294311523 17648.171875 3.93 -182.117782592773 6638.52709960938 1.48 -194.117576599121 10761.9438476562 2.39 -210.112579345703 30784.28515625 6.85 -212.128120422363 113259.09375 25.19 -230.138610839844 449533.796875 100 -248.149200439453 51917.765625 11.55 -258.133483886719 262517.1796875 58.4 -276.143981933594 282184.421875 62.77 - -RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 -AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 -XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 100.039585113525 9444.572265625 2.1 @@ -2534,32 +1268,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -102.055332183838 142006.7578125 1.76 -103.047687530518 8375.70458984375 0.1 -103.054668426514 268094.84375 3.32 -120.080982208252 8079321.5 100 -130.049942016602 198549.390625 2.46 -131.049301147461 36250.283203125 0.45 -138.368667602539 5218.921875 0.06 -148.060356140137 534186.1875 6.61 -148.891082763672 5547.021484375 0.07 -177.852951049805 5688.75244140625 0.07 -186.091201782227 6964.56787109375 0.09 -249.123100280762 17289.486328125 0.21 -256.870849609375 6559.6240234375 0.08 -260.092071533203 5487.70556640625 0.07 -277.120513916016 6250.375 0.08 -288.727630615234 5923.0712890625 0.07 -295.128723144531 58788.61328125 0.73 - -RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 -AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 -XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.055332183838 142006.7578125 1.76 @@ -2584,32 +1293,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -104.107410430908 45445.0532226562 28.44 -110.071598052979 51516.23046875 32.24 -120.003589630127 9061.71264648438 5.67 -123.053497314453 3491.818359375 2.19 -134.01887512207 106217.15625 66.47 -136.075775146484 159790.208984375 100 -151.047775268555 36674.7578125 22.95 -152.031753540039 35819.25 22.42 -164.930152893066 28944.359375 18.11 -169.058418273926 38966.01171875 24.39 -169.094543457031 6104.97998046875 3.82 -180.001739501953 3172.265625 1.99 -180.903884887695 14926.0913085938 9.34 -253.0791015625 5362.046875 3.36 -280.089813232422 7840.12280273438 4.91 -281.073699951172 8634.50512695312 5.4 -298.06755065918 7433.56958007812 4.65 - -RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 -AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 -XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 104.107410430908 45445.0532226562 28.44 @@ -2634,26 +1318,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -111.092044830322 3689.33081054688 1.1 -116.070919036865 336741.171875 100 -159.112739562988 52682.78515625 15.64 -167.081245422363 3685.39794921875 1.09 -167.082145690918 4190.14318847656 1.24 -171.07633972168 4355.65686035156 1.29 -185.092567443848 8349.00219726562 2.48 -187.107933044434 19301.447265625 5.73 -189.086318969727 22890.203125 6.8 -203.102607727051 91094.42578125 27.05 -213.087280273438 7243.43408203125 2.15 - -RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 -AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 -XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 111.092044830322 3689.33081054688 1.1 @@ -2672,56 +1337,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 41 -PK$PEAK: m/z int. rel.int. -101.071464538574 18300.72265625 15.38 -110.023998260498 48480.4204101562 40.75 -113.107967376709 3844.98352050781 3.23 -124.03946685791 13353.3503417969 11.22 -124.075870513916 5861.478515625 4.93 -127.050140380859 4493.58642578125 3.78 -129.066055297852 4448.10009765625 3.74 -129.102584838867 12039.0185546875 10.12 -130.049987792969 118967.69140625 100 -131.045135498047 25015.6328125 21.03 -138.091522216797 15838.521484375 13.31 -141.065841674805 13160.8203125 11.06 -141.102478027344 16653.923828125 14 -143.118049621582 114683.799316406 96.4 -147.076370239258 63123.45703125 53.06 -152.03392791748 4913.28955078125 4.13 -152.070350646973 12275.3500976562 10.32 -155.04541015625 5225.84326171875 4.39 -155.118179321289 7250.77001953125 6.09 -156.02904510498 104355.20703125 87.72 -157.097358703613 9219.17309570312 7.75 -158.092620849609 18440.1302490234 15.5 -169.060928344727 6712.3115234375 5.64 -170.044723510742 58722.150390625 49.36 -171.112854003906 12748.3640136719 10.72 -172.071853637695 12358.83984375 10.39 -173.055656433105 101685.10546875 85.47 -182.129089355469 23088.28125 19.41 -183.112991333008 70923.25 59.62 -186.087554931641 6614.74169921875 5.56 -187.071189880371 61023.685546875 51.29 -190.082206726074 87795.796875 73.8 -199.107192993164 6823.1240234375 5.74 -200.139785766602 12713.0029296875 10.69 -204.097816467285 67561.6640625 56.79 -211.107727050781 19553.7563476562 16.44 -223.107292175293 15609.9038085938 13.12 -228.134773254395 16161.6909179688 13.58 -258.145492553711 12506.9262695312 10.51 -261.076461791992 5600.09375 4.71 -285.155197143555 19601.1606445312 16.48 - -RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 -XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071464538574 18300.72265625 15.38 @@ -2770,54 +1386,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 39 -PK$PEAK: m/z int. rel.int. -102.055488586426 3576.6201171875 2.29 -106.050338745117 60478.6015625 38.68 -112.64949798584 2889.20166015625 1.85 -114.09162902832 24265.951171875 15.52 -116.034889221191 3464.34204101562 2.22 -116.070892333984 42441.279296875 27.14 -118.086521148682 12694.5551757812 8.12 -120.065841674805 5843.3857421875 3.74 -125.10701751709 6236.45361328125 3.99 -125.107727050781 4460.64892578125 2.85 -143.08162689209 16575.1611328125 10.6 -145.061111450195 4047.91162109375 2.59 -155.118011474609 5382.689453125 3.44 -155.11897277832 3734.548828125 2.39 -157.060935974121 24250.25 15.51 -159.112808227539 156353.765625 100 -159.113739013672 3697.47241210938 2.36 -161.092155456543 34923.1943359375 22.34 -166.177749633789 2888.244140625 1.85 -171.077407836914 4816.36328125 3.08 -173.128448486328 89239.515625 57.08 -175.071128845215 43445.947265625 27.79 -183.112617492676 4955.513671875 3.17 -187.107650756836 12120.2392578125 7.75 -189.087104797363 19462.6240234375 12.45 -193.081977844238 92993.50390625 59.48 -198.921890258789 3008.00170898438 1.92 -201.123252868652 39084.212890625 25 -202.244415283203 3381.41357421875 2.16 -205.11808013916 20551.8833007812 13.14 -207.097396850586 3845.00024414062 2.46 -208.270767211914 3350.55541992188 2.14 -219.135238647461 3163.32836914062 2.02 -255.378860473633 3034.83129882812 1.94 -270.143188476562 3606.33642578125 2.31 -276.966583251953 3468.1474609375 2.22 -304.058044433594 3342.54663085938 2.14 -304.39501953125 3399.11840820312 2.17 -309.902038574219 3108.3212890625 1.99 - -RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 -XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 102.055488586426 3576.6201171875 2.29 @@ -2864,29 +1433,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -118.766929626465 2792.95947265625 0.21 -133.049362182617 4987.00708007812 0.38 -155.031463623047 6253.12939453125 0.48 -155.032363891602 3902.88134765625 0.3 -156.391296386719 3223.2578125 0.25 -173.128509521484 4659.6298828125 0.36 -174.131927490234 11407.2829589844 0.88 -175.022644042969 1303447.25 100 -193.032424926758 3446.2578125 0.26 -193.298492431641 2871.95751953125 0.22 -194.809097290039 2825.58129882812 0.22 -216.04899597168 19431.1591796875 1.49 -294.689575195312 3187.49096679688 0.24 -307.064880371094 112655.33203125 8.64 - -RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 118.766929626465 2792.95947265625 0.21 @@ -2908,23 +1455,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -112.037281036377 85147.5859375 27.02 -136.075698852539 6109.5654296875 1.94 -140.068290710449 10018.8166503906 3.18 -150.052665710449 61469.9375 19.51 -211.104759216309 13888.5063476562 4.41 -221.125801086426 5436.90771484375 1.73 -239.136528015137 118789.87890625 37.69 -310.173461914062 315141.34375 100 - -RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 112.037281036377 85147.5859375 27.02 @@ -2940,41 +1471,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -102.055355072021 50134.0400390625 6.1 -107.04927444458 12013.4572753906 1.46 -119.049381256104 147124.9453125 17.91 -120.052787780762 10326.5603027344 1.26 -121.065071105957 11237.3334960938 1.37 -123.044284820557 212768.369140625 25.91 -125.071075439453 5314.79223632812 0.65 -130.049957275391 172159.390625 20.96 -131.053672790527 29080.9599609375 3.54 -136.075721740723 821289.8125 100 -137.060760498047 3881.92492675781 0.47 -137.079208374023 93793.65625 11.42 -147.043998718262 117812.943359375 14.34 -147.076271057129 46299.0361328125 5.64 -148.079872131348 27249.5419921875 3.32 -153.065826416016 16059.1528320312 1.96 -165.054618835449 473759.9296875 57.68 -182.081199645996 298031.328125 36.29 -202.086204528809 92862.9609375 11.31 -208.105644226074 6027.32958984375 0.73 -212.064224243164 40951.513671875 4.99 -247.107452392578 206649.390625 25.16 -248.09130859375 111737.50390625 13.61 -294.09651184082 75939.826171875 9.25 -311.131500244141 43559.3193359375 5.3 -311.137954711914 3476.56726074219 0.42 - -RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 -XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 102.055355072021 50134.0400390625 6.1 @@ -3008,34 +1505,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -101.525428771973 4244.95068359375 35.51 -101.695213317871 3385.59912109375 28.32 -119.048828125 4152.005859375 34.74 -123.044132232666 3785.5224609375 31.67 -124.907073974609 4038.091796875 33.78 -126.253456115723 3662.13037109375 30.64 -130.359146118164 3944.45581054688 33 -136.075408935547 7209.80151367188 60.32 -145.595932006836 3384.28491210938 28.31 -150.716735839844 4027.36254882812 33.69 -165.054832458496 11952.9467773438 100 -182.080932617188 4217.93798828125 35.29 -183.308929443359 3979.28833007812 33.29 -190.214126586914 3634.75854492188 30.41 -275.897308349609 4505.84912109375 37.7 -285.324310302734 4988.541015625 41.73 -313.157730102539 5351.81689453125 44.77 -324.759063720703 3623.89794921875 30.32 -329.386474609375 3902.72241210938 32.65 - -RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 35.51 @@ -3062,74 +1532,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 59 -PK$PEAK: m/z int. rel.int. -100.000617980957 2764.93823242188 1.39 -101.071342468262 52776.33203125 26.46 -110.060340881348 24591.759765625 12.33 -111.924682617188 2987.87060546875 1.5 -113.071136474609 3521.54345703125 1.77 -113.107749938965 4745.8115234375 2.38 -116.03458404541 7157.07080078125 3.59 -118.086532592773 152523.0625 76.46 -124.039489746094 95420.796875 47.83 -124.0751953125 5830.203125 2.92 -125.355590820312 2952.05908203125 1.48 -127.08674621582 14919.6650390625 7.48 -129.065933227539 16939.873046875 8.49 -129.102073669434 5174.90893554688 2.59 -129.56950378418 3229.58862304688 1.62 -131.118225097656 17803.7077636719 8.92 -133.050811767578 7192.8984375 3.61 -133.060806274414 179811.671875 90.14 -138.091178894043 11768.0251464844 5.9 -141.065505981445 5540.62353515625 2.78 -141.102127075195 18097.263671875 9.07 -141.112274169922 3000.49243164062 1.5 -143.117965698242 4690.75146484375 2.35 -145.060546875 39804.20703125 19.95 -154.09748840332 199481.4375 100 -154.110397338867 6653.892578125 3.34 -155.015762329102 4930.830078125 2.47 -155.081466674805 134560.96875 67.46 -155.117683410645 9135.45166015625 4.58 -155.152099609375 3026.45239257812 1.52 -157.133438110352 94024.890625 47.13 -158.092193603516 6244.7109375 3.13 -169.060424804688 5067.861328125 2.54 -170.044631958008 96956.9140625 48.6 -172.10791015625 36266.9609375 18.18 -178.415512084961 2798.56494140625 1.4 -182.092483520508 98820.796875 49.54 -182.128387451172 56813.08203125 28.48 -183.076568603516 32172.50390625 16.13 -183.112602233887 49895.705078125 25.01 -185.128265380859 24880.546875 12.47 -186.08716583252 24211.0078125 12.14 -187.071311950684 88360.20703125 44.29 -189.123641967773 17734.556640625 8.89 -196.948913574219 2996.55834960938 1.5 -200.103057861328 19847.759765625 9.95 -200.139114379883 16344.5825195312 8.19 -201.124221801758 4613.8994140625 2.31 -204.097801208496 76574.49609375 38.39 -208.096878051758 5119.6318359375 2.57 -210.124572753906 14695.6591796875 7.37 -211.107757568359 18789.5859375 9.42 -225.123199462891 4797.7587890625 2.41 -228.134841918945 26519.537109375 13.29 -245.35807800293 3679.95971679688 1.84 -255.133773803711 6747.7666015625 3.38 -272.159423828125 10641.6845703125 5.33 -299.171508789062 68947.8515625 34.56 -317.116455078125 4209.64306640625 2.11 - -RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 -AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 -XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 100.000617980957 2764.93823242188 1.39 @@ -3196,48 +1599,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 33 -PK$PEAK: m/z int. rel.int. -101.071388244629 143180.492919922 20.61 -102.055271148682 24799.04296875 3.57 -110.071514129639 4683.70764160156 0.67 -110.096813201904 52555.44140625 7.56 -112.075988769531 34526.7607421875 4.97 -112.112503051758 26669.7333984375 3.84 -113.071197509766 4852.32629394531 0.7 -118.086502075195 21080.421875 3.03 -120.065803527832 56865.564453125 8.19 -128.107093811035 220110.3671875 31.68 -129.102348327637 93544.12890625 13.46 -130.049896240234 14120.724609375 2.03 -130.086334228516 207334.921875 29.84 -138.09105682373 10252.4157714844 1.48 -141.065902709961 4718.63427734375 0.68 -142.122779846191 7076.05712890625 1.02 -144.102104187012 3472.76672363281 0.5 -155.117156982422 16230.1065673828 2.34 -155.118110656738 19353.3371582031 2.79 -157.097038269043 24982.0411376953 3.6 -159.076553344727 9673.98974609375 1.39 -173.128372192383 694732.190429688 100 -175.107643127441 98712.125 14.21 -183.112533569336 5188.830078125 0.75 -185.092224121094 11217.31640625 1.61 -187.144203186035 13531.6088867188 1.95 -201.123428344727 75863.087890625 10.92 -203.102951049805 40584.607421875 5.84 -207.097984313965 13394.4077148438 1.93 -219.133766174316 27715.28515625 3.99 -224.080978393555 4571.36254882812 0.66 -258.145965576172 26688.8759765625 3.84 -302.170928955078 15033.4965820312 2.16 - -RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 101.071388244629 143180.492919922 20.61 @@ -3278,16 +1640,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. -323.039337158203 9602.89892578125 100 - -RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 323.039337158203 9602.89892578125 100 @@ -3296,23 +1649,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 XCMS groupid (grpid): 429 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -110.071594238281 18136.025390625 100 -111.771446228027 2785.8037109375 15.36 -117.990272521973 2784.25244140625 15.35 -156.076690673828 14272.5439453125 78.7 -165.825180053711 2898.11499023438 15.98 -202.852157592773 3820.03295898438 21.06 -255.132080078125 4374.06005859375 24.12 -309.125244140625 6484.82861328125 35.76 - -RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 -AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 -XCMS groupid (grpid): 429 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071594238281 18136.025390625 100 @@ -3328,18 +1665,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -102.05542755127 26123.17578125 50.58 -157.133659362793 51649.9677734375 100 -233.113418579102 43267.4111328125 83.77 - -RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 -AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 -XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 102.05542755127 26123.17578125 50.58 @@ -3350,33 +1676,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 18 -PK$PEAK: m/z int. rel.int. -102.055393218994 28924.8486328125 15.37 -115.054626464844 5557.07958984375 2.95 -117.057487487793 6078.82861328125 3.23 -130.05005645752 4868.30004882812 2.59 -130.065124511719 96286.6640625 51.16 -132.081016540527 81510.7309570312 43.31 -142.065338134766 23379.9931640625 12.42 -144.080947875977 76872.9123535156 40.85 -159.091697692871 188204.9296875 100 -160.075492858887 27109.7802734375 14.4 -160.094924926758 11488.8818359375 6.1 -170.059936523438 126897.40625 67.43 -185.055725097656 4065.85803222656 2.16 -187.143844604492 3390.4921875 1.8 -188.070938110352 5657.86596679688 3.01 -290.107940673828 6866.68310546875 3.65 -299.102325439453 15749.515625 8.37 -317.112945556641 71396.86328125 37.94 - -RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 -AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 -XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 102.055393218994 28924.8486328125 15.37 @@ -3402,38 +1702,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 XCMS groupid (grpid): 451 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -109.028854370117 77211.3671875 100 -112.417579650879 2861.51879882812 3.71 -116.994819641113 14928.2919921875 19.33 -120.833572387695 2670.53662109375 3.46 -124.93717956543 4491.90380859375 5.82 -127.038955688477 18605.169921875 24.1 -140.010711669922 17025.10546875 22.05 -142.948211669922 6705.46044921875 8.68 -145.049789428711 6557.4921875 8.49 -162.45671081543 3080.2978515625 3.99 -163.060287475586 22311.455078125 28.9 -164.930374145508 42782.25390625 55.41 -173.020812988281 63736.734375 82.55 -178.944793701172 22036.150390625 28.54 -215.009567260742 14709.431640625 19.05 -218.967132568359 51529.28515625 66.74 -236.957992553711 29484.544921875 38.19 -244.980163574219 4468.62158203125 5.79 -261.036590576172 47865.4765625 61.99 -273.154998779297 3246.16064453125 4.2 -276.924835205078 5296.65771484375 6.86 -316.950531005859 7445.36279296875 9.64 -335.071899414062 3603.01391601562 4.67 - -RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 -AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 -XCMS groupid (grpid): 451 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 109.028854370117 77211.3671875 100 @@ -3464,42 +1733,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -101.071472167969 40989.35546875 16.42 -102.055446624756 14464.6982421875 5.79 -106.050281524658 80382.76171875 32.2 -120.065902709961 40173.86328125 16.09 -129.066017150879 38798.3251953125 15.54 -129.102531433105 6366.61889648438 2.55 -130.050018310547 20780.3076171875 8.32 -131.117980957031 47030.1105957031 18.84 -133.060852050781 12427.3515625 4.98 -136.06169128418 84242.04296875 33.75 -138.091377258301 18406.2822265625 7.37 -147.076324462891 25436.30859375 10.19 -169.133491516113 34432.833984375 13.79 -173.128471374512 11148.4367675781 4.47 -183.112915039062 33628.2265625 13.47 -187.144172668457 29905.9438476562 11.98 -196.144470214844 249633.48046875 100 -197.128395080566 209243.3671875 83.82 -199.071243286133 18248.08203125 7.31 -200.139266967773 21929.404296875 8.78 -214.154937744141 81418.5380859375 32.62 -216.097778320312 94867.9609375 38 -217.08186340332 45287.48046875 18.14 -225.123306274414 23002.673828125 9.21 -228.134292602539 7546.26806640625 3.02 -234.108322143555 24262.263671875 9.72 -329.181365966797 16518.06640625 6.62 - -RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 -AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 -XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 101.071472167969 40989.35546875 16.42 @@ -3534,37 +1768,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. -102.055809020996 3488.69775390625 0.63 -105.00089263916 16334.1181640625 2.95 -105.978267669678 15953.0170898438 2.88 -117.996109008789 6811.37060546875 1.23 -120.081089019775 12795.6015625 2.31 -122.027233123779 553120.8125 100 -130.050003051758 84061.3359375 15.2 -131.994018554688 4202.173828125 0.76 -153.06568145752 19282.65625 3.49 -155.081420898438 13185.5791015625 2.38 -159.02214050293 4183.79833984375 0.76 -177.999046325684 83820.31640625 15.15 -181.060920715332 10014.1801757812 1.81 -185.037872314453 57737.03515625 10.44 -195.025619506836 156542.8203125 28.3 -199.071296691895 32353.5556640625 5.85 -205.994338989258 13034.6630859375 2.36 -223.02042388916 75684.09375 13.68 -231.043304443359 212588.828125 38.43 -289.0302734375 27259.474609375 4.93 -289.031494140625 22851.3984375 4.13 -335.035797119141 6442.3271484375 1.16 - -RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 -AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 -XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055809020996 3488.69775390625 0.63 @@ -3594,100 +1798,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 513 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 85 -PK$PEAK: m/z int. rel.int. -100.039588928223 12111.5087890625 4.67 -107.049629211426 4299.3486328125 1.66 -110.023170471191 3329.40161132812 1.28 -113.107704162598 4920.34716796875 1.9 -116.034530639648 7970.45849609375 3.07 -116.070457458496 3458.05126953125 1.33 -116.985847473145 13577.693359375 5.23 -119.073257446289 52893.6640625 20.38 -130.049957275391 20132.3671875 7.76 -133.060897827148 144405.171875 55.65 -134.060043334961 17994.07421875 6.93 -134.981506347656 5619.01708984375 2.17 -135.068466186523 23966.64453125 9.24 -138.09162902832 13969.5419921875 5.38 -141.102188110352 37979.31640625 14.64 -143.118011474609 7567.67626953125 2.92 -147.076568603516 19166.4921875 7.39 -155.117233276367 6305.6201171875 2.43 -156.102005004883 36974.96875 14.25 -158.013305664062 4057.98681640625 1.56 -165.070190429688 5099.9306640625 1.97 -171.112991333008 4143.97216796875 1.6 -173.092239379883 15757.16796875 6.07 -179.085739135742 7024.31640625 2.71 -181.064788818359 5268.21240234375 2.03 -181.101837158203 5614.2802734375 2.16 -183.080139160156 12282.3447265625 4.73 -183.113555908203 29961.744140625 11.55 -184.096923828125 12666.150390625 4.88 -187.075881958008 4133.361328125 1.59 -187.142852783203 3805.51293945312 1.47 -188.072265625 11006.3916015625 4.24 -189.04345703125 4672.9296875 1.8 -191.085342407227 22742.767578125 8.76 -194.072357177734 13341.189453125 5.14 -195.080490112305 19792.763671875 7.63 -201.123229980469 259482.203125 100 -207.079467773438 39465.890625 15.21 -209.096343994141 56589.96875 21.81 -210.067993164062 4406.3505859375 1.7 -211.075164794922 20023.044921875 7.72 -213.090377807617 18122.58984375 6.98 -215.072402954102 3484.60229492188 1.34 -219.079452514648 26361.6953125 10.16 -221.060852050781 4412.328125 1.7 -222.067459106445 3540.63134765625 1.36 -223.074951171875 7758.408203125 2.99 -224.080169677734 7972.9208984375 3.07 -225.090362548828 25800.498046875 9.94 -229.083251953125 3768.3662109375 1.45 -229.118225097656 12735.6953125 4.91 -230.070190429688 5364.15283203125 2.07 -235.075057983398 126146.1484375 48.61 -237.090667724609 160906.78125 62.01 -239.069213867188 14495.7060546875 5.59 -240.101486206055 4774.25439453125 1.84 -241.085800170898 46825.71484375 18.05 -242.118072509766 7847.2568359375 3.02 -248.07975769043 6978.37646484375 2.69 -248.124008178711 5452.91552734375 2.1 -252.101409912109 75927.4921875 29.26 -253.086029052734 26955.53515625 10.39 -254.117233276367 172187.140625 66.36 -256.095886230469 16094.89453125 6.2 -256.129821777344 3579.3505859375 1.38 -257.084869384766 6229.66748046875 2.4 -263.070037841797 17579.080078125 6.77 -265.084991455078 22661.712890625 8.73 -269.128082275391 117529.4765625 45.29 -270.111968994141 75451.5546875 29.08 -271.095458984375 6631.2734375 2.56 -280.097412109375 8217.4287109375 3.17 -281.081176757812 37312.8984375 14.38 -281.109832763672 5784.72265625 2.23 -283.096374511719 65701.3984375 25.32 -298.107055664062 90345.890625 34.82 -299.091491699219 8044.08203125 3.1 -300.122497558594 13494.9658203125 5.2 -315.133636474609 233480.109375 89.98 -316.117401123047 35712.87890625 13.76 -319.153411865234 5623.4189453125 2.17 -327.087799072266 5716.10888671875 2.2 -343.513671875 4175.29833984375 1.61 -344.113220214844 18831.517578125 7.26 -361.139190673828 34313.515625 13.22 - -RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 -XCMS groupid (grpid): 513 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 100.039588928223 12111.5087890625 4.67 @@ -3780,43 +1891,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 28 -PK$PEAK: m/z int. rel.int. -101.071460723877 22447.7890625 9.82 -102.055389404297 124352.671875 54.37 -102.202476501465 3083.99609375 1.35 -112.222114562988 3042.80590820312 1.33 -116.071235656738 6828.22705078125 2.99 -120.06575012207 122754.9296875 53.68 -130.049751281738 29039.6904296875 12.7 -140.07054901123 11533.4318847656 5.04 -142.122718811035 10574.3703613281 4.62 -143.118179321289 3994.87170410156 1.75 -148.060852050781 4624.80590820312 2.02 -152.107116699219 3751.466796875 1.64 -154.849838256836 3004.14819335938 1.31 -169.06022644043 4621.54443359375 2.02 -170.118118286133 7709.37158203125 3.37 -185.092147827148 11393.6999511719 4.98 -187.144096374512 105053.1640625 45.94 -197.129096984863 10520.5854492188 4.6 -202.127166748047 4503.88134765625 1.97 -213.086868286133 78922.734375 34.51 -215.138969421387 228697.65625 100 -231.097595214844 136025.984375 59.48 -231.119110107422 6252.3779296875 2.73 -231.143371582031 3239.9208984375 1.42 -238.79475402832 3672.62524414062 1.61 -242.328903198242 3181.13891601562 1.39 -243.1337890625 47365.04296875 20.71 -249.107627868652 8284.73291015625 3.62 - -RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 101.071460723877 22447.7890625 9.82 @@ -3852,35 +1927,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. -100.313407897949 6955.587890625 2.25 -103.620452880859 5906.43359375 1.91 -119.049404144287 67519.607421875 21.83 -120.495223999023 7355.00341796875 2.38 -123.0442237854 108176.8671875 34.98 -124.589881896973 6751.685546875 2.18 -136.075706481934 309278.046875 100 -147.044059753418 50436.212890625 16.31 -152.85009765625 7171.017578125 2.32 -160.325393676758 6112.95458984375 1.98 -165.054527282715 239925.640625 77.58 -182.081161499023 135656.0546875 43.86 -215.139312744141 8024.45361328125 2.59 -216.112907409668 12928.3149414062 4.18 -216.143112182617 8893.7724609375 2.88 -246.316207885742 5869.61962890625 1.9 -253.381652832031 6271.06396484375 2.03 -351.907806396484 7833.08203125 2.53 -353.493469238281 6891.98046875 2.23 -362.615264892578 7317.9599609375 2.37 - -RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 -AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 -XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 100.313407897949 6955.587890625 2.25 @@ -3908,20 +1955,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 XCMS groupid (grpid): 537 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -113.532424926758 3462.68896484375 100 -117.139762878418 3111.56518554688 89.86 -141.411041259766 2775.10424804688 80.14 -159.579620361328 2853.40112304688 82.4 -165.934677124023 2729.99926757812 78.84 - -RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 -AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 -XCMS groupid (grpid): 537 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.532424926758 3462.68896484375 100 @@ -3934,32 +1968,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -101.071418762207 13405.0166015625 20.94 -102.055389404297 19491.09765625 30.45 -129.066070556641 7568.572265625 11.82 -129.102325439453 13277.869140625 20.74 -130.049949645996 64014.865234375 100 -133.060836791992 14907.283203125 23.29 -134.044883728027 8920.19677734375 13.93 -138.09130859375 3732.62670898438 5.83 -141.102401733398 13211.5419921875 20.64 -147.076400756836 52952.89453125 82.72 -148.060424804688 4422.49047851562 6.91 -183.113243103027 9372.2578125 14.64 -196.144485473633 17163.5512695312 26.81 -197.12858581543 21672.10546875 33.85 -200.139236450195 11779.333984375 18.4 -201.123420715332 28117.728515625 43.92 -229.118255615234 7021.28491210938 10.97 - -RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 -AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 -XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.071418762207 13405.0166015625 20.94 @@ -3984,44 +1993,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 29 -PK$PEAK: m/z int. rel.int. -102.766708374023 3929.609375 7.5 -117.806762695312 3366.19604492188 6.43 -118.686012268066 3622.3388671875 6.91 -123.743171691895 3217.89379882812 6.14 -125.071136474609 12022.4211425781 22.95 -128.317962646484 2899.56469726562 5.53 -136.075866699219 23457.38671875 44.78 -142.836349487305 3245.5166015625 6.2 -147.454162597656 3399.47290039062 6.49 -151.377349853516 3015.4287109375 5.76 -155.045272827148 3647.17114257812 6.96 -165.054244995117 5754.60986328125 10.98 -167.081008911133 6179.26220703125 11.8 -167.082138061523 5944.7177734375 11.35 -175.066543579102 3524.22631835938 6.73 -182.081329345703 4438.41357421875 8.47 -185.092002868652 52388.046875 100 -196.059860229492 4624.06640625 8.83 -196.061447143555 4606.38916015625 8.79 -211.785034179688 3312.98022460938 6.32 -213.086883544922 6513.75048828125 12.43 -243.112808227539 6943.72216796875 13.25 -243.903228759766 3231.54345703125 6.17 -279.134262084961 20368.2421875 38.88 -317.111999511719 7535.61669921875 14.38 -317.114227294922 13560.7890625 25.89 -359.123138427734 5193.3125 9.91 -359.126098632812 3799.70556640625 7.25 -394.346771240234 3509.42309570312 6.7 - -RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 -AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 -XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 102.766708374023 3929.609375 7.5 @@ -4058,36 +2030,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -100.988891601562 43947.080078125 1.04 -116.995010375977 136892.984375 3.25 -124.999862670898 51841.46484375 1.23 -136.999862670898 251506.359375 5.98 -140.010749816895 95939.6484375 2.28 -155.01033782959 4206829.6328125 100 -156.013954162598 17596.9311523438 0.42 -157.014739990234 87486.65625 2.08 -173.020874023438 343220.576416016 8.16 -175.025650024414 10171.7297363281 0.24 -178.950508117676 33158.3759765625 0.79 -196.037071228027 49913.736328125 1.19 -211.036468505859 265916.063476562 6.32 -216.965675354004 142565.0078125 3.39 -229.04704284668 499441.21875 11.87 -231.051681518555 5354.7197265625 0.13 -234.9765625 620313.9375 14.75 -236.981048583984 5037.50830078125 0.12 -247.057487487793 131127.1796875 3.12 -291.002975463867 203816.6875 4.84 -309.013046264648 24559.9672851562 0.58 - -RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 -XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 100.988891601562 43947.080078125 1.04 @@ -4116,27 +2059,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -136.051010131836 4214.84375 1.59 -136.061767578125 170576.3046875 64.29 -137.045783996582 265340.859375 100 -149.350723266602 2960.25122070312 1.12 -152.028915405273 3706.61962890625 1.4 -155.559341430664 3138.55590820312 1.18 -176.857574462891 3244.943359375 1.22 -191.558868408203 3635.75805664062 1.37 -207.745498657227 2866.4462890625 1.08 -215.409362792969 3903.9443359375 1.47 -254.295944213867 4236.8359375 1.6 -305.455352783203 3670.34033203125 1.38 - -RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 -XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 136.051010131836 4214.84375 1.59 @@ -4156,46 +2079,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 625 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 31 -PK$PEAK: m/z int. rel.int. -102.055419921875 29241.109375 5.9 -104.053215026855 36839.7578125 7.44 -109.02864074707 18452.52734375 3.72 -111.270988464355 3561.50805664062 0.72 -116.052536010742 3233.939453125 0.65 -116.070777893066 13699.947265625 2.77 -126.055152893066 96099.703125 19.4 -127.451728820801 3604.42553710938 0.73 -130.050262451172 4331.92431640625 0.87 -132.102096557617 40127.29296875 8.1 -138.054977416992 495429.3125 100 -143.08235168457 5169.75390625 1.04 -144.0654296875 110722.25 22.35 -144.076126098633 5807.7001953125 1.17 -159.075912475586 12614.484375 2.55 -161.074722290039 4780.4208984375 0.96 -163.027908325195 3617.16259765625 0.73 -168.065414428711 104829.1171875 21.16 -171.076583862305 7918.15283203125 1.6 -173.12809753418 6250.19384765625 1.26 -179.168167114258 3541.37573242188 0.71 -186.075805664062 92374.96875 18.65 -187.071105957031 19836.36328125 4 -189.06901550293 20552.5390625 4.15 -189.086181640625 6041.65234375 1.22 -201.086990356445 23055.71875 4.65 -270.140502929688 3485.42749023438 0.7 -276.108459472656 36373.86328125 7.34 -293.534423828125 3759.82836914062 0.76 -302.942840576172 3783.8955078125 0.76 -344.885498046875 3337.09936523438 0.67 - -RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 -AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 -XCMS groupid (grpid): 625 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 29241.109375 5.9 @@ -4234,26 +2118,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 641 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -101.072120666504 3460.662109375 2.89 -130.050003051758 23700.412109375 19.76 -143.118316650391 6467.0634765625 5.39 -147.076400756836 57435.73046875 47.89 -171.114654541016 3607.89379882812 3.01 -187.107620239258 12488.6435546875 10.41 -212.347091674805 2953.01245117188 2.46 -227.102462768555 13762.5078125 11.47 -244.129257202148 119940.1875 100 -291.886047363281 3740.046875 3.12 -299.767974853516 4064.77465820312 3.39 - -RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 -AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 -XCMS groupid (grpid): 641 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.072120666504 3460.662109375 2.89 @@ -4272,65 +2137,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 651 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 50 -PK$PEAK: m/z int. rel.int. -101.071632385254 21183.01171875 8.79 -110.024345397949 4356.50732421875 1.81 -115.050491333008 95092.8828125 39.44 -115.058029174805 5113.0302734375 2.12 -125.035163879395 3798.44970703125 1.58 -128.03466796875 7057.6240234375 2.93 -129.066192626953 14344.888671875 5.95 -132.076797485352 241117.15625 100 -136.039596557617 19952.20703125 8.27 -138.091293334961 7483.42236328125 3.1 -139.050628662109 14222.2255859375 5.9 -139.131530761719 3395.9853515625 1.41 -153.06575012207 6803.0126953125 2.82 -156.076614379883 6305.38037109375 2.62 -164.034301757812 8484.1953125 3.52 -167.044952392578 8397.5390625 3.48 -170.983276367188 3608.68090820312 1.5 -181.060546875 27577.30859375 11.44 -182.129257202148 23290.46875 9.66 -183.112838745117 27057.6171875 11.22 -183.282043457031 3755.23095703125 1.56 -184.071365356445 23913.513671875 9.92 -185.092208862305 13970.9443359375 5.79 -198.087966918945 5590.96142578125 2.32 -201.086441040039 5095.77099609375 2.11 -209.055572509766 59876.9453125 24.83 -211.107772827148 12975.3623046875 5.38 -213.087799072266 5400.66064453125 2.24 -215.114074707031 5145.68017578125 2.13 -220.108795166016 14700.2373046875 6.1 -221.093078613281 4728.6259765625 1.96 -226.082061767578 96564.5859375 40.05 -226.604354858398 3716.79638671875 1.54 -237.134994506836 4390.27392578125 1.82 -238.118011474609 13940.3623046875 5.78 -243.108535766602 103141.328125 42.78 -263.102355957031 24783.052734375 10.28 -266.114227294922 19456.26953125 8.07 -279.144805908203 32799.67578125 13.6 -280.128326416016 29510.955078125 12.24 -283.140472412109 6341.9501953125 2.63 -285.156372070312 5746.60009765625 2.38 -303.174591064453 3790.90161132812 1.57 -304.180053710938 17383.96875 7.21 -308.125305175781 15675.556640625 6.5 -324.118499755859 8504.177734375 3.53 -325.152770996094 6104.4619140625 2.53 -342.175933837891 6313.189453125 2.62 -372.336669921875 3619.55493164062 1.5 -382.172210693359 4940.5458984375 2.05 - -RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 -AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 -XCMS groupid (grpid): 651 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 101.071632385254 21183.01171875 8.79 @@ -4388,34 +2195,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -102.055618286133 3558.69995117188 16.65 -120.080558776855 4530.3798828125 21.19 -120.081420898438 3910.62768554688 18.29 -132.102210998535 3878.61560058594 18.14 -139.996002197266 3161.169921875 14.79 -152.552886962891 3656.74609375 17.1 -164.107551574707 5284.36694335938 24.72 -169.504211425781 3314.57250976562 15.5 -174.759521484375 3360.31762695312 15.72 -230.140182495117 3358.00244140625 15.71 -241.255187988281 3994.02172851562 18.68 -243.135665893555 3991.35827636719 18.67 -244.20588684082 3930.2548828125 18.38 -267.45654296875 4267.03759765625 19.96 -339.154739379883 21379.2734375 100 -387.176788330078 4423.681640625 20.69 -404.268035888672 3815.27880859375 17.85 -438.548736572266 3631.70874023438 16.99 -442.898986816406 3885.36962890625 18.17 - -RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 -AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 -XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055618286133 3558.69995117188 16.65 @@ -4442,40 +2222,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 664 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -101.071411132812 46732.83203125 5.16 -102.055374145508 88983.625 9.83 -103.054443359375 24983.80859375 2.76 -105.530052185059 3419.52978515625 0.38 -110.183616638184 3628.88647460938 0.4 -120.081016540527 905217.25 100 -129.066268920898 31941.962890625 3.53 -130.049987792969 396376.3125 43.79 -131.049407958984 5914.91162109375 0.65 -147.076416015625 280807.375 31.02 -172.265274047852 3955.26342773438 0.44 -186.091079711914 48435.109375 5.35 -195.076812744141 14915.5986328125 1.65 -204.101287841797 5574.19091796875 0.62 -206.006805419922 3512.30712890625 0.39 -213.086929321289 7143.0380859375 0.79 -223.071517944336 24099.07421875 2.66 -231.111724853516 4500.54296875 0.5 -240.097366333008 25176.005859375 2.78 -241.081497192383 67114.1484375 7.41 -249.123306274414 153377.234375 16.94 -258.108184814453 74684.1171875 8.25 -276.116180419922 4201.1201171875 0.46 -277.118377685547 22414.9140625 2.48 -410.809265136719 3803.65478515625 0.42 - -RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 664 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071411132812 46732.83203125 5.16 @@ -4508,51 +2255,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 36 -PK$PEAK: m/z int. rel.int. -109.076499938965 20519.05859375 2.96 -110.071670532227 13312.728515625 1.92 -112.021877288818 82710.44140625 11.93 -114.024883270264 11422.1201171875 1.65 -114.037540435791 11964.6186523438 1.73 -122.071590423584 6520.47412109375 0.94 -127.032573699951 458510.1875 66.16 -128.040382385254 693019.9375 100 -129.048179626465 56506.974609375 8.15 -136.077072143555 5147.11962890625 0.74 -136.086791992188 24540.8828125 3.54 -136.087356567383 18493.7109375 2.67 -137.094863891602 33973.240234375 4.9 -138.102523803711 30790.3271484375 4.44 -139.032348632812 76817.875 11.08 -140.118263244629 5251.27661132812 0.76 -141.048034667969 143918.6953125 20.77 -155.08113861084 33999.640625 4.91 -155.081764221191 37740.1806640625 5.45 -156.059150695801 3940.05224609375 0.57 -160.030166625977 29954.84375 4.32 -164.081848144531 7230.33959960938 1.04 -167.02766418457 7541.39672851562 1.09 -168.059448242188 6491.17895507812 0.94 -169.067504882812 5221.84265136719 0.75 -170.074562072754 158044.640625 22.81 -182.092384338379 361618.75 52.18 -184.108261108398 21158.958984375 3.05 -185.037742614746 78874.28125 11.38 -214.064086914062 40443.91796875 5.84 -215.071990966797 30502.037109375 4.4 -215.07300567627 17253.7470703125 2.49 -216.080032348633 236565.921875 34.14 -429.136611938477 45988.427734375 6.64 -429.138168334961 50634.658203125 7.31 -429.18994140625 6761.64990234375 0.98 - -RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 -AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 -XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 109.076499938965 20519.05859375 2.96 @@ -4596,25 +2299,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 699 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -114.550689697266 3498.04321289062 3.12 -126.055046081543 4136.9013671875 3.69 -198.05632019043 3261.10668945312 2.91 -211.105438232422 20831.2734375 18.6 -238.933578491211 3566.369140625 3.18 -308.157409667969 49625.7265625 44.32 -308.725555419922 3355.22119140625 3 -391.194641113281 36035.12109375 32.18 -419.187896728516 22114.62890625 19.75 -436.216918945312 111983.46875 100 - -RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 -AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 -XCMS groupid (grpid): 699 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 114.550689697266 3498.04321289062 3.12 @@ -4632,36 +2317,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -101.581962585449 3264.87109375 10.2 -116.071166992188 3482.65063476562 10.88 -132.101989746094 22861.818359375 71.43 -140.506622314453 3661.59790039062 11.44 -147.764419555664 3555.626953125 11.11 -166.32194519043 3513.9169921875 10.98 -173.128684997559 15047.4008789062 47.02 -190.630355834961 3462.4130859375 10.82 -219.13419342041 18938.3564453125 59.17 -223.021774291992 3237.18212890625 10.11 -237.121078491211 10533.7990722656 32.91 -241.07926940918 10459.0668945312 32.68 -272.117065429688 3352.75439453125 10.48 -272.986541748047 3474.1796875 10.86 -298.806793212891 3269.32861328125 10.21 -319.409149169922 3631.1552734375 11.35 -328.813140869141 3904.8525390625 12.2 -338.132110595703 21197.6826171875 66.23 -434.605041503906 3691.54809570312 11.53 -437.200073242188 32005.328125 100 -437.202575683594 31969.298828125 99.89 - -RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 -AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 -XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.581962585449 3264.87109375 10.2 @@ -4690,24 +2346,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -102.97029876709 3784.47021484375 8.69 -104.049896240234 3122.90185546875 7.17 -116.335182189941 3076.12817382812 7.07 -116.576026916504 2942.82885742188 6.76 -173.128524780273 11933.6540527344 27.41 -183.460662841797 3233.1337890625 7.43 -242.185913085938 4649.87841796875 10.68 -431.172515869141 3883.38818359375 8.92 -452.189651489258 43539.763671875 100 - -RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 -AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 -XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 8.69 @@ -4724,25 +2363,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -108.938446044922 3487.57153320312 0.24 -110.10814666748 3973.40063476562 0.28 -112.037200927734 64088.408203125 4.45 -143.304336547852 4037.703125 0.28 -150.591278076172 5008.4482421875 0.35 -153.052314758301 41625.958984375 2.89 -194.078971862793 5477.90405273438 0.38 -224.089454650879 63665.341796875 4.42 -242.099769592285 1441747.6875 100 -483.839416503906 4609.6552734375 0.32 - -RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 -AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 -XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 108.938446044922 3487.57153320312 0.24 @@ -4760,48 +2381,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 XCMS groupid (grpid): 759 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 33 -PK$PEAK: m/z int. rel.int. -102.055290222168 25408.091796875 7.69 -114.073616027832 4833.80419921875 1.46 -115.087074279785 4629.81689453125 1.4 -116.070701599121 7154.1357421875 2.16 -118.086708068848 16256.9169921875 4.92 -120.065902709961 45274.0078125 13.7 -127.086898803711 6351.52294921875 1.92 -129.102325439453 330451.9375 100 -130.050109863281 20902.541015625 6.33 -139.086563110352 4282.58251953125 1.3 -141.065887451172 19794.552734375 5.99 -143.081634521484 4180.470703125 1.27 -145.060836791992 12183.693359375 3.69 -155.082183837891 6239.6240234375 1.89 -155.117782592773 16064.8671875 4.86 -157.097106933594 126526.3125 38.29 -159.076431274414 88771.7109375 26.86 -169.824691772461 3394.9814453125 1.03 -173.09196472168 47060.4453125 14.24 -175.107482910156 14841.31640625 4.49 -183.076766967773 6105.44970703125 1.85 -183.113021850586 14382.08203125 4.35 -187.071426391602 43003.76171875 13.01 -187.107849121094 41273.53125 12.49 -191.102890014648 6334.61572265625 1.92 -215.102142333984 27825.716796875 8.42 -252.097564697266 4154.2255859375 1.26 -262.139984130859 4305.97509765625 1.3 -270.107604980469 18771.7109375 5.68 -272.124145507812 107939.2109375 32.66 -274.102722167969 5811.99951171875 1.76 -288.119079589844 46286.41015625 14.01 -359.028900146484 14643.9267578125 4.43 - -RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 -AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 -XCMS groupid (grpid): 759 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 102.055290222168 25408.091796875 7.69 @@ -4842,33 +2422,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 18 -PK$PEAK: m/z int. rel.int. -102.055328369141 20673.876953125 11.45 -116.07088470459 19897.814453125 11.02 -126.055053710938 43490.20703125 24.1 -127.058502197266 15861.7431640625 8.79 -130.050018310547 19434.638671875 10.77 -138.054931640625 180482.1875 100 -139.058486938477 99697.390625 55.24 -144.065582275391 49917.9921875 27.66 -145.068878173828 21013.943359375 11.64 -148.06037902832 60128.3203125 33.32 -149.064025878906 19258.330078125 10.67 -168.065734863281 34263.20703125 18.98 -169.069137573242 19527.5078125 10.82 -186.076034545898 28047.16015625 15.54 -187.079437255859 19129.1875 10.6 -276.075790405273 5173.6982421875 2.87 -301.13948059082 13626.3889160156 7.55 -302.141845703125 24162.619140625 13.39 - -RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 -XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 102.055328369141 20673.876953125 11.45 @@ -4894,22 +2448,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -103.690208435059 5716.66162109375 0.05 -112.050846099854 11784687 100 -174.621200561523 5244.80419921875 0.04 -200.266555786133 5990.37744140625 0.05 -244.092681884766 114135.3828125 0.97 -294.906677246094 6473.75732421875 0.05 -448.8837890625 6051.86181640625 0.05 - -RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 -XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 103.690208435059 5716.66162109375 0.05 @@ -4924,58 +2463,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 43 -PK$PEAK: m/z int. rel.int. -101.02392578125 4665.49853515625 0.46 -102.055374145508 147275.96875 14.46 -102.392883300781 3496.21337890625 0.34 -108.04434967041 4591.63720703125 0.45 -108.044906616211 7338.142578125 0.72 -109.028678894043 35977.96484375 3.53 -110.060516357422 4515.4990234375 0.44 -112.050483703613 5202.08544921875 0.51 -114.055294036865 8047.6591796875 0.79 -116.070938110352 148026.921875 14.53 -126.055130004883 383223.53125 37.62 -127.039051055908 19638.7255859375 1.93 -130.049903869629 124625.0859375 12.23 -131.064346313477 4367.2939453125 0.43 -133.538024902344 3557.1923828125 0.35 -134.355972290039 4310.93603515625 0.42 -136.169921875 4170.79638671875 0.41 -138.054985046387 1018626.90625 100 -140.379119873047 4150.32763671875 0.41 -144.054061889648 6955.7412109375 0.68 -144.065574645996 275421.6875 27.04 -148.060394287109 523997.53125 51.44 -150.054046630859 3918.6318359375 0.38 -168.051147460938 6748.05224609375 0.66 -168.065574645996 174448.5546875 17.13 -186.076110839844 123347.046875 12.11 -197.289779663086 4408.47607421875 0.43 -219.097625732422 8514.79125976562 0.84 -230.102722167969 7866.95288085938 0.77 -239.558517456055 4159.935546875 0.41 -258.096481323242 12516.89453125 1.23 -285.323272705078 4496.87939453125 0.44 -291.116821289062 6737.97021484375 0.66 -291.118927001953 8675.626953125 0.85 -301.107269287109 5462.4970703125 0.54 -301.139266967773 89015.59375 8.74 -302.220367431641 3734.84155273438 0.37 -319.864624023438 4290.947265625 0.42 -329.133895874023 12967.8857421875 1.27 -332.25048828125 4750.3056640625 0.47 -342.581665039062 3982.03881835938 0.39 -376.824645996094 3809.353515625 0.37 -426.685913085938 4104.65283203125 0.4 - -RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 -AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 -XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 101.02392578125 4665.49853515625 0.46 @@ -5026,30 +2514,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -110.071098327637 19380.7294921875 1.67 -113.020816802979 9337.1875 0.81 -136.075546264648 26832.8837890625 2.32 -138.054496765137 22557.607421875 1.95 -208.058097839355 58436.056640625 5.05 -226.068435668945 146951.8125 12.7 -236.147369384766 6149.79077148438 0.53 -279.0947265625 24795.88671875 2.14 -298.089447021484 615103.03125 53.15 -323.121139526367 466568.765625 40.32 -351.116027832031 196796 17.01 -369.126586914062 886075.9375 76.57 -452.164505004883 53825.01953125 4.65 -480.157821655273 18973.7768554688 1.64 -498.169281005859 1157278.375 100 - -RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 -XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 110.071098327637 19380.7294921875 1.67 @@ -5072,7 +2537,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.034912109375 5403.05908203125 0.28 @@ -5085,20 +2550,3 @@ 231.170310974121 77430.171875 3.99 473.909973144531 4030.2705078125 0.21 -RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 -AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 -XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -110.034912109375 5403.05908203125 0.28 -118.086486816406 5748.27075195312 0.3 -119.035583496094 4770.26611328125 0.25 -137.045799255371 1940576.6875 100 -143.80290222168 3752.88916015625 0.19 -185.164245605469 6015.66552734375 0.31 -188.177719116211 3627.47534179688 0.19 -231.170310974121 77430.171875 3.99 -473.909973144531 4030.2705078125 0.21 -
--- a/test-data/createMSP_output_av_all_and_all_xcms.msp Fri May 24 09:06:56 2019 -0400 +++ b/test-data/createMSP_output_av_all_and_all_xcms.msp Tue Jun 04 10:42:27 2019 -0400 @@ -2,19 +2,9 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5 -RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 -XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -112.050884246826 502873.46875 100 -126.53768157959 2499.31469726562 0.5 -
--- a/test-data/createMSP_output_av_all_metadata.msp Fri May 24 09:06:56 2019 -0400 +++ b/test-data/createMSP_output_av_all_metadata.msp Tue Jun 04 10:42:27 2019 -0400 @@ -10,7 +10,7 @@ CH$LINK: PUBCHEM CID:5328 CH$NAME Unknown XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 @@ -28,7 +28,7 @@ CH$LINK: PUBCHEM CID:5328 CH$NAME Unknown XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100
--- a/test-data/createMSP_output_av_inter.msp Fri May 24 09:06:56 2019 -0400 +++ b/test-data/createMSP_output_av_inter.msp Tue Jun 04 10:42:27 2019 -0400 @@ -2,17 +2,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -112.050884246826 502873.46875 100 -126.53768157959 2499.31469726562 0.5 - -RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 -XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 @@ -22,17 +12,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -112.999992370605 67035.0703125 0.63 -113.03479385376 10613844.25 100 - -RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.999992370605 67035.0703125 0.63 @@ -42,18 +22,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -116.016647338867 4672.2880859375 2.97 -116.070896148682 157547.453125 100 -116.107257843018 6525.58282470703 4.14 - -RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 -XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016647338867 4672.2880859375 2.97 @@ -64,16 +33,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. -132.102035522461 338114.46875 100 - -RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 -AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 -XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102035522461 338114.46875 100 @@ -82,32 +42,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -104.860054016113 30638.400390625 0.26 -109.06566619873 2550.77392578125 0.02 -110.028198242188 67928.296875 0.58 -110.035272598267 511818.559082031 4.38 -110.559509277344 33952.66015625 0.29 -112.050750732422 24920.3304443359 0.21 -119.020355224609 16488.48828125 0.14 -119.035472869873 376451.501953125 3.22 -127.993309020996 1960.09631347656 0.02 -128.04508972168 18434.0234375 0.16 -128.045852661133 75962.28125 0.65 -136.124038696289 2269.25805664062 0.02 -137.045829772949 11689172.5 100 -138.029312133789 2125.6455078125 0.02 -138.030548095703 43127.65234375 0.37 -154.112442016602 2006.76232910156 0.02 -159.283874511719 2343.61376953125 0.02 - -RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 -XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 104.860054016113 30638.400390625 0.26 @@ -132,18 +67,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -110.060352325439 34625.283203125 7.61 -110.072189331055 8668.18530273438 1.9 -138.054901123047 455046.234375 100 - -RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 -XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 110.060352325439 34625.283203125 7.61 @@ -154,23 +78,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -110.035133361816 4197.11962890625 0.87 -111.032066345215 3606.22302246094 0.75 -111.038753509521 22056.884765625 4.56 -120.031585693359 3442.69409179688 0.71 -120.038921356201 14920.083984375 3.08 -131.267166137695 2650.74243164062 0.55 -137.396865844727 3584.59228515625 0.74 -138.050010681152 483746.53125 100 - -RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 -XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.035133361816 4197.11962890625 0.87 @@ -186,19 +94,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -108.959754943848 2408.8056640625 0.05 -114.089179992676 568595.515625 10.75 -140.06812286377 5286829.375 100 -143.032638549805 2735.88037109375 0.05 - -RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 108.959754943848 2408.8056640625 0.05 @@ -210,34 +106,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -100.021862030029 18680.7416992188 0.38 -101.070411682129 2306.69653320312 0.05 -102.055847167969 2466.92114257812 0.05 -108.055778503418 11361.3504638672 0.23 -112.465751647949 20960.951171875 0.42 -114.566963195801 2266.10009765625 0.05 -115.129852294922 2413.13818359375 0.05 -118.065389633179 17228.7104492188 0.35 -125.844314575195 2225.98388671875 0.04 -128.070281982422 32862.80078125 0.66 -128.070991516113 7382.12426757812 0.15 -130.04967880249 12921.7691040039 0.26 -130.086532592773 3415.60205078125 0.07 -144.766357421875 23252.271484375 0.47 -146.028373718262 7016.0517578125 0.14 -146.059921264648 10817.2392578125 0.22 -146.117538452148 4981335.953125 100 -147.075866699219 2905.49487304688 0.06 -150.785629272461 2500.5302734375 0.05 - -RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 100.021862030029 18680.7416992188 0.38 @@ -264,39 +133,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 24 -PK$PEAK: m/z int. rel.int. -101.071350097656 3517.31768798828 0.11 -102.047164916992 3041.80541992188 0.09 -102.055267333984 4384.31787109375 0.13 -103.048835754395 5009.00244140625 0.15 -103.054626464844 208935.12890625 6.39 -112.236755371094 2519.7568359375 0.08 -119.049339294434 3269072.0625 100 -120.011459350586 3004.84851074219 0.09 -123.77320098877 3188.40380859375 0.1 -124.979553222656 2343.61987304688 0.07 -126.545722961426 2381.10522460938 0.07 -129.07007598877 3479.66351318359 0.11 -129.10237121582 3090.92822265625 0.09 -130.05001449585 67457.0048828125 2.06 -130.076995849609 5364.62841796875 0.16 -130.086269378662 95221.994140625 2.91 -131.550384521484 3396.27563476562 0.1 -136.545654296875 2581.0390625 0.08 -147.043979644775 923498.71875 28.25 -147.079299926758 12881.609375 0.39 -147.080383300781 14796.041015625 0.45 -147.112648010254 9715.71276855469 0.3 -152.669158935547 2885.892578125 0.09 -160.075782775879 5639.66687011719 0.17 - -RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 101.071350097656 3517.31768798828 0.11 @@ -328,34 +165,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -102.001239776611 494904.296875 28.13 -102.037693023682 32286.736328125 1.84 -102.055305480957 25863.833984375 1.47 -102.902954101562 2297.19018554688 0.13 -103.082748413086 2655.95483398438 0.15 -120.011615753174 1759045.5 100 -122.01634979248 2559.43994140625 0.15 -130.050086975098 16121.740234375 0.92 -130.086097717285 5192.6826171875 0.3 -131.052658081055 3329.10791015625 0.19 -131.053466796875 4939.97802734375 0.28 -131.089218139648 4804.13818359375 0.27 -131.089935302734 3828.04296875 0.22 -133.019264221191 32773.8134765625 1.86 -134.02668762207 3603.13940429688 0.2 -134.027465820312 5199.03125 0.3 -148.042625427246 1528721.5625 86.91 -157.48600769043 2885.98486328125 0.16 -160.701766967773 2493.13793945312 0.14 - -RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.001239776611 494904.296875 28.13 @@ -382,40 +192,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -104.016593933105 35712.279296875 1.48 -109.031856536865 23852.3662109375 0.99 -110.097152709961 2624.76928710938 0.11 -111.011154174805 2415346 100 -112.343109130859 2894.3193359375 0.12 -113.01549911499 5338.9716796875 0.22 -115.005714416504 3792.97241210938 0.16 -116.986122131348 54931.22265625 2.27 -120.011371612549 254724.15625 10.55 -121.015331268311 3790.49938964844 0.16 -121.028656005859 78045.68359375 3.23 -121.038391113281 5323.67114257812 0.22 -121.065780639648 3160.08813476562 0.13 -125.026542663574 18349.87890625 0.76 -129.021514892578 76939.79296875 3.19 -131.049354553223 7661.98791503906 0.32 -132.047546386719 5366.337890625 0.22 -134.026878356934 154087.6953125 6.38 -134.996475219727 54266.62109375 2.25 -136.622482299805 2669.64990234375 0.11 -140.001815795898 5908.6142578125 0.24 -149.026321411133 1661629.9375 68.79 -152.037406921387 23825.5322265625 0.99 -153.007194519043 11686.4731445312 0.48 -158.012702941895 18203.15625 0.75 - -RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 -AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 -XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 104.016593933105 35712.279296875 1.48 @@ -448,41 +225,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -101.579109191895 20766.212890625 0.27 -102.05541229248 2220236.12402344 29.19 -103.99649810791 3555.7119140625 0.05 -103.997314453125 2148.16162109375 0.03 -104.053255081177 7605108.34375 100 -105.000953674316 163845.359375 2.15 -105.037208557129 269623.984375 3.55 -106.336433410645 2694.6591796875 0.04 -115.794555664062 2042.23522949219 0.03 -117.98902130127 2109.99584960938 0.03 -122.007400512695 14145.4965820312 0.19 -122.059936523438 4208.95556640625 0.06 -124.446136474609 1894.35131835938 0.02 -133.03186416626 5109359 67.18 -137.41633605957 30549.828125 0.4 -143.242492675781 2529.74877929688 0.03 -150.027221679688 17690.6416015625 0.23 -150.03832244873 33152.48828125 0.44 -150.058116912842 925014.542236328 12.16 -150.090744018555 4340.6669921875 0.06 -150.09162902832 3476.15454101562 0.05 -150.112060546875 5071.3125 0.07 -150.112930297852 3834.1953125 0.05 -150.127395629883 4024.62670898438 0.05 -150.128646850586 2830.20849609375 0.04 -155.097625732422 22783.2734375 0.3 - -RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.579109191895 20766.212890625 0.27 @@ -516,47 +259,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 32 -PK$PEAK: m/z int. rel.int. -100.120269775391 2219.037109375 0.07 -107.08572769165 9638.64379882812 0.29 -108.01940536499 11101.5715332031 0.33 -108.443885803223 2329.408203125 0.07 -109.10099029541 3362.6435546875 0.1 -110.03524017334 1040448.5625 30.96 -111.044418334961 11947.40625 0.36 -111.080368041992 2874.97290039062 0.09 -113.00806427002 19917.9453125 0.59 -114.882606506348 2383.2900390625 0.07 -115.012451171875 20400.2109375 0.61 -116.986112594604 7131.04992675781 0.21 -121.812217712402 11519.919921875 0.34 -125.060371398926 3947.40478515625 0.12 -125.071716308594 3712.6376953125 0.11 -128.045635223389 210977.275390625 6.28 -134.996379852295 8052.63696289062 0.24 -135.030235290527 26238.5684204102 0.78 -135.080642700195 3373.82641601562 0.1 -135.117233276367 3593.927734375 0.11 -135.805206298828 11823.5634765625 0.35 -136.014175415039 1276133.3359375 37.97 -137.058334350586 2331.7724609375 0.07 -140.413299560547 2165.29467773438 0.06 -146.555084228516 2194.45166015625 0.07 -148.740234375 2312.7158203125 0.07 -153.040702819824 3360667.8125 100 -153.090744018555 15144.04296875 0.45 -153.127330780029 12183.8775634766 0.36 -154.02466583252 1512312.21875 45 -158.011642456055 3504.88745117188 0.1 -168.04069519043 26535.353515625 0.79 - -RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 100.120269775391 2219.037109375 0.07 @@ -596,24 +299,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -110.071624755859 233266.3125 49.12 -111.068424224854 75318.78125 15.86 -111.074996948242 474849.578125 100 -121.10139465332 2579.52172851562 0.54 -130.062957763672 212641.395141602 44.78 -139.086585998535 11337.1794433594 2.39 -139.111877441406 3248.52099609375 0.68 -157.080718994141 80493.08203125 16.95 -157.097686767578 8786.46240234375 1.85 - -RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 -XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.071624755859 233266.3125 49.12 @@ -630,31 +316,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -102.091789245605 36397.75 12.2 -107.244758605957 2121.91967773438 0.71 -110.071487426758 4605.98937988281 1.54 -112.079177856445 4014.5673828125 1.35 -112.087253570557 135874.2734375 45.55 -113.071388244629 4898.7001953125 1.64 -115.08674621582 2881.50634765625 0.97 -116.070934295654 40194.537109375 13.47 -131.929992675781 2230.50756835938 0.75 -141.065773010254 8455.18334960938 2.83 -154.506774902344 2119.57861328125 0.71 -158.092407226562 298314.3125 100 -158.153930664062 75786.8203125 25.41 -158.583435058594 2426.4375 0.81 -159.07698059082 3112.70642089844 1.04 -159.090621948242 2369.67138671875 0.79 - -RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 102.091789245605 36397.75 12.2 @@ -678,19 +340,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -113.554153442383 2184.888671875 0.2 -140.266235351562 2726.23486328125 0.25 -164.930236816406 1078114.4375 100 -165.09033203125 2780.28442382812 0.26 - -RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 -AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 -XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 113.554153442383 2184.888671875 0.2 @@ -702,41 +352,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -100.539291381836 3935.75927734375 0.06 -103.047622680664 7486.65576171875 0.11 -103.054666519165 271154.845703125 4.11 -105.04483795166 33739.1015625 0.51 -107.049537658691 8096.30053710938 0.12 -109.065114974976 204048.1640625 3.09 -110.195671081543 2245.8408203125 0.03 -112.572219848633 2393.64599609375 0.04 -118.064872741699 5888.3603515625 0.09 -119.049356460571 3022723.1640625 45.78 -119.961051940918 2566.78955078125 0.04 -120.056350708008 3493.94995117188 0.05 -120.057350158691 6141.52197265625 0.09 -120.808494567871 3175.38256835938 0.05 -121.065013885498 158455.069091797 2.4 -123.044193267822 6602083.125 100 -135.623550415039 2902.09716796875 0.04 -137.049652099609 5130.408203125 0.08 -137.059581756592 146661.445068359 2.22 -137.070190429688 8523.322265625 0.13 -137.0966796875 2327.9169921875 0.04 -147.043960571289 1275341.73632812 19.32 -160.074890136719 7089.93896484375 0.11 -164.0703125 23256.6977539062 0.35 -165.05456161499 358915.645507812 5.44 -165.091033935547 3725.4970703125 0.06 - -RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 100.539291381836 3935.75927734375 0.06 @@ -770,25 +386,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -107.060688018799 14660.7255859375 0.26 -109.076358795166 926656.0625 16.67 -124.087062835693 5558419.25 100 -125.071048736572 100587.65625 1.81 -126.102569580078 26511.75390625 0.48 -152.082084655762 6166.54272460938 0.11 -153.064628601074 7258.8037109375 0.13 -153.065475463867 16002.173828125 0.29 -153.075119018555 9385.91162109375 0.17 -170.09236907959 1250927.875 22.51 - -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 -XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 107.060688018799 14660.7255859375 0.26 @@ -806,26 +404,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -105.042713165283 16808.7358398438 1.11 -119.994201660156 3506.71118164062 0.23 -132.053298950195 6451.77587890625 0.43 -133.037307739258 324738.65625 21.5 -134.069061279297 18188.61328125 1.2 -139.946014404297 3551.38818359375 0.24 -160.047637939453 14908.2802734375 0.99 -160.048583984375 23262.9453125 1.54 -161.032402038574 5563.55102539062 0.37 -178.058639526367 1510599.6875 100 -182.990447998047 3695.43188476562 0.24 - -RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 -AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 -XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 105.042713165283 16808.7358398438 1.11 @@ -844,27 +423,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -103.054681777954 113428.3828125 1.71 -107.049457550049 85312.125 1.28 -109.065076828003 87073.6279296875 1.31 -118.065277099609 100104.348632812 1.51 -119.049367904663 2614291.5625 39.36 -121.06492805481 120164.5390625 1.81 -123.044221878052 4717048.75 71.01 -136.075645446777 6642431.25 100 -137.059688568115 54420.5151367188 0.82 -147.043956756592 1662636.09375 25.03 -165.054576873779 3262966.6875 49.12 -182.081039428711 306476.10546875 4.61 - -RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054681777954 113428.3828125 1.71 @@ -884,32 +443,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -115.086891174316 12369.7568359375 8.02 -116.070854187012 90257.0703125 58.5 -118.086570739746 154277.84765625 100 -129.102462768555 14589.509765625 9.46 -130.086441040039 16181.8889160156 10.49 -133.097732543945 11934.60546875 7.74 -143.117973327637 42723.603515625 27.69 -144.113090515137 38923.36328125 25.23 -158.09294128418 10558.861328125 6.84 -172.108360290527 9562.09716796875 6.2 -183.845306396484 3709.67822265625 2.4 -189.122100830078 29789.7734375 19.31 -189.123382568359 82376.6484375 53.39 -189.135848999023 52375.484375 33.95 -189.136917114258 98533.8515625 63.87 -189.159866333008 3757.07299804688 2.44 -207.453216552734 2729.31713867188 1.77 - -RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 -AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 -XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 115.086891174316 12369.7568359375 8.02 @@ -934,26 +468,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -102.055397033691 6061.30029296875 0.19 -111.853385925293 4386.8701171875 0.14 -115.874839782715 4441.072265625 0.14 -116.986557006836 4422.6650390625 0.14 -120.003273010254 7490.83056640625 0.23 -120.065788269043 36437.609375 1.13 -130.024032592773 6415.89990234375 0.2 -133.80451965332 5088.212890625 0.16 -173.029708862305 610622 18.98 -191.040267944336 3217774.75 100 -191.076446533203 999525 31.06 - -RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 -AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 -XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055397033691 6061.30029296875 0.19 @@ -972,24 +487,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 134 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -102.055397033691 3442.68041992188 4.92 -104.053359985352 70038.1953125 100 -133.031921386719 29066.0625 41.5 -144.065444946289 54286.5 77.51 -146.063888549805 4671.99365234375 6.67 -150.05842590332 24492.08984375 34.97 -171.473907470703 2700.43920898438 3.86 -181.562118530273 2402.322265625 3.43 -193.007995605469 2239.99389648438 3.2 - -RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 -AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 -XCMS groupid (grpid): 134 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 3442.68041992188 4.92 @@ -1006,22 +504,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -103.315864562988 2078.95581054688 57.1 -125.504974365234 2372.77172851562 65.17 -141.887588500977 2384.751953125 65.5 -146.027267456055 2972.51196289062 81.64 -158.080490112305 2836.72119140625 77.91 -158.081451416016 3618.328125 99.38 -194.03254699707 3640.81140136719 100 - -RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 -AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 -XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 103.315864562988 2078.95581054688 57.1 @@ -1036,31 +519,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -112.010238647461 2995.43188476562 0.14 -117.042625427246 5699.3125 0.28 -117.987670898438 69695.6328125 3.37 -123.095741271973 2928.32397460938 0.14 -127.032516479492 12711.5666503906 0.62 -132.053337097168 38099.525390625 1.84 -140.045013427734 2847.90087890625 0.14 -140.994979858398 36973.73828125 1.79 -142.598937988281 2839.74487304688 0.14 -146.361755371094 2998.41796875 0.15 -154.03507232666 12881.8227539062 0.62 -155.018844604492 3944.63305664062 0.19 -182.029487609863 5125.34423828125 0.25 -183.013626098633 4026.23034667969 0.19 -200.040573120117 2066456.25 100 -207.421112060547 3210.24487304688 0.16 - -RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 @@ -1084,33 +543,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 18 -PK$PEAK: m/z int. rel.int. -116.071062088013 17376.2722167969 5.66 -119.019195556641 2770.42236328125 0.9 -125.07137298584 5385.11376953125 1.75 -130.085556030273 6449.21875 2.1 -132.101989746094 307195.5078125 100 -138.387115478516 2774.31958007812 0.9 -140.106964111328 22111.2734375 7.2 -157.133731842041 32506.7156982422 10.58 -158.128875732422 15111.2236328125 4.92 -161.096382141113 8885.09887695312 2.89 -170.445693969727 5899.7978515625 1.92 -185.7109375 6658.5439453125 2.17 -203.111068725586 10820.138671875 3.52 -203.120208740234 7331.47412109375 2.39 -203.138000488281 101691.2578125 33.1 -203.139312744141 47779.91796875 15.55 -203.152606964111 14545.0900268555 4.73 -204.817932128906 6029.38134765625 1.96 - -RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 -AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 -XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 116.071062088013 17376.2722167969 5.66 @@ -1136,41 +569,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -101.024070739746 2549.65844726562 0.09 -103.039485931396 24553.8669433594 0.91 -103.384941101074 28550.306640625 1.06 -109.028610229492 9569.9111328125 0.35 -110.023971557617 2709.85107421875 0.1 -113.250282287598 26210.8046875 0.97 -116.070835113525 52000.734375 1.92 -117.074264526367 58102.080078125 2.15 -124.08716583252 16795.25390625 0.62 -125.880447387695 2691.83837890625 0.1 -126.055076599121 70309.458984375 2.6 -127.039108276367 3200.34375 0.12 -129.07829284668 98631.4765625 3.65 -138.054885864258 117277.533203125 4.34 -144.065483093262 36720.7529296875 1.36 -144.090408325195 25124.802734375 0.93 -144.10181427002 386357.205078125 14.28 -145.037979125977 4413.583984375 0.16 -145.049507141113 1174786.94335938 43.44 -145.060363769531 5262.61083984375 0.19 -162.07600402832 4448.66784667969 0.16 -168.065170288086 16167.7177734375 0.6 -173.963897705078 26845.693359375 0.99 -186.075775146484 5275.0185546875 0.2 -186.56770324707 2513.05346679688 0.09 -204.122978210449 2704658.19140625 100 - -RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 -XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.024070739746 2549.65844726562 0.09 @@ -1204,34 +603,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 XCMS groupid (grpid): 158 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -102.055213928223 14664.9248046875 10.68 -104.992233276367 2625.12451171875 1.91 -120.00316619873 3167.53002929688 2.31 -120.065727233887 39810.953125 28.98 -125.714157104492 2278.95581054688 1.66 -125.770439147949 2413.32568359375 1.76 -130.049896240234 9405.2138671875 6.85 -145.133407592773 2169.822265625 1.58 -146.981994628906 18833.076171875 13.71 -147.985076904297 12737.52734375 9.27 -149.018768310547 3681.16088867188 2.68 -169.94026184082 2372.8515625 1.73 -177.024551391602 9060.5927734375 6.6 -189.087188720703 11364.271484375 8.27 -207.014282226562 137352.125 100 -207.034118652344 5699.5263671875 4.15 -207.052230834961 15843.6455078125 11.54 -207.098617553711 2919.48852539062 2.13 -207.174377441406 3961.92211914062 2.88 - -RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 -AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 -XCMS groupid (grpid): 158 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055213928223 14664.9248046875 10.68 @@ -1258,29 +630,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 XCMS groupid (grpid): 172 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -100.022003173828 18210.814453125 0.48 -112.021865844727 105520.359375 2.8 -112.029098510742 4534.3564453125 0.12 -127.032608032227 3771385.25 100 -129.048873901367 9994.1298828125 0.26 -137.094848632812 40517.13671875 1.07 -139.032440185547 14027.0390625 0.37 -141.000549316406 32761.166015625 0.87 -141.048263549805 10484.16796875 0.28 -158.02702331543 16497.7265625 0.44 -170.074661254883 55442.0390625 1.47 -197.064270019531 5371.8564453125 0.14 -197.093124389648 3679.029296875 0.1 -214.064468383789 307880.84375 8.16 - -RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 -AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 -XCMS groupid (grpid): 172 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.022003173828 18210.814453125 0.48 @@ -1302,18 +652,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -129.054916381836 3304.31335449219 28.7 -159.066215515137 3238.22875976562 28.13 -218.138671875 11511.6791992188 100 - -RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 -AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 -XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 129.054916381836 3304.31335449219 28.7 @@ -1324,38 +663,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -105.063270568848 4203.001953125 0.19 -110.096893310547 4522.54443359375 0.21 -112.11270904541 5338.60205078125 0.24 -116.986259460449 5649.759765625 0.26 -117.065921783447 4423.58276367188 0.2 -119.085418701172 4587.7412109375 0.21 -121.101333618164 5698.80517578125 0.26 -126.091411590576 18157.0063476562 0.83 -128.10718536377 111406.86328125 5.09 -132.101951599121 2189822.5 100 -133.101219177246 5414.54345703125 0.25 -155.117767333984 24587.1943359375 1.12 -161.132385253906 6279.27978515625 0.29 -172.096343994141 31113.580078125 1.42 -172.097229003906 28655.04296875 1.31 -173.12841796875 984785.375 44.97 -180.904510498047 3674.49365234375 0.17 -201.123176574707 136627.3984375 6.24 -202.754135131836 3789.76586914062 0.17 -203.142929077148 100537.1796875 4.59 -219.133995056152 205882.671875 9.4 -219.17414855957 312209.53125 14.26 -222.249847412109 3721.74389648438 0.17 - -RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 105.063270568848 4203.001953125 0.19 @@ -1386,65 +694,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 50 -PK$PEAK: m/z int. rel.int. -109.063594818115 4099.17810058594 0.09 -110.071586608887 4606571.125 100 -111.055355072021 16824.1384277344 0.37 -112.087244033813 31606.4399414062 0.69 -114.961769104004 4038.513671875 0.09 -116.062522888184 5434.8310546875 0.12 -116.070899963379 108820.723754883 2.36 -120.884796142578 3409.80908203125 0.07 -122.071460723877 668040.0546875 14.5 -124.08678817749 5013.32995605469 0.11 -128.031921386719 62183.078125 1.35 -134.071258544922 4929.89697265625 0.11 -136.086967468262 36068.7158203125 0.78 -138.06615447998 43180.4565429688 0.94 -139.050079345703 7219.65087890625 0.16 -139.05094909668 6357.27099609375 0.14 -145.14469909668 3823.6279296875 0.08 -146.07105255127 77607.84375 1.68 -147.054962158203 5208.69189453125 0.11 -148.086982727051 6629.76416015625 0.14 -150.785430908203 5283.994140625 0.11 -152.081787109375 224660.015625 4.88 -153.128067016602 3270.22680664062 0.07 -154.060882568359 5990.9248046875 0.13 -156.076755523682 1901705.28125 41.28 -159.049118041992 4586.6982421875 0.1 -163.965179443359 4605.9501953125 0.1 -164.081802368164 596054.265625 12.94 -164.141479492188 5804.94580078125 0.13 -166.061492919922 7163.70751953125 0.16 -166.096435546875 3583.4150390625 0.08 -166.09748840332 7788.17895507812 0.17 -178.063537597656 5560.33203125 0.12 -180.076679229736 171533.73828125 3.72 -181.108413696289 421327.8359375 9.15 -182.090789794922 6439.70166015625 0.14 -182.092300415039 18926.6875 0.41 -185.092224121094 28311.791015625 0.61 -185.227569580078 5673.0751953125 0.12 -192.076854705811 105337.634765625 2.29 -198.087059020996 60026.3125 1.3 -198.102767944336 5951.31640625 0.13 -198.869476318359 3270.02294921875 0.07 -209.103118896484 71219.1015625 1.55 -209.104988098145 47095.048828125 1.02 -210.0871925354 787180.640625 17.09 -224.923370361328 3780.64306640625 0.08 -227.097503662109 23334.078125 0.51 -227.113609313965 227937.2578125 4.95 -227.117202758789 127066.21484375 2.76 - -RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 -XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 109.063594818115 4099.17810058594 0.09 @@ -1502,27 +752,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -114.05523109436 66915.3701171875 5.81 -114.091661453247 33961.0014648438 2.95 -116.070810317993 22184.2001953125 1.93 -118.086498260498 101098.829101562 8.78 -124.075803756714 91827.01171875 7.98 -126.091516494751 15682.7749023438 1.36 -138.09118270874 16932.7791748047 1.47 -142.086242675781 627497.8125 54.52 -155.118011474609 11454.3654785156 1 -170.080986022949 42620.857421875 3.7 -183.112724304199 127935.296875 11.12 -229.154579162598 1150887.0625 100 - -RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 -AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 -XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 114.05523109436 66915.3701171875 5.81 @@ -1542,44 +772,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 29 -PK$PEAK: m/z int. rel.int. -100.23999786377 2375.47680664062 3.65 -103.442092895508 2566.20703125 3.94 -118.637107849121 2638.11669921875 4.05 -133.330627441406 2652.22534179688 4.07 -134.948608398438 2629.12426757812 4.04 -139.023971557617 2837.33520507812 4.36 -144.102348327637 9560.11743164062 14.68 -154.53678894043 2769.9482421875 4.25 -155.723358154297 2731.0634765625 4.19 -157.907409667969 2933.0439453125 4.5 -166.047752380371 12590.408203125 19.33 -167.984619140625 2446.177734375 3.76 -170.596984863281 2782.6201171875 4.27 -170.705688476562 2597.7197265625 3.99 -171.065044403076 50429.2275390625 77.43 -175.505096435547 2865.88891601562 4.4 -175.522003173828 2354.20971679688 3.61 -184.334548950195 2978.513671875 4.57 -198.879165649414 3006.13061523438 4.62 -199.904586791992 2728.13745117188 4.19 -204.917419433594 2715.51708984375 4.17 -224.660781860352 2611.29052734375 4.01 -230.046417236328 4664.95068359375 7.16 -230.048034667969 3023.58984375 4.64 -230.074829101562 3314.45288085938 5.09 -230.138221740723 65130.369140625 100 -230.155090332031 8631.9453125 13.25 -230.157638549805 8235.0732421875 12.64 -252.623626708984 2589.5390625 3.98 - -RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 -AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 -XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 100.23999786377 2375.47680664062 3.65 @@ -1616,25 +809,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -111.466903686523 3197.19702148438 12.37 -116.07112121582 3271.9736328125 12.66 -116.427024841309 2544.30590820312 9.85 -118.086345672607 25840.970703125 100 -132.357925415039 2541.77392578125 9.84 -134.190277099609 2779.22607421875 10.76 -179.655456542969 2593.84716796875 10.04 -185.16487121582 8175.68310546875 31.64 -231.170913696289 13019.9536132812 50.38 -242.216293334961 3109.39599609375 12.03 - -RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 -AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 -XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 111.466903686523 3197.19702148438 12.37 @@ -1652,25 +827,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -101.071445465088 51549.6220703125 22.45 -102.055372238159 59090.75 25.73 -120.065715789795 229656.7109375 100 -130.04984664917 47252.4462890625 20.58 -132.101989746094 29734.6357421875 12.95 -142.122745513916 19527.9644775391 8.5 -152.106994628906 4649.77038574219 2.02 -187.144111633301 99860.6418457031 43.48 -215.139053344727 44730.51171875 19.48 -233.149715423584 36734.1889648438 16 - -RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 -XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 101.071445465088 51549.6220703125 22.45 @@ -1688,28 +845,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -104.992706298828 378396.8125 100 -104.999923706055 7185.41552734375 1.9 -134.019111633301 14298.7292480469 3.78 -146.019165039062 4753.09130859375 1.26 -162.950744628906 3319.13793945312 0.88 -164.879348754883 2862.37036132812 0.76 -171.35090637207 2969.00439453125 0.78 -183.394256591797 2706.86157226562 0.72 -186.895538330078 3287.81958007812 0.87 -186.912002563477 72985.9140625 19.29 -186.995803833008 4622.62060546875 1.22 -204.922698974609 55473.91796875 14.66 -216.667694091797 2451.92456054688 0.65 - -RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 -AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 -XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 104.992706298828 378396.8125 100 @@ -1730,27 +866,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -102.847290039062 7233.47998046875 0.35 -103.039363861084 10410.1005859375 0.51 -113.034893035889 2059466.625 100 -115.039226531982 50216.791015625 2.44 -127.821929931641 6439.4697265625 0.31 -133.049758911133 65999.25390625 3.2 -137.333404541016 5343.7626953125 0.26 -149.172576904297 5415.865234375 0.26 -158.082015991211 5685.69775390625 0.28 -183.691345214844 6732.88623046875 0.33 -245.16056060791 18422.296875 0.89 -269.657653808594 5373.13623046875 0.26 - -RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.847290039062 7233.47998046875 0.35 @@ -1770,68 +886,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 53 -PK$PEAK: m/z int. rel.int. -100.075996398926 13907.2685546875 1.41 -101.071376800537 78530.54296875 7.97 -101.107837677002 13021.5205078125 1.32 -102.055397033691 10497.6481933594 1.06 -105.111312866211 3550.4013671875 0.36 -111.054954528809 3121.79370117188 0.32 -111.055686950684 4715.681640625 0.48 -112.087310791016 33766.8388671875 3.43 -116.070816040039 5874.92333984375 0.6 -117.074378967285 4742.4384765625 0.48 -117.102447509766 34718.7734375 3.52 -118.086410522461 60193.091796875 6.11 -127.533218383789 3126.70092773438 0.32 -129.102493286133 114568.01953125 11.62 -129.113304138184 16345.7446289062 1.66 -130.049964904785 912668.53125 92.58 -130.08634185791 160788.3125 16.31 -130.096298217773 5541.70068359375 0.56 -137.720031738281 2940.19921875 0.3 -138.091659545898 3917.65002441406 0.4 -138.102615356445 11640.97265625 1.18 -144.558670043945 3019.34936523438 0.31 -147.076385498047 985817.1875 100 -147.112739562988 188613.15625 19.13 -156.300552368164 3563.12890625 0.36 -158.09228515625 3452.87084960938 0.35 -162.474563598633 2948.10424804688 0.3 -171.07585144043 4631.97448730469 0.47 -172.887664794922 3349.94604492188 0.34 -173.957077026367 3202.59350585938 0.32 -175.118850708008 4633.72509765625 0.47 -175.700073242188 2696.47802734375 0.27 -177.550689697266 3003.36254882812 0.3 -182.128219604492 12645.0830078125 1.28 -183.112503051758 32286.9091796875 3.28 -184.344192504883 2776.12524414062 0.28 -190.794464111328 3111.716796875 0.32 -194.080947875977 3669.88256835938 0.37 -196.987716674805 2927.38989257812 0.3 -200.047790527344 22924.576171875 2.33 -200.048919677734 17289.095703125 1.75 -211.107360839844 5091.181640625 0.52 -211.143585205078 4624.5439453125 0.47 -214.018432617188 2903.59130859375 0.29 -228.13404083252 31948.7939453125 3.24 -228.170013427734 5492.08544921875 0.56 -229.11824798584 28573.6005859375 2.9 -229.15406036377 6615.69458007812 0.67 -246.055038452148 17687.0541992188 1.79 -246.142807006836 36884.310546875 3.74 -246.180618286133 44683.25 4.53 -246.202621459961 5074.580078125 0.51 -262.875 3137.12841796875 0.32 - -RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 -XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 100.075996398926 13907.2685546875 1.41 @@ -1892,20 +947,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -138.091659545898 13378.8500976562 19.75 -155.117858886719 15192.2561035156 22.42 -183.112731933594 67754.4091796875 100 -229.118698120117 15290.9594726562 22.57 -247.128921508789 19688.0512695312 29.06 - -RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 138.091659545898 13378.8500976562 19.75 @@ -1918,50 +960,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 35 -PK$PEAK: m/z int. rel.int. -100.417434692383 3012.53979492188 0.28 -102.05534362793 5758.3828125 0.54 -110.071601867676 46123.9765625 4.3 -112.037220001221 1072468.03125 100 -112.310897827148 3575.49780273438 0.33 -120.003299713135 5156.8876953125 0.48 -120.065299987793 4691.2216796875 0.44 -120.065902709961 10654.81640625 0.99 -125.015129089355 3768.94604492188 0.35 -130.047882080078 4939.74560546875 0.46 -130.049179077148 4996.4912109375 0.47 -132.053268432617 139582.8203125 13.02 -133.037254333496 29048.3193359375 2.71 -134.018768310547 11701.443359375 1.09 -147.712509155273 3520.52807617188 0.33 -153.063293457031 12238.2700195312 1.14 -155.546905517578 4072.21923828125 0.38 -157.506332397461 3476.060546875 0.32 -160.048057556152 194049.171875 18.09 -173.029731750488 18022.41015625 1.68 -177.075286865234 3303.73095703125 0.31 -178.058631896973 344922.0625 32.16 -180.905288696289 3644.25463867188 0.34 -187.095680236816 9869.19897460938 0.92 -191.040191650391 216094.0078125 20.15 -191.058059692383 6976.28173828125 0.65 -191.076469421387 70589.7421875 6.58 -193.122329711914 6411.677734375 0.6 -196.547912597656 3137.29174804688 0.29 -201.074180603027 7072.25317382812 0.66 -203.089859008789 23535.162109375 2.19 -203.09098815918 35861.9765625 3.34 -232.069046020508 176954.0859375 16.5 -249.095626831055 776862.5 72.44 -256.981597900391 3960.87768554688 0.37 - -RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 100.417434692383 3012.53979492188 0.28 @@ -2004,33 +1003,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 18 -PK$PEAK: m/z int. rel.int. -107.091743469238 2954.37670898438 3.72 -107.339874267578 2320.88403320312 2.92 -110.071685791016 35854.03515625 45.17 -115.528038024902 2485.31811523438 3.13 -120.081520080566 3132.15551757812 3.95 -124.155448913574 2436.33129882812 3.07 -140.068023681641 35309.353515625 44.49 -141.054458618164 2880.50244140625 3.63 -153.270446777344 2888.85546875 3.64 -154.083778381348 21452.6298828125 27.03 -156.076873779297 3850.58935546875 4.85 -157.152938842773 2905.64404296875 3.66 -169.125030517578 2750.21606445312 3.46 -193.291427612305 2772.30908203125 3.49 -200.121810913086 2855.59790039062 3.6 -212.793746948242 3007.59448242188 3.79 -235.118865966797 4881.416015625 6.15 -253.152229309082 79373.50390625 100 - -RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 -AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 -XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 107.091743469238 2954.37670898438 3.72 @@ -2056,38 +1029,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -101.071380615234 114815.37109375 23.87 -101.107915878296 11081.80859375 2.3 -102.055484771729 26084.1904296875 5.42 -129.065994262695 75669.8544921875 15.73 -129.102333068848 46826.5439453125 9.73 -130.049961090088 438167.596679688 91.09 -130.086395263672 37188.6362304688 7.73 -131.118072509766 62715.0307617188 13.04 -132.101974487305 132446.850585938 27.53 -143.117904663086 98170.537109375 20.41 -147.076370239258 481020.254882812 100 -147.112670898438 45135.3701171875 9.38 -157.133472442627 57942.240234375 12.05 -171.076461791992 5268.70166015625 1.1 -171.112846374512 20033.158203125 4.16 -185.128776550293 19734.0703125 4.1 -196.144348144531 224106.953125 46.59 -197.128398895264 78605.6645507812 16.34 -225.123069763184 17221.3359375 3.58 -242.149703979492 437216.94140625 90.89 -243.13374710083 59472.890625 12.36 -260.160194396973 87506.4096679688 18.19 -260.196388244629 21219.4587402344 4.41 - -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071380615234 114815.37109375 23.87 @@ -2118,35 +1060,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. -102.054862976074 2515.89672851562 17.27 -104.229377746582 2670.97973632812 18.33 -107.425888061523 3018.11962890625 20.72 -115.45637512207 3103.68212890625 21.3 -125.070919036865 7439.07629394531 51.06 -126.956985473633 2508.49682617188 17.22 -132.102081298828 8144.29418945312 55.9 -142.271881103516 2367.89501953125 16.25 -143.180847167969 2537.232421875 17.42 -143.889801025391 2502.43676757812 17.18 -144.065383911133 4202.63720703125 28.85 -147.819519042969 3093.35034179688 21.23 -153.460296630859 2812.95043945312 19.31 -157.270568847656 2616.5419921875 17.96 -162.07625579834 5481.19189453125 37.62 -171.07600402832 5756.02001953125 39.51 -181.097015380859 4316.86547851562 29.63 -199.107887268066 14568.2543945312 100 -215.066757202148 2878.05126953125 19.76 -263.089477539062 2743.9130859375 18.83 - -RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 -AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 -XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 17.27 @@ -2174,41 +1088,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -100.917579650879 5901.88012695312 8.09 -114.893154144287 26118.32421875 35.8 -116.069046020508 2184.07983398438 2.99 -120.003452301025 51449.279296875 70.52 -120.011451721191 4107.23486328125 5.63 -120.842704772949 2651.08349609375 3.63 -128.03197479248 6840.337890625 9.38 -132.053787231445 2915.28295898438 4 -132.306900024414 2790.7412109375 3.82 -143.819931030273 2752.82299804688 3.77 -150.013809204102 3940.181640625 5.4 -159.014289855957 11402.33984375 15.63 -164.029335021973 14976.8408203125 20.53 -168.126541137695 2528.20141601562 3.47 -177.02466583252 51129.326171875 70.08 -178.974731445312 4436.08532714844 6.08 -191.040214538574 42986.630859375 58.92 -191.076782226562 12744.0219726562 17.47 -203.040618896484 12391.6337890625 16.98 -205.05598449707 3205.2880859375 4.39 -207.014587402344 72961.2890625 100 -207.033981323242 5734.98291015625 7.86 -207.05184173584 14531.7172851562 19.92 -218.967933654785 9198.8681640625 12.61 -221.051002502441 15606.8374023438 21.39 -265.072769165039 5121.220703125 7.02 - -RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 100.917579650879 5901.88012695312 8.09 @@ -2242,39 +1122,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 24 -PK$PEAK: m/z int. rel.int. -104.992702484131 2385384.125 100 -112.895988464355 53725.052734375 2.25 -113.738670349121 3244.43115234375 0.14 -115.773323059082 2838.77758789062 0.12 -123.003398895264 4121.5126953125 0.17 -130.049285888672 3339.44555664062 0.14 -135.772277832031 3055.81420898438 0.13 -146.019088745117 20828.4692382812 0.87 -148.2451171875 3183.01879882812 0.13 -154.949859619141 3207.18774414062 0.13 -170.042404174805 13054.3935546875 0.55 -176.162475585938 3204.0498046875 0.13 -176.406677246094 3311.90942382812 0.14 -176.992706298828 5391.88793945312 0.23 -186.912040710449 34291.3681640625 1.44 -186.995277404785 71035.099609375 2.98 -192.990707397461 8688.34057617188 0.36 -204.922706604004 23608.8330078125 0.99 -252.058502197266 5009.93701171875 0.21 -269.039306640625 5043.013671875 0.21 -269.085510253906 8565.349609375 0.36 -269.111618041992 15797.35546875 0.66 -273.454193115234 2715.39135742188 0.11 -276.519256591797 3091.81103515625 0.13 - -RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 -AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 -XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 104.992702484131 2385384.125 100 @@ -2306,74 +1154,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 59 -PK$PEAK: m/z int. rel.int. -100.076238632202 13580.1105957031 1.92 -110.023941040039 4066.50732421875 0.58 -110.07160949707 5794.01782226562 0.82 -112.087251663208 245527.328125 34.8 -113.071655273438 4598.30322265625 0.65 -114.05598449707 3411.90991210938 0.48 -114.103385925293 3633.01293945312 0.51 -115.086784362793 29627.4443359375 4.2 -116.070888519287 380394.5 53.91 -123.485488891602 3156.89135742188 0.45 -125.071502685547 6160.11779785156 0.87 -127.050369262695 6405.94409179688 0.91 -128.070720672607 6157.55749511719 0.87 -129.674026489258 3974.34008789062 0.56 -130.050064086914 8027.97314453125 1.14 -130.097679138184 16020.3298339844 2.27 -130.525375366211 2623.5224609375 0.37 -134.102203369141 2664.96557617188 0.38 -138.055046081543 6695.54516601562 0.95 -140.081768035889 38820.794921875 5.5 -141.258346557617 3243.73388671875 0.46 -144.065307617188 4190.72900390625 0.59 -151.123107910156 15358.0568847656 2.18 -154.034561157227 3980.0673828125 0.56 -157.108360290527 89400.1806640625 12.67 -158.092414855957 94847.822265625 13.44 -167.11833190918 5960.1396484375 0.84 -168.10139465332 3220.1953125 0.46 -168.990600585938 9701.21533203125 1.37 -172.952041625977 5756.025390625 0.82 -172.985542297363 6796.45141601562 0.96 -173.092254638672 4668.1748046875 0.66 -175.118927001953 400606.59375 56.78 -176.587432861328 2728.27294921875 0.39 -181.986114501953 14961.6812744141 2.12 -182.080230712891 3442.48120117188 0.49 -185.103530883789 4269.2392578125 0.61 -192.113010406494 11635.4299316406 1.65 -194.128993988037 14926.5252685547 2.12 -195.112949371338 83137.09375 11.78 -196.081298828125 3017.048828125 0.43 -196.09642791748 30735.1291503906 4.36 -199.996185302734 3998.71301269531 0.57 -209.092132568359 3605.17626953125 0.51 -209.139106750488 5358.55688476562 0.76 -212.139331817627 5097.08142089844 0.72 -213.123264312744 223750.30859375 31.71 -213.143684387207 5190.94213867188 0.74 -223.013259887695 3245.58422851562 0.46 -226.118434906006 8015.03002929688 1.14 -232.815322875977 2904.64306640625 0.41 -237.134162902832 4934.0205078125 0.7 -238.117919921875 44665.9409179688 6.33 -238.11897277832 25840.982421875 3.66 -254.160995483398 76258.599609375 10.81 -255.11735534668 6694.04296875 0.95 -255.122634887695 4730.10205078125 0.67 -255.14493560791 197644.3359375 28.01 -272.171417236328 705557.640625 100 - -RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 -AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 -XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 100.076238632202 13580.1105957031 1.92 @@ -2440,37 +1221,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. -101.068878173828 3083.6005859375 2.16 -107.794586181641 2516.4248046875 1.76 -111.12141418457 2919.10546875 2.04 -115.086799621582 4384.91125488281 3.07 -118.139419555664 2762.68212890625 1.93 -134.339370727539 3014.974609375 2.11 -152.241439819336 2889.55200195312 2.02 -157.133628845215 143051.913085938 100 -161.092281341553 102580.513183594 71.71 -161.105804443359 4702.1435546875 3.29 -171.14920425415 63965.1669921875 44.71 -171.16291809082 5722.12744140625 4 -171.217880249023 2739.57739257812 1.92 -175.107788085938 28340.4921875 19.81 -185.128726959229 55430.9189453125 38.75 -185.144317626953 3739.43701171875 2.61 -199.144134521484 8823.5625 6.17 -203.91975402832 2890.12939453125 2.02 -213.804061889648 2904.75952148438 2.03 -240.998413085938 3096.86401367188 2.16 -244.528472900391 3161.3740234375 2.21 -293.943817138672 3003.84594726562 2.1 - -RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 -AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 -XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.068878173828 3083.6005859375 2.16 @@ -2500,51 +1251,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 36 -PK$PEAK: m/z int. rel.int. -101.117088317871 2863.08325195312 4.34 -102.055328369141 40213.029296875 61.01 -103.058689117432 30321.7890625 46 -111.366973876953 2833.31323242188 4.3 -121.485000610352 2537.43798828125 3.85 -130.049976348877 64740.119140625 98.22 -131.053558349609 65911.845703125 100 -135.140594482422 2774.06518554688 4.21 -137.712448120117 2819.294921875 4.28 -142.942428588867 2860.3330078125 4.34 -145.24836730957 2623.4052734375 3.98 -148.060188293457 49811.416015625 75.57 -149.063926696777 48054.1865234375 72.91 -168.065742492676 7964.74584960938 12.08 -168.085021972656 3935.74194335938 5.97 -169.069152832031 19103.474609375 28.98 -171.077941894531 3176.71948242188 4.82 -187.943496704102 2877.6943359375 4.37 -195.076248168945 5258.607421875 7.98 -196.0625 2881.5732421875 4.37 -196.079696655273 10778.5263671875 16.35 -197.063247680664 10964.5751953125 16.64 -200.51123046875 2897.78002929688 4.4 -214.070541381836 3659.35961914062 5.55 -214.089920043945 3769.673828125 5.72 -215.074676513672 16016.048828125 24.3 -216.662963867188 3348.08642578125 5.08 -241.082122802734 18428.041015625 27.96 -242.085220336914 16946.2666015625 25.71 -243.068954467773 3263.1953125 4.95 -259.091766357422 11490.0615234375 17.43 -260.077758789062 3573.9892578125 5.42 -260.095977783203 11718.8095703125 17.78 -261.079376220703 10932.662109375 16.59 -278.105987548828 5054.4541015625 7.67 -296.483093261719 2672.47143554688 4.05 - -RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 -XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 101.117088317871 2863.08325195312 4.34 @@ -2588,42 +1295,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 XCMS groupid (grpid): 313 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -102.055374145508 99060.15625 12.22 -104.053268432617 810346.25 100 -105.037216186523 4860.92724609375 0.6 -105.119819641113 3536.46728515625 0.44 -121.028755187988 4230.94873046875 0.52 -122.060264587402 48331.40625 5.96 -130.049957275391 166260.296875 20.52 -130.059768676758 5725.16845703125 0.71 -131.016021728516 21972.888671875 2.71 -133.031845092773 643111.375 79.36 -136.075653076172 6655.1328125 0.82 -138.59294128418 3106.81518554688 0.38 -140.033798217773 4807.77783203125 0.59 -140.070190429688 5408.396484375 0.67 -142.049545288086 3321.40600585938 0.41 -147.306976318359 3170.48095703125 0.39 -149.023406982422 131090.984375 16.18 -150.058334350586 539588 66.59 -153.8173828125 2858.638671875 0.35 -167.081314086914 15029.8408203125 1.85 -168.065551757812 121723.78125 15.02 -170.062957763672 31012.787109375 3.83 -185.091812133789 4823.31982421875 0.6 -186.126800537109 3235.509765625 0.4 -216.06852722168 75573.1875 9.33 -262.074645996094 45437.76171875 5.61 -279.099304199219 7316.77685546875 0.9 - -RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 -AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 -XCMS groupid (grpid): 313 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055374145508 99060.15625 12.22 @@ -2658,79 +1330,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 64 -PK$PEAK: m/z int. rel.int. -116.98596572876 61798.4921875 36.7 -120.081001281738 11129.6591796875 6.61 -122.500762939453 2979.67431640625 1.77 -123.669364929199 2818.08227539062 1.67 -124.297996520996 2718.25439453125 1.61 -126.041282653809 2491.48876953125 1.48 -134.996688842773 50228.63671875 29.83 -135.49528503418 2877.74267578125 1.71 -135.777297973633 2776.31372070312 1.65 -136.076446533203 2825.89599609375 1.68 -140.002098083496 10751.1904296875 6.39 -149.023277282715 8917.1533203125 5.3 -150.026840209961 13717.3823242188 8.15 -153.006996154785 5331.53100585938 3.17 -158.012390136719 19069.6362304688 11.33 -165.993629455566 13241.3037109375 7.86 -169.017456054688 13469.8449707031 8 -176.023086547852 3675.767578125 2.18 -181.017181396484 10685.3251953125 6.35 -183.033027648926 11589.2138671875 6.88 -183.073997497559 4341.4931640625 2.58 -184.004425048828 64257.958984375 38.16 -187.028060913086 20497.5346679688 12.17 -189.010116577148 3022.36352539062 1.79 -192.031799316406 21062.65234375 12.51 -192.032958984375 60132.24609375 35.71 -194.048889160156 30368.8994140625 18.04 -196.004333496094 4326.826171875 2.57 -197.012634277344 5415.9453125 3.22 -199.02751159668 3031.81616210938 1.8 -201.04370880127 17200.8422851562 10.22 -202.015258789062 14707.4057617188 8.73 -206.012451171875 10541.4848632812 6.26 -207.019973754883 17314.962890625 10.28 -208.028656005859 6188.95556640625 3.68 -209.879653930664 2802.0390625 1.66 -210.043609619141 38763.333984375 23.02 -212.058746337891 31749.2138671875 18.86 -214.049499511719 3524.46118164062 2.09 -216.12255859375 3983.77563476562 2.37 -220.028350830078 27485.8828125 16.32 -224.022994995117 39214.3447265625 23.29 -225.031646728516 4745.40576171875 2.82 -226.31071472168 2903.41137695312 1.72 -232.589385986328 3353.01708984375 1.99 -233.060745239258 14478.4443359375 8.6 -235.027847290039 17812.7006835938 10.58 -235.075042724609 10675.3815917969 6.34 -238.038345336914 112116.19140625 66.58 -242.033256530762 26456.486328125 15.71 -247.039764404297 10463.0517578125 6.21 -252.053573608398 3761.64624023438 2.23 -253.038848876953 11243.70703125 6.68 -256.048934936523 168380.69140625 100 -257.906707763672 2842.23803710938 1.69 -258.058746337891 2875.9072265625 1.71 -260.416839599609 3550.6279296875 2.11 -261.0546875 50311.10546875 29.88 -274.060211181641 10396.4326171875 6.17 -279.065093994141 38826.17578125 23.06 -279.905609130859 3107.13793945312 1.85 -280.049163818359 13564.6298828125 8.06 -280.126480102539 3986.17358398438 2.37 -302.081359863281 12904.4560546875 7.66 - -RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 116.98596572876 61798.4921875 36.7 @@ -2802,30 +1402,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -101.264610290527 2750.7802734375 0.33 -103.054683685303 29620.525390625 3.51 -119.951507568359 2629.16333007812 0.31 -120.081024169922 843602.5625 100 -134.044914245605 4878.39013671875 0.58 -143.130569458008 2861.20629882812 0.34 -150.797470092773 2805.65991210938 0.33 -153.656585693359 2774.79541015625 0.33 -153.720336914062 3543.21435546875 0.42 -157.364059448242 2556.23803710938 0.3 -189.584426879883 3025.72802734375 0.36 -196.631576538086 2650.54321289062 0.31 -221.813919067383 2534.84301757812 0.3 -239.329803466797 2676.6943359375 0.32 -267.996520996094 2868.07666015625 0.34 - -RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 -AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 -XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 101.264610290527 2750.7802734375 0.33 @@ -2848,36 +1425,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -102.877166748047 11391.2080078125 0.4 -103.039432525635 42304.3100585938 1.48 -108.379875183105 10036.453125 0.35 -110.035228729248 128904.1328125 4.5 -110.071636199951 9775.0302734375 0.34 -115.03928565979 159300.71484375 5.56 -115.047416687012 6747.39404296875 0.24 -116.07063293457 4897.9365234375 0.17 -128.045761108398 26349.6105957031 0.92 -133.0107421875 3597.33544921875 0.13 -133.049610137939 188548.55859375 6.58 -136.014156341553 235963.36328125 8.23 -141.1025390625 4594.5947265625 0.16 -142.105499267578 4813.17431640625 0.17 -153.040687561035 2867347.8125 100 -154.024669647217 299269.625 10.44 -154.037750244141 3651.73815917969 0.13 -169.74462890625 11478.4873046875 0.4 -276.099914550781 12241.7314453125 0.43 -283.922821044922 10031.16015625 0.35 -301.9716796875 10684.52734375 0.37 - -RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.877166748047 11391.2080078125 0.4 @@ -2906,27 +1454,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 332 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -111.116577148438 2635.97485351562 3.74 -113.805793762207 2529.7333984375 3.59 -127.086990356445 3527.62426757812 5 -160.03483581543 3110.06176757812 4.41 -176.903930664062 2737.58935546875 3.88 -194.251007080078 2985.20288085938 4.23 -200.040542602539 2946.06127929688 4.18 -214.034713745117 5480.310546875 7.77 -230.111846923828 3778.5263671875 5.36 -269.040222167969 2981.3544921875 4.23 -287.050201416016 70541.3828125 100 -304.021636962891 2973.06982421875 4.21 - -RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 -XCMS groupid (grpid): 332 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.116577148438 2635.97485351562 3.74 @@ -2946,32 +1474,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 XCMS groupid (grpid): 346 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -112.08748626709 146886.8125 0.82 -112.094039916992 21488.705078125 0.12 -113.071746826172 19570.8203125 0.11 -114.102615356445 20782.029296875 0.12 -115.087265014648 22572.4765625 0.13 -116.070877075195 1167010.625 6.51 -118.086471557617 17936758 100 -130.088272094727 18935.30078125 0.11 -130.097534179688 535976.9375 2.99 -157.108123779297 159862.4375 0.89 -158.092407226562 499801.9375 2.79 -173.093551635742 16882.005859375 0.09 -175.118896484375 6728599.5 37.51 -248.061279296875 26782.0078125 0.15 -287.312866210938 15858.4033203125 0.09 -303.088562011719 14864.9921875 0.08 -309.474395751953 14699.423828125 0.08 - -RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 -AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 -XCMS groupid (grpid): 346 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.08748626709 146886.8125 0.82 @@ -2996,42 +1499,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -100.03960609436 9276.67614746094 2.06 -100.112558364868 5085.96807861328 1.13 -112.039535522461 31905.9140625 7.1 -116.10737991333 19017.9599609375 4.23 -127.039184570312 61312.3046875 13.64 -128.107173919678 48088.845703125 10.7 -132.102043151855 81967.8308105469 18.23 -138.054847717285 10972.2520751953 2.44 -140.106895446777 12682.8193359375 2.82 -143.057613372803 45699.3813476562 10.17 -144.101860046387 65823.060546875 14.64 -145.049575805664 11691.1761474609 2.6 -152.107192993164 4579.73913574219 1.02 -156.065517425537 8963.49682617188 1.99 -161.068229675293 45802.732421875 10.19 -164.107097625732 22581.4462890625 5.02 -168.101871490479 15852.8640136719 3.53 -170.117382049561 16398.6947021484 3.65 -182.117725372314 8521.89721679688 1.9 -194.117515563965 11225.3619384766 2.5 -210.112678527832 30927.3896484375 6.88 -212.128120422363 113259.09375 25.19 -230.138618469238 449533.796875 100 -248.149139404297 51439.48828125 11.44 -258.133453369141 262517.1796875 58.4 -276.143997192383 282184.421875 62.77 -294.143478393555 9554.22521972656 2.13 - -RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 -AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 -XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.03960609436 9276.67614746094 2.06 @@ -3066,32 +1534,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -102.055332183838 142006.7578125 1.76 -103.047687530518 8375.70458984375 0.1 -103.054668426514 268094.84375 3.32 -120.080982208252 8079321.5 100 -130.049942016602 198549.390625 2.46 -131.049301147461 36250.283203125 0.45 -138.368667602539 5218.921875 0.06 -148.060356140137 534186.1875 6.61 -148.891082763672 5547.021484375 0.07 -177.852951049805 5688.75244140625 0.07 -186.091201782227 6964.56787109375 0.09 -249.123100280762 17289.486328125 0.21 -256.870849609375 6559.6240234375 0.08 -260.092071533203 5487.70556640625 0.07 -277.120513916016 6250.375 0.08 -288.727630615234 5923.0712890625 0.07 -295.128723144531 58788.61328125 0.73 - -RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 -AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 -XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.055332183838 142006.7578125 1.76 @@ -3116,78 +1559,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 63 -PK$PEAK: m/z int. rel.int. -102.501098632812 2634.53149414062 1.65 -103.752471923828 3372.3203125 2.11 -104.107429504395 52046.037109375 32.57 -104.779418945312 2619.09838867188 1.64 -105.110206604004 4535.83447265625 2.84 -110.071598052979 51516.23046875 32.24 -115.257781982422 2642.28344726562 1.65 -116.04727935791 24896.80078125 15.58 -118.906105041504 2871.60009765625 1.8 -119.049240112305 42550.78515625 26.63 -120.003589630127 9061.71264648438 5.67 -121.065811157227 4205.6630859375 2.63 -123.053497314453 3491.818359375 2.19 -124.03678894043 3061.91870117188 1.92 -124.959274291992 3187.64526367188 1.99 -128.03190612793 11512.23828125 7.2 -130.049224853516 2935.35913085938 1.84 -133.762710571289 3047.94458007812 1.91 -134.01887512207 106217.15625 66.47 -136.075775146484 159790.208984375 100 -136.085235595703 3742.28735351562 2.34 -137.079330444336 24230.166015625 15.16 -151.047775268555 36674.7578125 22.95 -151.083587646484 11767.1416015625 7.36 -151.084808349609 5592.81689453125 3.5 -152.031753540039 35819.25 22.42 -156.077331542969 11290.4443359375 7.07 -160.036758422852 33066.51953125 20.69 -164.930152893066 28944.359375 18.11 -168.170883178711 2864.22802734375 1.79 -169.058418273926 38966.01171875 24.39 -169.094543457031 6104.97998046875 3.82 -169.885345458984 2605.5 1.63 -170.042297363281 3210.34887695312 2.01 -170.32341003418 2779.20581054688 1.74 -177.031875610352 2798.62231445312 1.75 -178.946014404297 3806.83520507812 2.38 -180.001739501953 3172.265625 1.99 -180.903884887695 14926.0913085938 9.34 -181.108383178711 12241.56640625 7.66 -191.078903198242 3137.82885742188 1.96 -196.959823608398 2773.84155273438 1.74 -197.080413818359 3280.55688476562 2.05 -209.103637695312 5807.6396484375 3.63 -211.106033325195 3517.22680664062 2.2 -229.070083618164 5290.5830078125 3.31 -229.981872558594 2980.67016601562 1.87 -233.934051513672 3479.39086914062 2.18 -235.103302001953 3239.46142578125 2.03 -238.989120483398 22953.4921875 14.36 -238.991271972656 14557.9658203125 9.11 -253.0791015625 5362.046875 3.36 -263.061492919922 3608.7255859375 2.26 -274.146240234375 3613.0380859375 2.26 -280.089813232422 7840.12280273438 4.91 -280.127960205078 4497.24267578125 2.81 -281.073699951172 8634.50512695312 5.4 -297.119445800781 5748.119140625 3.6 -298.06755065918 7433.56958007812 4.65 -298.096527099609 23370.763671875 14.63 -298.100677490234 33910.890625 21.22 -298.133453369141 5547.06982421875 3.47 -298.135314941406 24276.166015625 15.19 - -RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 -AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 -XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 102.501098632812 2634.53149414062 1.65 @@ -3258,46 +1630,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 31 -PK$PEAK: m/z int. rel.int. -106.602005004883 2616.6298828125 0.8 -107.888076782227 2649.7861328125 0.81 -111.092044830322 3689.33081054688 1.12 -111.537490844727 2589.2255859375 0.79 -114.091567993164 2964.439453125 0.9 -116.070913314819 328781.30078125 100 -120.955596923828 2879.787109375 0.88 -123.994163513184 2919.2646484375 0.89 -128.070510864258 3172.29931640625 0.96 -144.715606689453 2890.23486328125 0.88 -144.969955444336 3509.31982421875 1.07 -146.728607177734 3216.869140625 0.98 -157.096328735352 2906.3671875 0.88 -159.112747192383 50716.41015625 15.43 -161.510787963867 2920.07788085938 0.89 -163.092956542969 2640.06762695312 0.8 -167.081359863281 4142.51013183594 1.26 -167.082427978516 3902.92211914062 1.19 -171.07633972168 4355.65686035156 1.32 -185.092491149902 8787.03210449219 2.67 -185.409088134766 2896.890625 0.88 -187.107933044434 20513.3881835938 6.24 -188.189697265625 3081.72094726562 0.94 -189.086318969727 22890.203125 6.96 -203.102596282959 89666.2578125 27.27 -207.951904296875 2900.83618164062 0.88 -213.085845947266 4722.02392578125 1.44 -213.08731842041 6687.3125 2.03 -218.32536315918 3366.72143554688 1.02 -269.900512695312 3120.37036132812 0.95 -284.158935546875 3037.86303710938 0.92 - -RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 -AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 -XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 106.602005004883 2616.6298828125 0.8 @@ -3336,61 +1669,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 46 -PK$PEAK: m/z int. rel.int. -101.071437835693 18061.404296875 14.64 -110.023998260498 52000.6274414062 42.15 -110.071678161621 4078.85327148438 3.31 -113.108039855957 4713.57666015625 3.82 -124.03946685791 13353.3503417969 10.82 -124.075775146484 4389.90283203125 3.56 -127.050146102905 6563.51354980469 5.32 -129.065963745117 4180.9111328125 3.39 -129.10258102417 12015.9108886719 9.74 -130.049957275391 123366.5 100 -131.045059204102 29113.298828125 23.6 -131.118392944336 12747.1845703125 10.33 -138.091529846191 16503.9543457031 13.38 -141.065864562988 13463.4323730469 10.91 -141.102428436279 25872.9306640625 20.97 -143.118049621582 114683.799316406 92.96 -147.076400756836 62051.40625 50.3 -152.033843994141 5171.01904296875 4.19 -152.070327758789 4126.0048828125 3.34 -155.045360565186 6583.79321289062 5.34 -155.118072509766 7309.53900146484 5.93 -156.029037475586 113651.671875 92.13 -157.097305297852 11774.015625 9.54 -158.092620849609 18440.1302490234 14.95 -169.06086730957 9058.74169921875 7.34 -169.234603881836 2946.80346679688 2.39 -170.044723510742 57504.55078125 46.61 -171.112854003906 12748.3640136719 10.33 -172.071979522705 11317.8649902344 9.17 -173.055679321289 109214.0390625 88.53 -182.128730773926 32297.4630126953 26.18 -183.112915039062 74432.189453125 60.33 -186.087818145752 7772.79504394531 6.3 -187.071319580078 66795.359375 54.14 -190.082260131836 98184.53125 79.59 -199.107223510742 8201.62841796875 6.65 -200.139831542969 11876.6729736328 9.63 -204.097839355469 68957.71875 55.9 -211.107936859131 18790.6638183594 15.23 -223.107292175293 15609.9038085938 12.65 -224.080169677734 4738.3037109375 3.84 -226.79020690918 3202.00537109375 2.6 -228.13493347168 14781.4248046875 11.98 -258.145233154297 13773.197265625 11.16 -261.076416015625 4368.72607421875 3.54 -285.155242919922 5692.4150390625 4.61 - -RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 -XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 101.071437835693 18061.404296875 14.64 @@ -3444,54 +1723,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 39 -PK$PEAK: m/z int. rel.int. -102.055488586426 3576.6201171875 2.29 -106.050338745117 60478.6015625 38.68 -112.64949798584 2889.20166015625 1.85 -114.09162902832 24265.951171875 15.52 -116.034889221191 3464.34204101562 2.22 -116.070892333984 42441.279296875 27.14 -118.086521148682 12694.5551757812 8.12 -120.065841674805 5843.3857421875 3.74 -125.10701751709 6236.45361328125 3.99 -125.107727050781 4460.64892578125 2.85 -143.08162689209 16575.1611328125 10.6 -145.061111450195 4047.91162109375 2.59 -155.118011474609 5382.689453125 3.44 -155.11897277832 3734.548828125 2.39 -157.060935974121 24250.25 15.51 -159.112808227539 156353.765625 100 -159.113739013672 3697.47241210938 2.36 -161.092155456543 34923.1943359375 22.34 -166.177749633789 2888.244140625 1.85 -171.077407836914 4816.36328125 3.08 -173.128448486328 89239.515625 57.08 -175.071128845215 43445.947265625 27.79 -183.112617492676 4955.513671875 3.17 -187.107650756836 12120.2392578125 7.75 -189.087104797363 19462.6240234375 12.45 -193.081977844238 92993.50390625 59.48 -198.921890258789 3008.00170898438 1.92 -201.123252868652 39084.212890625 25 -202.244415283203 3381.41357421875 2.16 -205.11808013916 20551.8833007812 13.14 -207.097396850586 3845.00024414062 2.46 -208.270767211914 3350.55541992188 2.14 -219.135238647461 3163.32836914062 2.02 -255.378860473633 3034.83129882812 1.94 -270.143188476562 3606.33642578125 2.31 -276.966583251953 3468.1474609375 2.22 -304.058044433594 3342.54663085938 2.14 -304.39501953125 3399.11840820312 2.17 -309.902038574219 3108.3212890625 1.99 - -RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 -XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 102.055488586426 3576.6201171875 2.29 @@ -3538,29 +1770,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -118.766929626465 2792.95947265625 0.21 -133.049362182617 4987.00708007812 0.38 -155.031463623047 6253.12939453125 0.48 -155.032363891602 3902.88134765625 0.3 -156.391296386719 3223.2578125 0.25 -173.128509521484 4659.6298828125 0.36 -174.131927490234 11407.2829589844 0.88 -175.022644042969 1303447.25 100 -193.032424926758 3446.2578125 0.26 -193.298492431641 2871.95751953125 0.22 -194.809097290039 2825.58129882812 0.22 -216.04899597168 19431.1591796875 1.49 -294.689575195312 3187.49096679688 0.24 -307.064880371094 112655.33203125 8.64 - -RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 118.766929626465 2792.95947265625 0.21 @@ -3582,66 +1792,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 51 -PK$PEAK: m/z int. rel.int. -101.071449279785 48478.1953125 7.64 -102.055252075195 7670.65087890625 1.21 -107.049453735352 45553.19921875 7.18 -110.155097961426 2676.5810546875 0.42 -112.037281036377 85147.5859375 13.43 -118.064765930176 5521.37060546875 0.87 -119.049392700195 170980.6875 26.96 -122.226097106934 2590.57788085938 0.41 -128.505966186523 2817.84057617188 0.44 -129.102386474609 19331.947265625 3.05 -130.049987792969 634170.25 100 -130.086410522461 27528.513671875 4.34 -136.075668334961 334873.158447266 52.8 -140.068290710449 10018.8166503906 1.58 -142.047698974609 4177.8212890625 0.66 -147.044296264648 79662.3125 12.56 -147.076385498047 580076.5625 91.47 -147.112426757812 29871.99609375 4.71 -150.052665710449 61469.9375 9.69 -150.443908691406 2979.03173828125 0.47 -152.053649902344 6134.9091796875 0.97 -161.502365112305 2828.345703125 0.45 -164.070419311523 6033.85009765625 0.95 -165.054351806641 4315.41455078125 0.68 -171.076309204102 4954.19189453125 0.78 -181.097259521484 39991.01171875 6.31 -182.080657958984 3655.09594726562 0.58 -195.074569702148 17532.904296875 2.76 -202.086074829102 6956.16845703125 1.1 -208.992401123047 3394.27856445312 0.54 -211.104759216309 13888.5063476562 2.19 -213.083847045898 15632.0244140625 2.46 -221.125801086426 5436.90771484375 0.86 -231.580581665039 2973.04028320312 0.47 -234.454711914062 2736.16625976562 0.43 -239.136528015137 118789.87890625 18.73 -241.37614440918 3378.51806640625 0.53 -245.100341796875 3069.955078125 0.48 -248.093536376953 5122.92138671875 0.81 -250.42936706543 2767.24926757812 0.44 -258.075561523438 4643.25 0.73 -266.110534667969 46120.03125 7.27 -274.932250976562 3154.478515625 0.5 -276.086181640625 35498.7421875 5.6 -283.275482177734 3348.0849609375 0.53 -292.165405273438 3616.77392578125 0.57 -293.112335205078 16164.1708984375 2.55 -304.273651123047 2863.95190429688 0.45 -310.14013671875 39121.29296875 6.17 -310.17350769043 244785.870849609 38.6 -332.187194824219 2774.29077148438 0.44 - -RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 101.071449279785 48478.1953125 7.64 @@ -3700,77 +1851,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 62 -PK$PEAK: m/z int. rel.int. -102.048942565918 4303.8115234375 0.45 -102.055358886719 49099.8896484375 5.08 -103.05436706543 7600.23388671875 0.79 -107.049310684204 11809.7557373047 1.22 -109.065208435059 5418.91796875 0.56 -114.61727142334 2876.46118164062 0.3 -119.04940032959 179391.00390625 18.57 -119.307312011719 3252.21557617188 0.34 -120.052787780762 10326.5603027344 1.07 -121.065071105957 11237.3334960938 1.16 -123.044271469116 285969.004882812 29.6 -125.071075439453 5314.79223632812 0.55 -130.049911499023 158658.584960938 16.42 -131.053672790527 29080.9599609375 3.01 -134.996307373047 3666.89208984375 0.38 -136.07572555542 966213.015625 100 -137.060760498047 3881.92492675781 0.4 -137.079208374023 93793.65625 9.71 -147.043998718262 148454.690429688 15.36 -147.076271057129 46299.0361328125 4.79 -148.047470092773 6516.5263671875 0.67 -148.060165405273 5060.16064453125 0.52 -148.079872131348 27249.5419921875 2.82 -148.084915161133 2965.43701171875 0.31 -151.880661010742 4251.25390625 0.44 -153.065826416016 16059.1528320312 1.66 -155.041900634766 2950.26489257812 0.31 -159.057067871094 2885.26391601562 0.3 -165.040451049805 6191.5 0.64 -165.054618835449 615694.97265625 63.72 -166.294631958008 4826.2314453125 0.5 -173.486709594727 3112.88696289062 0.32 -176.294235229492 3482.40258789062 0.36 -182.081188201904 353090.7734375 36.54 -192.803115844727 2815.35791015625 0.29 -202.086135864258 120572.661132812 12.48 -202.100662231445 5722.71240234375 0.59 -208.105644226074 6027.32958984375 0.62 -212.064224243164 40951.513671875 4.24 -212.546920776367 3294.35961914062 0.34 -215.030548095703 2844.96044921875 0.29 -219.112503051758 3053.4462890625 0.32 -220.097061157227 4142.263671875 0.43 -225.296691894531 3369.232421875 0.35 -246.04460144043 4092.14892578125 0.42 -247.107585906982 160139.884521484 16.57 -248.09130859375 111737.50390625 11.56 -248.334350585938 4942.72265625 0.51 -250.001190185547 4457.26806640625 0.46 -261.415008544922 3475.93676757812 0.36 -266.758697509766 3608.98876953125 0.37 -275.164428710938 4258.0537109375 0.44 -290.621398925781 4374.6171875 0.45 -293.112396240234 32461.78125 3.36 -293.114105224609 29779.12890625 3.08 -294.09651184082 75939.826171875 7.86 -294.107330322266 3196.60620117188 0.33 -297.643768310547 3068.45141601562 0.32 -311.131500244141 43559.3193359375 4.51 -311.137954711914 3476.56726074219 0.36 -313.788848876953 3409.77734375 0.35 -320.026641845703 3267.57104492188 0.34 - -RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 -XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 102.048942565918 4303.8115234375 0.45 @@ -3840,34 +1921,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -101.525428771973 4244.95068359375 35.51 -101.695213317871 3385.59912109375 28.32 -119.048828125 4152.005859375 34.74 -123.044132232666 3785.5224609375 31.67 -124.907073974609 4038.091796875 33.78 -126.253456115723 3662.13037109375 30.64 -130.359146118164 3944.45581054688 33 -136.075408935547 7209.80151367188 60.32 -145.595932006836 3384.28491210938 28.31 -150.716735839844 4027.36254882812 33.69 -165.054832458496 11952.9467773438 100 -182.080932617188 4217.93798828125 35.29 -183.308929443359 3979.28833007812 33.29 -190.214126586914 3634.75854492188 30.41 -275.897308349609 4505.84912109375 37.7 -285.324310302734 4988.541015625 41.73 -313.157730102539 5351.81689453125 44.77 -324.759063720703 3623.89794921875 30.32 -329.386474609375 3902.72241210938 32.65 - -RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 35.51 @@ -3894,74 +1948,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 59 -PK$PEAK: m/z int. rel.int. -100.000617980957 2764.93823242188 1.39 -101.071342468262 52776.33203125 26.46 -110.060340881348 24591.759765625 12.33 -111.924682617188 2987.87060546875 1.5 -113.071136474609 3521.54345703125 1.77 -113.107749938965 4745.8115234375 2.38 -116.03458404541 7157.07080078125 3.59 -118.086532592773 152523.0625 76.46 -124.039489746094 95420.796875 47.83 -124.0751953125 5830.203125 2.92 -125.355590820312 2952.05908203125 1.48 -127.08674621582 14919.6650390625 7.48 -129.065933227539 16939.873046875 8.49 -129.102073669434 5174.90893554688 2.59 -129.56950378418 3229.58862304688 1.62 -131.118225097656 17803.7077636719 8.92 -133.050811767578 7192.8984375 3.61 -133.060806274414 179811.671875 90.14 -138.091178894043 11768.0251464844 5.9 -141.065505981445 5540.62353515625 2.78 -141.102127075195 18097.263671875 9.07 -141.112274169922 3000.49243164062 1.5 -143.117965698242 4690.75146484375 2.35 -145.060546875 39804.20703125 19.95 -154.09748840332 199481.4375 100 -154.110397338867 6653.892578125 3.34 -155.015762329102 4930.830078125 2.47 -155.081466674805 134560.96875 67.46 -155.117683410645 9135.45166015625 4.58 -155.152099609375 3026.45239257812 1.52 -157.133438110352 94024.890625 47.13 -158.092193603516 6244.7109375 3.13 -169.060424804688 5067.861328125 2.54 -170.044631958008 96956.9140625 48.6 -172.10791015625 36266.9609375 18.18 -178.415512084961 2798.56494140625 1.4 -182.092483520508 98820.796875 49.54 -182.128387451172 56813.08203125 28.48 -183.076568603516 32172.50390625 16.13 -183.112602233887 49895.705078125 25.01 -185.128265380859 24880.546875 12.47 -186.08716583252 24211.0078125 12.14 -187.071311950684 88360.20703125 44.29 -189.123641967773 17734.556640625 8.89 -196.948913574219 2996.55834960938 1.5 -200.103057861328 19847.759765625 9.95 -200.139114379883 16344.5825195312 8.19 -201.124221801758 4613.8994140625 2.31 -204.097801208496 76574.49609375 38.39 -208.096878051758 5119.6318359375 2.57 -210.124572753906 14695.6591796875 7.37 -211.107757568359 18789.5859375 9.42 -225.123199462891 4797.7587890625 2.41 -228.134841918945 26519.537109375 13.29 -245.35807800293 3679.95971679688 1.84 -255.133773803711 6747.7666015625 3.38 -272.159423828125 10641.6845703125 5.33 -299.171508789062 68947.8515625 34.56 -317.116455078125 4209.64306640625 2.11 - -RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 -AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 -XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 100.000617980957 2764.93823242188 1.39 @@ -4028,93 +2015,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 78 -PK$PEAK: m/z int. rel.int. -100.63224029541 2963.869140625 0.4 -101.071395874023 149174.751831055 20.26 -101.206703186035 3570.3681640625 0.48 -102.055271148682 24799.04296875 3.37 -108.080657958984 4892.19140625 0.66 -108.081634521484 10953.9453125 1.49 -110.071514129639 4683.70764160156 0.64 -110.096813201904 52555.44140625 7.14 -110.366577148438 3414.05200195312 0.46 -112.075988769531 35052.5234375 4.76 -112.112503051758 26669.7333984375 3.62 -112.67554473877 3376.37451171875 0.46 -113.071197509766 4852.32629394531 0.66 -118.086502075195 21080.421875 2.86 -120.065803527832 56865.564453125 7.72 -122.827262878418 3484.9326171875 0.47 -128.107093811035 220110.3671875 29.89 -128.354934692383 3170.56494140625 0.43 -129.102348327637 93544.12890625 12.7 -130.049980163574 13078.6883544922 1.78 -130.086334228516 207334.921875 28.16 -131.081161499023 3706.05786132812 0.5 -136.075912475586 3415.15625 0.46 -138.09105682373 10252.4157714844 1.39 -140.070541381836 5268.96630859375 0.72 -141.065902709961 4718.63427734375 0.64 -142.122779846191 7076.05712890625 0.96 -144.102104187012 3472.76672363281 0.47 -145.727447509766 2849.14697265625 0.39 -146.079727172852 3270.75537109375 0.44 -155.117156982422 16230.1065673828 2.2 -155.118110656738 19353.3371582031 2.63 -155.306137084961 2754.38598632812 0.37 -156.076416015625 4794.39697265625 0.65 -156.077651977539 3957.36669921875 0.54 -156.100448608398 3721.38208007812 0.51 -157.097118377686 25811.8729248047 3.51 -159.076553344727 9673.98974609375 1.31 -165.269470214844 2941.64770507812 0.4 -169.59992980957 2906.36572265625 0.39 -171.077926635742 3279.56762695312 0.45 -173.12837600708 736402.455566406 100 -175.107643127441 98712.125 13.4 -183.112533569336 5188.830078125 0.7 -185.092338562012 8837.73626708984 1.2 -185.542449951172 2855.73461914062 0.39 -185.871612548828 3396.39013671875 0.46 -187.072006225586 5646.04931640625 0.77 -187.144203186035 13531.6088867188 1.84 -189.085006713867 4207.75341796875 0.57 -196.677001953125 3836.27905273438 0.52 -201.12349319458 81805.4133300781 11.11 -201.141998291016 4870.205078125 0.66 -203.102951049805 40584.607421875 5.51 -206.069625854492 3313.53002929688 0.45 -206.911346435547 3781.48364257812 0.51 -207.097984313965 13394.4077148438 1.82 -212.083724975586 2866.78637695312 0.39 -219.133857727051 27836.3818359375 3.78 -221.113983154297 5093.689453125 0.69 -224.080978393555 4571.36254882812 0.62 -229.116897583008 2883.51318359375 0.39 -237.601058959961 2892.41748046875 0.39 -241.118682861328 6213.60546875 0.84 -258.145965576172 26688.8759765625 3.62 -259.127563476562 6199.59521484375 0.84 -259.129089355469 6648.86767578125 0.9 -263.309234619141 3296.20361328125 0.45 -265.652374267578 3211.76806640625 0.44 -276.698638916016 3204.525390625 0.44 -279.226867675781 3227.61767578125 0.44 -291.824340820312 2872.27758789062 0.39 -302.170928955078 15033.4965820312 2.04 -304.179077148438 2929.642578125 0.4 -307.448608398438 2918.53735351562 0.4 -320.157135009766 5962.02001953125 0.81 -342.055236816406 3642.53344726562 0.49 -343.174377441406 4363.37353515625 0.59 - -RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 78 PK$PEAK: m/z int. rel.int. 100.63224029541 2963.869140625 0.4 @@ -4200,34 +2101,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -106.13370513916 3051.279296875 31.77 -128.50553894043 3386.35693359375 35.26 -129.365707397461 3141.83325195312 32.72 -137.635299682617 2781.98217773438 28.97 -144.017776489258 2624.34545898438 27.33 -153.065856933594 2935.0458984375 30.56 -155.72932434082 2785.9228515625 29.01 -174.750671386719 2664.54467773438 27.75 -179.621505737305 2628.43286132812 27.37 -190.996322631836 6637.37841796875 69.12 -190.997634887695 3309.103515625 34.46 -211.282440185547 2709.78198242188 28.22 -212.091339111328 2775.75756835938 28.91 -222.567947387695 2769.4775390625 28.84 -256.982543945312 3841.45336914062 40 -305.012542724609 5284.28857421875 55.03 -323.039337158203 9602.89892578125 100 -344.520050048828 3327.75537109375 34.65 -348.558624267578 3066.99365234375 31.94 - -RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 106.13370513916 3051.279296875 31.77 @@ -4254,23 +2128,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 XCMS groupid (grpid): 429 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -110.071594238281 18136.025390625 100 -111.771446228027 2785.8037109375 15.36 -117.990272521973 2784.25244140625 15.35 -156.076690673828 14272.5439453125 78.7 -165.825180053711 2898.11499023438 15.98 -202.852157592773 3820.03295898438 21.06 -255.132080078125 4374.06005859375 24.12 -309.125244140625 6484.82861328125 35.76 - -RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 -AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 -XCMS groupid (grpid): 429 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071594238281 18136.025390625 100 @@ -4286,22 +2144,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -102.055431365967 27022.8269042969 42.2 -109.076393127441 4476.58837890625 6.99 -130.049758911133 24178.3735351562 37.76 -157.133674621582 64029.02734375 100 -201.086990356445 60467.7214355469 94.44 -219.097457885742 39047.7158203125 60.98 -233.113388061523 43867.30859375 68.51 - -RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 -AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 -XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.055431365967 27022.8269042969 42.2 @@ -4316,67 +2159,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 52 -PK$PEAK: m/z int. rel.int. -102.039459228516 3126.5771484375 1.3 -102.055393218994 28924.8486328125 12.03 -105.638916015625 2670.29809570312 1.11 -115.054626464844 5557.07958984375 2.31 -117.057487487793 6078.82861328125 2.53 -117.070014953613 3981.421875 1.66 -118.06526184082 3313.49340820312 1.38 -130.05005645752 4868.30004882812 2.03 -130.065113067627 102264.188537598 42.54 -130.162689208984 3056.7685546875 1.27 -132.071838378906 3012.13842773438 1.25 -132.0810546875 102457.63671875 42.63 -132.654556274414 3404.462890625 1.42 -134.146469116211 3342.78857421875 1.39 -142.065338134766 23379.9931640625 9.73 -142.121871948242 2997.10668945312 1.25 -144.080966949463 95771.9963989258 39.84 -146.03205871582 3363.439453125 1.4 -148.061050415039 5300.45068359375 2.21 -156.029846191406 3091.78295898438 1.29 -159.091701507568 240368.406982422 100 -160.075492858887 27109.7802734375 11.28 -160.094924926758 11488.8818359375 4.78 -161.097595214844 4805.8994140625 2 -170.059925079346 138106.479553223 57.46 -170.158843994141 3004.7626953125 1.25 -171.062759399414 3257.57153320312 1.36 -172.07551574707 4901.2236328125 2.04 -175.081741333008 3287.94970703125 1.37 -182.887130737305 3075.35620117188 1.28 -185.055725097656 4065.85803222656 1.69 -187.143844604492 3390.4921875 1.41 -188.070938110352 5657.86596679688 2.35 -194.829803466797 3063.95654296875 1.27 -200.221343994141 3180.76538085938 1.32 -211.62971496582 2979.23071289062 1.24 -237.655975341797 2828.33325195312 1.18 -237.822662353516 3933.26025390625 1.64 -243.971221923828 3058.2705078125 1.27 -267.561004638672 3180.29345703125 1.32 -271.107147216797 3924.17333984375 1.63 -275.105682373047 4434.3291015625 1.84 -278.594848632812 3003.77319335938 1.25 -290.107940673828 6866.68310546875 2.86 -292.225799560547 2910.02954101562 1.21 -299.102325439453 15749.515625 6.55 -317.112945556641 71396.86328125 29.7 -319.119873046875 3982.1943359375 1.66 -326.211242675781 3113.96240234375 1.3 -331.68310546875 3073.66259765625 1.28 -341.972106933594 3192.58032226562 1.33 -347.064605712891 3606.46557617188 1.5 - -RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 -AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 -XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 102.039459228516 3126.5771484375 1.3 @@ -4436,38 +2219,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 XCMS groupid (grpid): 451 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -109.028854370117 77211.3671875 100 -112.417579650879 2861.51879882812 3.71 -116.994819641113 14928.2919921875 19.33 -120.833572387695 2670.53662109375 3.46 -124.93717956543 4491.90380859375 5.82 -127.038955688477 18605.169921875 24.1 -140.010711669922 17025.10546875 22.05 -142.948211669922 6705.46044921875 8.68 -145.049789428711 6557.4921875 8.49 -162.45671081543 3080.2978515625 3.99 -163.060287475586 22311.455078125 28.9 -164.930374145508 42782.25390625 55.41 -173.020812988281 63736.734375 82.55 -178.944793701172 22036.150390625 28.54 -215.009567260742 14709.431640625 19.05 -218.967132568359 51529.28515625 66.74 -236.957992553711 29484.544921875 38.19 -244.980163574219 4468.62158203125 5.79 -261.036590576172 47865.4765625 61.99 -273.154998779297 3246.16064453125 4.2 -276.924835205078 5296.65771484375 6.86 -316.950531005859 7445.36279296875 9.64 -335.071899414062 3603.01391601562 4.67 - -RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 -AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 -XCMS groupid (grpid): 451 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 109.028854370117 77211.3671875 100 @@ -4498,55 +2250,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 40 -PK$PEAK: m/z int. rel.int. -101.07145690918 42013.8671875 15.33 -102.055435180664 13601.3348388672 4.96 -106.050281524658 80382.76171875 29.33 -119.081886291504 20982.5908203125 7.66 -120.065902709961 36710.8544921875 13.39 -129.066047668457 38798.3251953125 14.16 -129.102546691895 8172.5771484375 2.98 -130.05001449585 32116.1342773438 11.72 -131.117923736572 58518.6560058594 21.35 -133.06086730957 9769.66430664062 3.56 -136.06169128418 84242.04296875 30.74 -138.091270446777 17284.3686523438 6.31 -142.123107910156 4127.76293945312 1.51 -147.076286315918 21140.9025878906 7.71 -154.049865722656 16886.4985351562 6.16 -155.117904663086 11958.1408691406 4.36 -157.061103820801 11410.8273925781 4.16 -169.133476257324 36649.73828125 13.37 -171.075836181641 15973.2768554688 5.83 -173.128398895264 19281.6587524414 7.03 -183.112934112549 24968.0172119141 9.11 -187.144176483154 35368.5026855469 12.9 -195.076560974121 4683.19836425781 1.71 -196.144481658936 274085.2265625 100 -197.128223419189 174569.551269531 63.69 -199.071220397949 22197.138671875 8.1 -200.05534362793 19542.0102539062 7.13 -200.139255523682 19403.5975341797 7.08 -211.107872009277 25114.0581054688 9.16 -214.154949188232 99234.4387207031 36.21 -216.097702026367 79466.4448242188 28.99 -217.081867218018 48405.6391601562 17.66 -224.139167785645 42035.3784179688 15.34 -225.123352050781 27503.9404296875 10.03 -228.134410858154 7447.71801757812 2.72 -230.113746643066 16533.8125 6.03 -234.108367919922 22634.8635253906 8.26 -242.150058746338 21764.7761230469 7.94 -329.181488037109 11274.7761230469 4.11 -347.136184692383 4085.76953125 1.49 - -RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 -AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 -XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 101.07145690918 42013.8671875 15.33 @@ -4594,37 +2298,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. -102.055809020996 3488.69775390625 0.63 -105.000898361206 16336.8388671875 2.95 -105.978281021118 15852.0971679688 2.87 -114.001266479492 4553.93688964844 0.82 -117.996013641357 6775.927734375 1.23 -120.081104278564 13023.3732910156 2.35 -122.027236938477 553120.8125 100 -130.050018310547 86552.171875 15.65 -131.993957519531 7682.41979980469 1.39 -153.065776824951 20146.9638671875 3.64 -155.081321716309 13938.3671875 2.52 -159.021842956543 3775.62109375 0.68 -177.999046325684 83820.31640625 15.15 -181.060913085938 10014.1801757812 1.81 -185.037879943848 58502.39453125 10.58 -195.025619506836 160501.0390625 29.02 -199.071537017822 26622.7993164062 4.81 -205.994037628174 13038.1251220703 2.36 -223.020523071289 75684.09375 13.68 -231.043304443359 212588.828125 38.43 -289.03076171875 21141.5427246094 3.82 -335.036277770996 7863.31567382812 1.42 - -RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 -AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 -XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055809020996 3488.69775390625 0.63 @@ -4654,100 +2328,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 513 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 85 -PK$PEAK: m/z int. rel.int. -100.039588928223 12111.5087890625 4.67 -107.049629211426 4299.3486328125 1.66 -110.023170471191 3329.40161132812 1.28 -113.107704162598 4920.34716796875 1.9 -116.034530639648 7970.45849609375 3.07 -116.070457458496 3458.05126953125 1.33 -116.985847473145 13577.693359375 5.23 -119.073257446289 52893.6640625 20.38 -130.049957275391 20132.3671875 7.76 -133.060897827148 144405.171875 55.65 -134.060043334961 17994.07421875 6.93 -134.981506347656 5619.01708984375 2.17 -135.068466186523 23966.64453125 9.24 -138.09162902832 13969.5419921875 5.38 -141.102188110352 37979.31640625 14.64 -143.118011474609 7567.67626953125 2.92 -147.076568603516 19166.4921875 7.39 -155.117233276367 6305.6201171875 2.43 -156.102005004883 36974.96875 14.25 -158.013305664062 4057.98681640625 1.56 -165.070190429688 5099.9306640625 1.97 -171.112991333008 4143.97216796875 1.6 -173.092239379883 15757.16796875 6.07 -179.085739135742 7024.31640625 2.71 -181.064788818359 5268.21240234375 2.03 -181.101837158203 5614.2802734375 2.16 -183.080139160156 12282.3447265625 4.73 -183.113555908203 29961.744140625 11.55 -184.096923828125 12666.150390625 4.88 -187.075881958008 4133.361328125 1.59 -187.142852783203 3805.51293945312 1.47 -188.072265625 11006.3916015625 4.24 -189.04345703125 4672.9296875 1.8 -191.085342407227 22742.767578125 8.76 -194.072357177734 13341.189453125 5.14 -195.080490112305 19792.763671875 7.63 -201.123229980469 259482.203125 100 -207.079467773438 39465.890625 15.21 -209.096343994141 56589.96875 21.81 -210.067993164062 4406.3505859375 1.7 -211.075164794922 20023.044921875 7.72 -213.090377807617 18122.58984375 6.98 -215.072402954102 3484.60229492188 1.34 -219.079452514648 26361.6953125 10.16 -221.060852050781 4412.328125 1.7 -222.067459106445 3540.63134765625 1.36 -223.074951171875 7758.408203125 2.99 -224.080169677734 7972.9208984375 3.07 -225.090362548828 25800.498046875 9.94 -229.083251953125 3768.3662109375 1.45 -229.118225097656 12735.6953125 4.91 -230.070190429688 5364.15283203125 2.07 -235.075057983398 126146.1484375 48.61 -237.090667724609 160906.78125 62.01 -239.069213867188 14495.7060546875 5.59 -240.101486206055 4774.25439453125 1.84 -241.085800170898 46825.71484375 18.05 -242.118072509766 7847.2568359375 3.02 -248.07975769043 6978.37646484375 2.69 -248.124008178711 5452.91552734375 2.1 -252.101409912109 75927.4921875 29.26 -253.086029052734 26955.53515625 10.39 -254.117233276367 172187.140625 66.36 -256.095886230469 16094.89453125 6.2 -256.129821777344 3579.3505859375 1.38 -257.084869384766 6229.66748046875 2.4 -263.070037841797 17579.080078125 6.77 -265.084991455078 22661.712890625 8.73 -269.128082275391 117529.4765625 45.29 -270.111968994141 75451.5546875 29.08 -271.095458984375 6631.2734375 2.56 -280.097412109375 8217.4287109375 3.17 -281.081176757812 37312.8984375 14.38 -281.109832763672 5784.72265625 2.23 -283.096374511719 65701.3984375 25.32 -298.107055664062 90345.890625 34.82 -299.091491699219 8044.08203125 3.1 -300.122497558594 13494.9658203125 5.2 -315.133636474609 233480.109375 89.98 -316.117401123047 35712.87890625 13.76 -319.153411865234 5623.4189453125 2.17 -327.087799072266 5716.10888671875 2.2 -343.513671875 4175.29833984375 1.61 -344.113220214844 18831.517578125 7.26 -361.139190673828 34313.515625 13.22 - -RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 -XCMS groupid (grpid): 513 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 100.039588928223 12111.5087890625 4.67 @@ -4840,43 +2421,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 28 -PK$PEAK: m/z int. rel.int. -101.071460723877 22447.7890625 9.82 -102.055389404297 124352.671875 54.37 -102.202476501465 3083.99609375 1.35 -112.222114562988 3042.80590820312 1.33 -116.071235656738 6828.22705078125 2.99 -120.06575012207 122754.9296875 53.68 -130.049751281738 29039.6904296875 12.7 -140.07054901123 11533.4318847656 5.04 -142.122718811035 10574.3703613281 4.62 -143.118179321289 3994.87170410156 1.75 -148.060852050781 4624.80590820312 2.02 -152.107116699219 3751.466796875 1.64 -154.849838256836 3004.14819335938 1.31 -169.06022644043 4621.54443359375 2.02 -170.118118286133 7709.37158203125 3.37 -185.092147827148 11393.6999511719 4.98 -187.144096374512 105053.1640625 45.94 -197.129096984863 10520.5854492188 4.6 -202.127166748047 4503.88134765625 1.97 -213.086868286133 78922.734375 34.51 -215.138969421387 228697.65625 100 -231.097595214844 136025.984375 59.48 -231.119110107422 6252.3779296875 2.73 -231.143371582031 3239.9208984375 1.42 -238.79475402832 3672.62524414062 1.61 -242.328903198242 3181.13891601562 1.39 -243.1337890625 47365.04296875 20.71 -249.107627868652 8284.73291015625 3.62 - -RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 101.071460723877 22447.7890625 9.82 @@ -4912,35 +2457,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. -100.313407897949 6955.587890625 2.25 -103.620452880859 5906.43359375 1.91 -119.049404144287 67519.607421875 21.83 -120.495223999023 7355.00341796875 2.38 -123.0442237854 108176.8671875 34.98 -124.589881896973 6751.685546875 2.18 -136.075706481934 309278.046875 100 -147.044059753418 50436.212890625 16.31 -152.85009765625 7171.017578125 2.32 -160.325393676758 6112.95458984375 1.98 -165.054527282715 239925.640625 77.58 -182.081161499023 135656.0546875 43.86 -215.139312744141 8024.45361328125 2.59 -216.112907409668 12928.3149414062 4.18 -216.143112182617 8893.7724609375 2.88 -246.316207885742 5869.61962890625 1.9 -253.381652832031 6271.06396484375 2.03 -351.907806396484 7833.08203125 2.53 -353.493469238281 6891.98046875 2.23 -362.615264892578 7317.9599609375 2.37 - -RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 -AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 -XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 100.313407897949 6955.587890625 2.25 @@ -4968,20 +2485,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 XCMS groupid (grpid): 537 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -113.532424926758 3462.68896484375 100 -117.139762878418 3111.56518554688 89.86 -141.411041259766 2775.10424804688 80.14 -159.579620361328 2853.40112304688 82.4 -165.934677124023 2729.99926757812 78.84 - -RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 -AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 -XCMS groupid (grpid): 537 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.532424926758 3462.68896484375 100 @@ -4994,38 +2498,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -101.071403503418 12982.2459716797 22.05 -102.055458068848 19944.7926025391 33.88 -116.034637451172 3510.90710449219 5.96 -129.066040039062 10699.6577148438 18.18 -129.102325439453 13277.869140625 22.56 -130.049957275391 58865.9428710938 100 -130.086296081543 5697.1201171875 9.68 -133.060848236084 14135.4111328125 24.01 -134.044826507568 12062.333984375 20.49 -138.091274261475 4080.06127929688 6.93 -141.102306365967 11987.3245849609 20.36 -147.076362609863 49614.8515625 84.28 -148.060459136963 4352.32922363281 7.39 -155.117980957031 10163.3474121094 17.27 -183.11319732666 11204.8664550781 19.03 -187.107566833496 30181.8891601562 51.27 -196.144451141357 15253.4743652344 25.91 -197.128623962402 19183.3891601562 32.59 -200.139324188232 15710.8400878906 26.69 -201.123405456543 35459.3984375 60.24 -215.139488220215 23211.8754882812 39.43 -229.118267059326 6735.91967773438 11.44 -244.092918395996 9322.70654296875 15.84 - -RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 -AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 -XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071403503418 12982.2459716797 22.05 @@ -5056,44 +2529,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 29 -PK$PEAK: m/z int. rel.int. -102.766708374023 3929.609375 7.5 -117.806762695312 3366.19604492188 6.43 -118.686012268066 3622.3388671875 6.91 -123.743171691895 3217.89379882812 6.14 -125.071136474609 12022.4211425781 22.95 -128.317962646484 2899.56469726562 5.53 -136.075866699219 23457.38671875 44.78 -142.836349487305 3245.5166015625 6.2 -147.454162597656 3399.47290039062 6.49 -151.377349853516 3015.4287109375 5.76 -155.045272827148 3647.17114257812 6.96 -165.054244995117 5754.60986328125 10.98 -167.081008911133 6179.26220703125 11.8 -167.082138061523 5944.7177734375 11.35 -175.066543579102 3524.22631835938 6.73 -182.081329345703 4438.41357421875 8.47 -185.092002868652 52388.046875 100 -196.059860229492 4624.06640625 8.83 -196.061447143555 4606.38916015625 8.79 -211.785034179688 3312.98022460938 6.32 -213.086883544922 6513.75048828125 12.43 -243.112808227539 6943.72216796875 13.25 -243.903228759766 3231.54345703125 6.17 -279.134262084961 20368.2421875 38.88 -317.111999511719 7535.61669921875 14.38 -317.114227294922 13560.7890625 25.89 -359.123138427734 5193.3125 9.91 -359.126098632812 3799.70556640625 7.25 -394.346771240234 3509.42309570312 6.7 - -RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 -AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 -XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 102.766708374023 3929.609375 7.5 @@ -5130,61 +2566,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 46 -PK$PEAK: m/z int. rel.int. -100.988891601562 43947.080078125 1.04 -101.309761047363 3056.51245117188 0.07 -108.061096191406 3763.66381835938 0.09 -109.599235534668 2997.06420898438 0.07 -116.995037078857 111392.933898926 2.63 -123.777450561523 8107.2958984375 0.19 -124.999862670898 51841.46484375 1.22 -136.999862670898 251506.359375 5.93 -140.010749816895 95939.6484375 2.26 -140.450241088867 8842.6044921875 0.21 -140.528503417969 8499.00390625 0.2 -141.789901733398 3405.86743164062 0.08 -155.010334014893 4240725.03125 100 -156.013954162598 17596.9311523438 0.41 -157.014739990234 87486.65625 2.06 -159.085784912109 3452.07983398438 0.08 -169.349212646484 3243.4013671875 0.08 -173.020824432373 353005.354003906 8.32 -173.036026000977 18195.396484375 0.43 -173.584411621094 3040.2529296875 0.07 -175.025650024414 10171.7297363281 0.24 -178.950508117676 33158.3759765625 0.78 -193.485229492188 3269.10034179688 0.08 -195.501876831055 7862.93017578125 0.19 -196.037071228027 49913.736328125 1.18 -201.402801513672 7493.45556640625 0.18 -211.036575317383 265732.752563477 6.27 -213.039443969727 4484.9384765625 0.11 -213.640502929688 9425.62890625 0.22 -216.965675354004 142565.0078125 3.36 -222.872299194336 7800.2646484375 0.18 -229.047023773193 386616.955200195 9.12 -229.070068359375 19001.33984375 0.45 -231.051681518555 5354.7197265625 0.13 -234.976566314697 479061.331665039 11.3 -236.981048583984 5037.50830078125 0.12 -247.057487487793 131127.1796875 3.09 -254.277374267578 4000.4482421875 0.09 -257.992340087891 16358.1513671875 0.39 -291.002975463867 203816.6875 4.81 -309.013046264648 24559.9672851562 0.58 -311.400085449219 10430.2568359375 0.25 -364.542114257812 7702.04541015625 0.18 -373.381866455078 3680.00122070312 0.09 -376.881713867188 8704.376953125 0.21 -404.745391845703 7731.3017578125 0.18 - -RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 -XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 100.988891601562 43947.080078125 1.04 @@ -5238,27 +2620,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -136.051010131836 4214.84375 1.59 -136.061767578125 170576.3046875 64.29 -137.045783996582 265340.859375 100 -149.350723266602 2960.25122070312 1.12 -152.028915405273 3706.61962890625 1.4 -155.559341430664 3138.55590820312 1.18 -176.857574462891 3244.943359375 1.22 -191.558868408203 3635.75805664062 1.37 -207.745498657227 2866.4462890625 1.08 -215.409362792969 3903.9443359375 1.47 -254.295944213867 4236.8359375 1.6 -305.455352783203 3670.34033203125 1.38 - -RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 -XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 136.051010131836 4214.84375 1.59 @@ -5278,46 +2640,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 625 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 31 -PK$PEAK: m/z int. rel.int. -102.055419921875 29241.109375 5.9 -104.053215026855 36839.7578125 7.44 -109.02864074707 18452.52734375 3.72 -111.270988464355 3561.50805664062 0.72 -116.052536010742 3233.939453125 0.65 -116.070777893066 13699.947265625 2.77 -126.055152893066 96099.703125 19.4 -127.451728820801 3604.42553710938 0.73 -130.050262451172 4331.92431640625 0.87 -132.102096557617 40127.29296875 8.1 -138.054977416992 495429.3125 100 -143.08235168457 5169.75390625 1.04 -144.0654296875 110722.25 22.35 -144.076126098633 5807.7001953125 1.17 -159.075912475586 12614.484375 2.55 -161.074722290039 4780.4208984375 0.96 -163.027908325195 3617.16259765625 0.73 -168.065414428711 104829.1171875 21.16 -171.076583862305 7918.15283203125 1.6 -173.12809753418 6250.19384765625 1.26 -179.168167114258 3541.37573242188 0.71 -186.075805664062 92374.96875 18.65 -187.071105957031 19836.36328125 4 -189.06901550293 20552.5390625 4.15 -189.086181640625 6041.65234375 1.22 -201.086990356445 23055.71875 4.65 -270.140502929688 3485.42749023438 0.7 -276.108459472656 36373.86328125 7.34 -293.534423828125 3759.82836914062 0.76 -302.942840576172 3783.8955078125 0.76 -344.885498046875 3337.09936523438 0.67 - -RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 -AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 -XCMS groupid (grpid): 625 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 29241.109375 5.9 @@ -5356,26 +2679,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 641 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -101.072120666504 3460.662109375 2.89 -130.050003051758 23700.412109375 19.76 -143.118316650391 6467.0634765625 5.39 -147.076400756836 57435.73046875 47.89 -171.114654541016 3607.89379882812 3.01 -187.107620239258 12488.6435546875 10.41 -212.347091674805 2953.01245117188 2.46 -227.102462768555 13762.5078125 11.47 -244.129257202148 119940.1875 100 -291.886047363281 3740.046875 3.12 -299.767974853516 4064.77465820312 3.39 - -RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 -AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 -XCMS groupid (grpid): 641 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.072120666504 3460.662109375 2.89 @@ -5394,65 +2698,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 651 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 50 -PK$PEAK: m/z int. rel.int. -101.071632385254 21183.01171875 8.79 -110.024345397949 4356.50732421875 1.81 -115.050491333008 95092.8828125 39.44 -115.058029174805 5113.0302734375 2.12 -125.035163879395 3798.44970703125 1.58 -128.03466796875 7057.6240234375 2.93 -129.066192626953 14344.888671875 5.95 -132.076797485352 241117.15625 100 -136.039596557617 19952.20703125 8.27 -138.091293334961 7483.42236328125 3.1 -139.050628662109 14222.2255859375 5.9 -139.131530761719 3395.9853515625 1.41 -153.06575012207 6803.0126953125 2.82 -156.076614379883 6305.38037109375 2.62 -164.034301757812 8484.1953125 3.52 -167.044952392578 8397.5390625 3.48 -170.983276367188 3608.68090820312 1.5 -181.060546875 27577.30859375 11.44 -182.129257202148 23290.46875 9.66 -183.112838745117 27057.6171875 11.22 -183.282043457031 3755.23095703125 1.56 -184.071365356445 23913.513671875 9.92 -185.092208862305 13970.9443359375 5.79 -198.087966918945 5590.96142578125 2.32 -201.086441040039 5095.77099609375 2.11 -209.055572509766 59876.9453125 24.83 -211.107772827148 12975.3623046875 5.38 -213.087799072266 5400.66064453125 2.24 -215.114074707031 5145.68017578125 2.13 -220.108795166016 14700.2373046875 6.1 -221.093078613281 4728.6259765625 1.96 -226.082061767578 96564.5859375 40.05 -226.604354858398 3716.79638671875 1.54 -237.134994506836 4390.27392578125 1.82 -238.118011474609 13940.3623046875 5.78 -243.108535766602 103141.328125 42.78 -263.102355957031 24783.052734375 10.28 -266.114227294922 19456.26953125 8.07 -279.144805908203 32799.67578125 13.6 -280.128326416016 29510.955078125 12.24 -283.140472412109 6341.9501953125 2.63 -285.156372070312 5746.60009765625 2.38 -303.174591064453 3790.90161132812 1.57 -304.180053710938 17383.96875 7.21 -308.125305175781 15675.556640625 6.5 -324.118499755859 8504.177734375 3.53 -325.152770996094 6104.4619140625 2.53 -342.175933837891 6313.189453125 2.62 -372.336669921875 3619.55493164062 1.5 -382.172210693359 4940.5458984375 2.05 - -RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 -AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 -XCMS groupid (grpid): 651 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 101.071632385254 21183.01171875 8.79 @@ -5510,34 +2756,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -102.055618286133 3558.69995117188 16.65 -120.080558776855 4530.3798828125 21.19 -120.081420898438 3910.62768554688 18.29 -132.102210998535 3878.61560058594 18.14 -139.996002197266 3161.169921875 14.79 -152.552886962891 3656.74609375 17.1 -164.107551574707 5284.36694335938 24.72 -169.504211425781 3314.57250976562 15.5 -174.759521484375 3360.31762695312 15.72 -230.140182495117 3358.00244140625 15.71 -241.255187988281 3994.02172851562 18.68 -243.135665893555 3991.35827636719 18.67 -244.20588684082 3930.2548828125 18.38 -267.45654296875 4267.03759765625 19.96 -339.154739379883 21379.2734375 100 -387.176788330078 4423.681640625 20.69 -404.268035888672 3815.27880859375 17.85 -438.548736572266 3631.70874023438 16.99 -442.898986816406 3885.36962890625 18.17 - -RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 -AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 -XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055618286133 3558.69995117188 16.65 @@ -5564,40 +2783,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 664 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -101.071411132812 46732.83203125 5.16 -102.055374145508 88983.625 9.83 -103.054443359375 24983.80859375 2.76 -105.530052185059 3419.52978515625 0.38 -110.183616638184 3628.88647460938 0.4 -120.081016540527 905217.25 100 -129.066268920898 31941.962890625 3.53 -130.049987792969 396376.3125 43.79 -131.049407958984 5914.91162109375 0.65 -147.076416015625 280807.375 31.02 -172.265274047852 3955.26342773438 0.44 -186.091079711914 48435.109375 5.35 -195.076812744141 14915.5986328125 1.65 -204.101287841797 5574.19091796875 0.62 -206.006805419922 3512.30712890625 0.39 -213.086929321289 7143.0380859375 0.79 -223.071517944336 24099.07421875 2.66 -231.111724853516 4500.54296875 0.5 -240.097366333008 25176.005859375 2.78 -241.081497192383 67114.1484375 7.41 -249.123306274414 153377.234375 16.94 -258.108184814453 74684.1171875 8.25 -276.116180419922 4201.1201171875 0.46 -277.118377685547 22414.9140625 2.48 -410.809265136719 3803.65478515625 0.42 - -RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 664 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071411132812 46732.83203125 5.16 @@ -5630,73 +2816,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 58 -PK$PEAK: m/z int. rel.int. -100.022125244141 4625.44140625 0.65 -100.719017028809 3763.74951171875 0.53 -107.576271057129 4735.4990234375 0.67 -109.076524734497 20480.990234375 2.88 -110.071723937988 14743.712890625 2.07 -110.401245117188 3418.24340820312 0.48 -112.021869659424 79995.734375 11.25 -113.366981506348 3165.77563476562 0.45 -114.024883270264 11422.1201171875 1.61 -114.037574768066 11824.7127685547 1.66 -115.541198730469 3385.00244140625 0.48 -121.469749450684 3152.97924804688 0.44 -122.071641921997 6516.54113769531 0.92 -126.233474731445 3327.49194335938 0.47 -126.549896240234 3256.05395507812 0.46 -127.032583236694 471138.859375 66.29 -128.040386199951 710760.3125 100 -129.048183441162 57302.4111328125 8.06 -129.066558837891 4622.013671875 0.65 -131.77490234375 3932.56909179688 0.55 -136.077072143555 5147.11962890625 0.72 -136.087074279785 21517.296875 3.03 -137.094879150391 32409.6010742188 4.56 -138.102600097656 28306.8862304688 3.98 -139.032386779785 77151.568359375 10.85 -140.118263244629 5251.27661132812 0.74 -140.147064208984 3347.60473632812 0.47 -141.048042297363 143646.43359375 20.21 -142.019592285156 3923.31298828125 0.55 -145.079452514648 3976.85620117188 0.56 -155.081253051758 34531.5834960938 4.86 -155.081878662109 42803.56640625 6.02 -156.059150695801 3940.05224609375 0.55 -158.311553955078 3326.94677734375 0.47 -160.029987335205 27621.7407226562 3.89 -160.364395141602 3934.6845703125 0.55 -164.081844329834 6884.97021484375 0.97 -167.027667999268 9330.1650390625 1.31 -168.059448242188 6491.17895507812 0.91 -169.067504882812 5221.84265136719 0.73 -170.07458114624 154369.56640625 21.72 -182.092395782471 375700.375 52.86 -184.108131408691 22535.6166992188 3.17 -185.037769317627 83031.794921875 11.68 -192.237030029297 4258.80029296875 0.6 -200.7451171875 3717.48681640625 0.52 -208.914321899414 3762.73291015625 0.53 -212.58805847168 3808.69091796875 0.54 -214.06413269043 40119.607421875 5.64 -215.071594238281 30723.140625 4.32 -215.072902679443 19633.1513671875 2.76 -216.080024719238 240310.37890625 33.81 -217.347595214844 4307.0146484375 0.61 -220.97737121582 4221.736328125 0.59 -328.149810791016 4235.30517578125 0.6 -429.137390136719 48311.54296875 6.8 -429.18994140625 6761.64990234375 0.95 -443.335296630859 3914.4736328125 0.55 - -RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 -AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 -XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 100.022125244141 4625.44140625 0.65 @@ -5762,25 +2882,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 699 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -114.550689697266 3498.04321289062 3.12 -126.055046081543 4136.9013671875 3.69 -198.05632019043 3261.10668945312 2.91 -211.105438232422 20831.2734375 18.6 -238.933578491211 3566.369140625 3.18 -308.157409667969 49625.7265625 44.32 -308.725555419922 3355.22119140625 3 -391.194641113281 36035.12109375 32.18 -419.187896728516 22114.62890625 19.75 -436.216918945312 111983.46875 100 - -RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 -AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 -XCMS groupid (grpid): 699 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 114.550689697266 3498.04321289062 3.12 @@ -5798,36 +2900,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -101.581962585449 3264.87109375 10.2 -116.071166992188 3482.65063476562 10.88 -132.101989746094 22861.818359375 71.43 -140.506622314453 3661.59790039062 11.44 -147.764419555664 3555.626953125 11.11 -166.32194519043 3513.9169921875 10.98 -173.128684997559 15047.4008789062 47.02 -190.630355834961 3462.4130859375 10.82 -219.13419342041 18938.3564453125 59.17 -223.021774291992 3237.18212890625 10.11 -237.121078491211 10533.7990722656 32.91 -241.07926940918 10459.0668945312 32.68 -272.117065429688 3352.75439453125 10.48 -272.986541748047 3474.1796875 10.86 -298.806793212891 3269.32861328125 10.21 -319.409149169922 3631.1552734375 11.35 -328.813140869141 3904.8525390625 12.2 -338.132110595703 21197.6826171875 66.23 -434.605041503906 3691.54809570312 11.53 -437.200073242188 32005.328125 100 -437.202575683594 31969.298828125 99.89 - -RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 -AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 -XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.581962585449 3264.87109375 10.2 @@ -5856,24 +2929,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -102.97029876709 3784.47021484375 8.69 -104.049896240234 3122.90185546875 7.17 -116.335182189941 3076.12817382812 7.07 -116.576026916504 2942.82885742188 6.76 -173.128524780273 11933.6540527344 27.41 -183.460662841797 3233.1337890625 7.43 -242.185913085938 4649.87841796875 10.68 -431.172515869141 3883.38818359375 8.92 -452.189651489258 43539.763671875 100 - -RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 -AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 -XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 8.69 @@ -5890,25 +2946,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -108.938446044922 3487.57153320312 0.24 -110.10814666748 3973.40063476562 0.28 -112.037200927734 64088.408203125 4.45 -143.304336547852 4037.703125 0.28 -150.591278076172 5008.4482421875 0.35 -153.052314758301 41625.958984375 2.89 -194.078971862793 5477.90405273438 0.38 -224.089454650879 63665.341796875 4.42 -242.099769592285 1441747.6875 100 -483.839416503906 4609.6552734375 0.32 - -RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 -AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 -XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 108.938446044922 3487.57153320312 0.24 @@ -5926,48 +2964,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 XCMS groupid (grpid): 759 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 33 -PK$PEAK: m/z int. rel.int. -102.055290222168 25408.091796875 7.69 -114.073616027832 4833.80419921875 1.46 -115.087074279785 4629.81689453125 1.4 -116.070701599121 7154.1357421875 2.16 -118.086708068848 16256.9169921875 4.92 -120.065902709961 45274.0078125 13.7 -127.086898803711 6351.52294921875 1.92 -129.102325439453 330451.9375 100 -130.050109863281 20902.541015625 6.33 -139.086563110352 4282.58251953125 1.3 -141.065887451172 19794.552734375 5.99 -143.081634521484 4180.470703125 1.27 -145.060836791992 12183.693359375 3.69 -155.082183837891 6239.6240234375 1.89 -155.117782592773 16064.8671875 4.86 -157.097106933594 126526.3125 38.29 -159.076431274414 88771.7109375 26.86 -169.824691772461 3394.9814453125 1.03 -173.09196472168 47060.4453125 14.24 -175.107482910156 14841.31640625 4.49 -183.076766967773 6105.44970703125 1.85 -183.113021850586 14382.08203125 4.35 -187.071426391602 43003.76171875 13.01 -187.107849121094 41273.53125 12.49 -191.102890014648 6334.61572265625 1.92 -215.102142333984 27825.716796875 8.42 -252.097564697266 4154.2255859375 1.26 -262.139984130859 4305.97509765625 1.3 -270.107604980469 18771.7109375 5.68 -272.124145507812 107939.2109375 32.66 -274.102722167969 5811.99951171875 1.76 -288.119079589844 46286.41015625 14.01 -359.028900146484 14643.9267578125 4.43 - -RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 -AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 -XCMS groupid (grpid): 759 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 102.055290222168 25408.091796875 7.69 @@ -6008,50 +3005,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 35 -PK$PEAK: m/z int. rel.int. -102.055366516113 21051.8110351562 10.42 -102.06177520752 3275.78784179688 1.62 -103.278198242188 3364.96044921875 1.67 -103.568260192871 3338.787109375 1.65 -109.02855682373 5442.65234375 2.69 -112.885681152344 3330.005859375 1.65 -116.070863723755 19604.572265625 9.7 -117.074157714844 4382.4052734375 2.17 -126.054988861084 42696.5297851562 21.13 -127.058540344238 15406.0958251953 7.63 -130.050010681152 17191.7501220703 8.51 -131.052932739258 3582.9775390625 1.77 -138.054950714111 202033.9140625 100 -139.058448791504 100415.36328125 49.7 -144.065536499023 52288.6015625 25.88 -145.068897247314 22610.4614257812 11.19 -148.060371398926 65520.4560546875 32.43 -149.063915252686 19582.2504882812 9.69 -164.992126464844 3413.22827148438 1.69 -168.065673828125 34472.0927734375 17.06 -169.069103240967 22984.6337890625 11.38 -186.076126098633 28176.646484375 13.95 -187.079540252686 18965.4482421875 9.39 -199.405822753906 3979.18115234375 1.97 -218.489898681641 3360.4560546875 1.66 -241.122634887695 3873.60595703125 1.92 -259.666381835938 4058.85961914062 2.01 -267.132629394531 3835.806640625 1.9 -276.075790405273 5173.6982421875 2.56 -292.791442871094 3937.0400390625 1.95 -301.13948059082 13626.3889160156 6.74 -302.142250061035 25419.3266601562 12.58 -360.640808105469 4196.35400390625 2.08 -396.660095214844 3955.03051757812 1.96 -480.125091552734 3905.12133789062 1.93 - -RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 -XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 102.055366516113 21051.8110351562 10.42 @@ -6094,22 +3048,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -103.690208435059 5716.66162109375 0.05 -112.050846099854 11784687 100 -174.621200561523 5244.80419921875 0.04 -200.266555786133 5990.37744140625 0.05 -244.092681884766 114135.3828125 0.97 -294.906677246094 6473.75732421875 0.05 -448.8837890625 6051.86181640625 0.05 - -RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 -XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 103.690208435059 5716.66162109375 0.05 @@ -6124,58 +3063,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 43 -PK$PEAK: m/z int. rel.int. -101.02392578125 4665.49853515625 0.46 -102.055374145508 147275.96875 14.46 -102.392883300781 3496.21337890625 0.34 -108.04434967041 4591.63720703125 0.45 -108.044906616211 7338.142578125 0.72 -109.028678894043 35977.96484375 3.53 -110.060516357422 4515.4990234375 0.44 -112.050483703613 5202.08544921875 0.51 -114.055294036865 8047.6591796875 0.79 -116.070938110352 148026.921875 14.53 -126.055130004883 383223.53125 37.62 -127.039051055908 19638.7255859375 1.93 -130.049903869629 124625.0859375 12.23 -131.064346313477 4367.2939453125 0.43 -133.538024902344 3557.1923828125 0.35 -134.355972290039 4310.93603515625 0.42 -136.169921875 4170.79638671875 0.41 -138.054985046387 1018626.90625 100 -140.379119873047 4150.32763671875 0.41 -144.054061889648 6955.7412109375 0.68 -144.065574645996 275421.6875 27.04 -148.060394287109 523997.53125 51.44 -150.054046630859 3918.6318359375 0.38 -168.051147460938 6748.05224609375 0.66 -168.065574645996 174448.5546875 17.13 -186.076110839844 123347.046875 12.11 -197.289779663086 4408.47607421875 0.43 -219.097625732422 8514.79125976562 0.84 -230.102722167969 7866.95288085938 0.77 -239.558517456055 4159.935546875 0.41 -258.096481323242 12516.89453125 1.23 -285.323272705078 4496.87939453125 0.44 -291.116821289062 6737.97021484375 0.66 -291.118927001953 8675.626953125 0.85 -301.107269287109 5462.4970703125 0.54 -301.139266967773 89015.59375 8.74 -302.220367431641 3734.84155273438 0.37 -319.864624023438 4290.947265625 0.42 -329.133895874023 12967.8857421875 1.27 -332.25048828125 4750.3056640625 0.47 -342.581665039062 3982.03881835938 0.39 -376.824645996094 3809.353515625 0.37 -426.685913085938 4104.65283203125 0.4 - -RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 -AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 -XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 101.02392578125 4665.49853515625 0.46 @@ -6226,60 +3114,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 45 -PK$PEAK: m/z int. rel.int. -101.778099060059 3795.03295898438 0.42 -106.049766540527 6611.89404296875 0.74 -109.610725402832 3484.1552734375 0.39 -110.071098327637 19380.7294921875 2.16 -113.020816802979 9337.1875 1.04 -126.054611206055 5812.5556640625 0.65 -127.031745910645 4190.18701171875 0.47 -136.075546264648 26832.8837890625 2.99 -137.078796386719 9176.759765625 1.02 -138.054496765137 22557.607421875 2.51 -148.036193847656 6227.35693359375 0.69 -159.81298828125 3442.19995117188 0.38 -167.347625732422 4180.2548828125 0.47 -170.04133605957 5330.70458984375 0.59 -180.837631225586 3948.50952148438 0.44 -184.057907104492 8015.86474609375 0.89 -186.075622558594 4476.88330078125 0.5 -188.469665527344 3955.94091796875 0.44 -195.686859130859 3936.31909179688 0.44 -200.988327026367 3759.4541015625 0.42 -208.058097839355 58436.056640625 6.5 -210.997604370117 4414.2978515625 0.49 -214.955703735352 4026.87036132812 0.45 -226.046966552734 7511.52294921875 0.84 -226.068435668945 146951.8125 16.35 -236.147369384766 6149.79077148438 0.68 -241.538787841797 4289.0048828125 0.48 -244.78190612793 4454.5654296875 0.5 -276.721008300781 3612.77392578125 0.4 -279.0947265625 24795.88671875 2.76 -296.157531738281 4649.9521484375 0.52 -297.103424072266 4021.5634765625 0.45 -298.089447021484 615103.03125 68.43 -308.5830078125 4018.92358398438 0.45 -311.841857910156 3540.38208007812 0.39 -313.098754882812 4193.3427734375 0.47 -323.121139526367 466568.765625 51.91 -351.116027832031 196796 21.89 -368.141418457031 7687.5947265625 0.86 -368.143646240234 8117.44580078125 0.9 -369.124267578125 5257.81591796875 0.58 -369.126586914062 886075.9375 98.58 -452.164505004883 53825.01953125 5.99 -480.157821655273 18973.7768554688 2.11 -498.169242858887 898832.592529297 100 - -RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 -XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 101.778099060059 3795.03295898438 0.42 @@ -6332,7 +3167,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.034912109375 5403.05908203125 0.28 @@ -6345,20 +3180,3 @@ 231.170310974121 77430.171875 3.99 473.909973144531 4030.2705078125 0.21 -RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA -MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 -AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 -XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -110.034912109375 5403.05908203125 0.28 -118.086486816406 5748.27075195312 0.3 -119.035583496094 4770.26611328125 0.25 -137.045799255371 1940576.6875 100 -143.80290222168 3752.88916015625 0.19 -185.164245605469 6015.66552734375 0.31 -188.177719116211 3627.47534179688 0.19 -231.170310974121 77430.171875 3.99 -473.909973144531 4030.2705078125 0.21 -
--- a/test-data/createMSP_output_av_intra.msp Fri May 24 09:06:56 2019 -0400 +++ b/test-data/createMSP_output_av_intra.msp Tue Jun 04 10:42:27 2019 -0400 @@ -2,16 +2,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. -112.050888061523 440629.6875 100 - -RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 -XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 112.050888061523 440629.6875 100 @@ -20,17 +11,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -112.050880432129 565117.25 100 -126.53768157959 2499.31469726562 0.44 - -RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 -XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050880432129 565117.25 100 @@ -40,16 +21,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. -113.034782409668 13262784 100 - -RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 113.034782409668 13262784 100 @@ -58,17 +30,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -112.999992370605 67035.0703125 0.84 -113.034805297852 7964904.5 100 - -RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.999992370605 67035.0703125 0.84 @@ -78,18 +40,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -116.016784667969 5682.14404296875 3.8 -116.070899963379 149471.265625 100 -116.10725402832 6152.61499023438 4.12 - -RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 -XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016784667969 5682.14404296875 3.8 @@ -100,18 +51,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -116.016510009766 3662.43212890625 2.21 -116.070892333984 165623.640625 100 -116.107261657715 6898.55065917969 4.17 - -RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 -XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016510009766 3662.43212890625 2.21 @@ -122,16 +62,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. -132.102035522461 273406.25 100 - -RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 -AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 -XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102035522461 273406.25 100 @@ -140,16 +71,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. -132.102035522461 402822.6875 100 - -RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 -AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 -XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102035522461 402822.6875 100 @@ -158,27 +80,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -104.860054016113 30638.400390625 0.18 -110.028198242188 67928.296875 0.4 -110.035266876221 733295.444335938 4.35 -110.559509277344 33952.66015625 0.2 -112.050758361816 37811.4998779297 0.22 -119.035530090332 552159.596679688 3.28 -127.993309020996 1960.09631347656 0.01 -128.045852661133 75962.28125 0.45 -136.124038696289 2269.25805664062 0.01 -137.045845031738 16858602.5 100 -138.030548095703 43127.65234375 0.26 -154.112442016602 2006.76232910156 0.01 - -RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 -XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 104.860054016113 30638.400390625 0.18 @@ -198,24 +100,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -109.06566619873 2550.77392578125 0.04 -110.035278320312 290341.673828125 4.45 -112.050743103027 12029.1610107422 0.18 -119.020355224609 16488.48828125 0.25 -119.035415649414 200743.407226562 3.08 -128.04508972168 18434.0234375 0.28 -137.04581451416 6519742.5 100 -138.029312133789 2125.6455078125 0.03 -159.283874511719 2343.61376953125 0.04 - -RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 -XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 109.06566619873 2550.77392578125 0.04 @@ -232,18 +117,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -110.060348510742 36283.7578125 6.69 -110.072189331055 8668.18530273438 1.6 -138.054916381836 542459.3125 100 - -RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 -XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 110.060348510742 36283.7578125 6.69 @@ -254,17 +128,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -110.060356140137 32966.80859375 8.97 -138.054885864258 367633.15625 100 - -RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 -XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 110.060356140137 32966.80859375 8.97 @@ -274,22 +138,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -110.035133361816 4197.11962890625 1.03 -111.032066345215 2933.20043945312 0.72 -111.03865814209 19436.671875 4.75 -120.031585693359 3442.69409179688 0.84 -120.038940429688 10890.13671875 2.66 -131.267166137695 2650.74243164062 0.65 -138.049896240234 408864.25 100 - -RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 -XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.035133361816 4197.11962890625 1.03 @@ -304,20 +153,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -111.032066345215 4279.24560546875 0.77 -111.038848876953 24677.09765625 4.42 -120.038902282715 18950.03125 3.39 -137.396865844727 3584.59228515625 0.64 -138.05012512207 558628.8125 100 - -RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 -XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 111.032066345215 4279.24560546875 0.77 @@ -330,19 +166,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -108.959754943848 2408.8056640625 0.09 -114.089195251465 280537.40625 10.59 -140.068115234375 2649786.75 100 -143.032638549805 2735.88037109375 0.1 - -RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 108.959754943848 2408.8056640625 0.09 @@ -354,17 +178,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -114.089164733887 856653.625 10.81 -140.068130493164 7923872 100 - -RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 114.089164733887 856653.625 10.81 @@ -374,29 +188,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -100.021820068359 11993.6435546875 1 -101.070411682129 2306.69653320312 0.19 -102.055847167969 2466.92114257812 0.21 -108.055770874023 9930.2236328125 0.83 -118.065433502197 12587.3408203125 1.05 -125.844314575195 2225.98388671875 0.19 -128.070991516113 7382.12426757812 0.62 -130.04956817627 23307.3033447266 1.95 -130.086532592773 3415.60205078125 0.29 -146.028610229492 10309.349609375 0.86 -146.059936523438 9525.1728515625 0.8 -146.117546081543 1193844 100 -147.075866699219 2905.49487304688 0.24 -150.785629272461 2500.5302734375 0.21 - -RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.021820068359 11993.6435546875 1 @@ -418,27 +210,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -100.021903991699 25367.83984375 0.29 -108.055786132812 12792.4772949219 0.15 -112.465751647949 20960.951171875 0.24 -114.566963195801 2266.10009765625 0.03 -115.129852294922 2413.13818359375 0.03 -118.06534576416 21870.080078125 0.25 -128.070281982422 32862.80078125 0.37 -130.049789428711 2536.23486328125 0.03 -144.766357421875 23252.271484375 0.27 -146.028137207031 3722.75390625 0.04 -146.059906005859 12109.3056640625 0.14 -146.117530822754 8768827.90625 100 - -RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 100.021903991699 25367.83984375 0.29 @@ -458,31 +230,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -101.071262359619 3886.935546875 0.12 -102.047164916992 3041.80541992188 0.09 -102.05525970459 4850.5537109375 0.15 -103.048835754395 5009.00244140625 0.15 -103.054618835449 213717.8203125 6.4 -119.049327850342 3338372.375 100 -120.011581420898 2644.65014648438 0.08 -123.77320098877 3188.40380859375 0.1 -129.069915771484 3654.64453125 0.11 -130.049987792969 62174.435546875 1.86 -130.086250305176 102116.14453125 3.06 -131.550384521484 3396.27563476562 0.1 -136.545654296875 2581.0390625 0.08 -147.043960571289 965761.59375 28.93 -147.112770080566 13741.1342773438 0.41 -160.075386047363 7738.67065429688 0.23 - -RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 101.071262359619 3886.935546875 0.12 @@ -506,34 +254,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -101.071437835693 3147.69982910156 0.1 -102.055274963379 3918.08203125 0.12 -103.054634094238 204152.4375 6.38 -112.236755371094 2519.7568359375 0.08 -119.049350738525 3199771.75 100 -120.011337280273 3365.046875 0.11 -124.979553222656 2343.61987304688 0.07 -126.545722961426 2381.10522460938 0.07 -129.070236206055 3304.68249511719 0.1 -129.10237121582 3090.92822265625 0.1 -130.05004119873 72739.57421875 2.27 -130.076995849609 5364.62841796875 0.17 -130.086288452148 88327.84375 2.76 -147.043998718262 881235.84375 27.54 -147.079299926758 12881.609375 0.4 -147.080383300781 14796.041015625 0.46 -147.112525939941 5690.29125976562 0.18 -152.669158935547 2885.892578125 0.09 -160.076179504395 3540.6630859375 0.11 - -RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.071437835693 3147.69982910156 0.1 @@ -560,30 +281,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -102.001251220703 418360.65625 27.27 -102.037628173828 26940.125 1.76 -102.055305480957 31787.623046875 2.07 -102.902954101562 2297.19018554688 0.15 -103.082748413086 2655.95483398438 0.17 -120.011619567871 1534089.125 100 -122.01634979248 2559.43994140625 0.17 -130.050140380859 17183.017578125 1.12 -130.085998535156 4824.86083984375 0.31 -131.052658081055 3329.10791015625 0.22 -131.089935302734 3828.04296875 0.25 -133.019241333008 31002.017578125 2.02 -134.02668762207 3603.13940429688 0.23 -148.042633056641 1333085.75 86.9 -160.701766967773 2493.13793945312 0.16 - -RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 102.001251220703 418360.65625 27.27 @@ -606,27 +304,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -102.00122833252 571447.9375 28.8 -102.037757873535 37633.34765625 1.9 -102.055305480957 19940.044921875 1.01 -120.011611938477 1984001.875 100 -130.050033569336 15060.462890625 0.76 -130.086196899414 5560.50439453125 0.28 -131.053466796875 4939.97802734375 0.25 -131.089218139648 4804.13818359375 0.24 -133.019287109375 34545.609375 1.74 -134.027465820312 5199.03125 0.26 -148.042617797852 1724357.375 86.91 -157.48600769043 2885.98486328125 0.15 - -RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.00122833252 571447.9375 28.8 @@ -646,37 +324,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. -104.016586303711 38437.609375 1.57 -109.031661987305 21351.47265625 0.87 -111.011131286621 2452703.75 100 -112.343109130859 2894.3193359375 0.12 -113.015518188477 4849.234375 0.2 -115.005714416504 3792.97241210938 0.15 -116.98600769043 54908.22265625 2.24 -120.011344909668 270582.1875 11.03 -121.015243530273 3457.28002929688 0.14 -121.028663635254 77434.7109375 3.16 -121.038375854492 5408.986328125 0.22 -125.026588439941 18016.30859375 0.73 -129.021530151367 75003.7578125 3.06 -131.049423217773 11337.5048828125 0.46 -132.047546386719 5366.337890625 0.22 -134.02685546875 160140.59375 6.53 -134.996459960938 50629.9765625 2.06 -140.00178527832 6121.4052734375 0.25 -149.026306152344 1669850.25 68.08 -152.037475585938 25918.962890625 1.06 -153.007186889648 12562.2216796875 0.51 -158.012786865234 17251.59375 0.7 - -RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 -AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 -XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.016586303711 38437.609375 1.57 @@ -706,37 +354,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. -104.0166015625 32986.94921875 1.39 -109.032051086426 26353.259765625 1.11 -110.097152709961 2624.76928710938 0.11 -111.011177062988 2377988.25 100 -113.015480041504 5828.708984375 0.25 -116.986236572266 54954.22265625 2.31 -120.01139831543 238866.125 10.04 -121.015419006348 4123.71875 0.17 -121.028648376465 78656.65625 3.31 -121.03840637207 5238.35595703125 0.22 -121.065780639648 3160.08813476562 0.13 -125.026496887207 18683.44921875 0.79 -129.021499633789 78875.828125 3.32 -131.049285888672 3986.47094726562 0.17 -134.026901245117 148034.796875 6.23 -134.996490478516 57903.265625 2.43 -136.622482299805 2669.64990234375 0.11 -140.001846313477 5695.8232421875 0.24 -149.026336669922 1653409.625 69.53 -152.037338256836 21732.1015625 0.91 -153.007202148438 10810.724609375 0.45 -158.012619018555 19154.71875 0.81 - -RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 -AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 -XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.0166015625 32986.94921875 1.39 @@ -766,32 +384,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -101.579109191895 20766.212890625 0.29 -102.055431365967 2102817.74414062 29.74 -103.99649810791 3555.7119140625 0.05 -104.053279876709 7070166.28125 100 -105.000991821289 131116.5625 1.85 -105.037223815918 266003.90625 3.76 -122.007637023926 16069.3701171875 0.23 -122.059936523438 4208.95556640625 0.06 -133.031852722168 4773374.58984375 67.51 -143.242492675781 2529.74877929688 0.04 -150.026901245117 18927.78125 0.27 -150.038436889648 53040.2255859375 0.75 -150.058174133301 855957.834960938 12.11 -150.09162902832 3476.15454101562 0.05 -150.112930297852 3834.1953125 0.05 -150.127395629883 4024.62670898438 0.06 -155.097625732422 22783.2734375 0.32 - -RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.579109191895 20766.212890625 0.29 @@ -816,33 +409,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 18 -PK$PEAK: m/z int. rel.int. -102.055393218994 2337654.50390625 28.72 -103.997314453125 2148.16162109375 0.03 -104.053230285645 8140050.40625 100 -105.000915527344 196574.15625 2.41 -105.03719329834 273244.0625 3.36 -106.336433410645 2694.6591796875 0.03 -115.794555664062 2042.23522949219 0.03 -117.98902130127 2109.99584960938 0.03 -122.007164001465 12221.623046875 0.15 -124.446136474609 1894.35131835938 0.02 -133.031875610352 5445343.41015625 66.9 -137.41633605957 30549.828125 0.38 -150.027542114258 16453.501953125 0.2 -150.038208007812 13264.7509765625 0.16 -150.058059692383 994071.249511719 12.21 -150.090744018555 4340.6669921875 0.05 -150.112060546875 5071.3125 0.06 -150.128646850586 2830.20849609375 0.03 - -RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 102.055393218994 2337654.50390625 28.72 @@ -868,46 +435,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 31 -PK$PEAK: m/z int. rel.int. -100.120269775391 2219.037109375 0.05 -107.085754394531 12394.3017578125 0.28 -108.01936340332 17292.517578125 0.39 -108.443885803223 2329.408203125 0.05 -109.10099029541 3362.6435546875 0.08 -110.035255432129 1259099.125 28.25 -111.044418334961 11947.40625 0.27 -111.080368041992 2874.97290039062 0.06 -113.00806427002 19917.9453125 0.45 -114.882606506348 2383.2900390625 0.05 -115.012451171875 20400.2109375 0.46 -116.986083984375 5402.39453125 0.12 -121.812217712402 11519.919921875 0.26 -125.071716308594 3712.6376953125 0.08 -128.045692443848 235775.19140625 5.29 -134.996383666992 5005.0556640625 0.11 -135.030319213867 41715.8624267578 0.94 -135.080642700195 3373.82641601562 0.08 -135.117233276367 3593.927734375 0.08 -135.805206298828 11823.5634765625 0.27 -136.014190673828 2004125.546875 44.96 -137.058334350586 2331.7724609375 0.05 -140.413299560547 2165.29467773438 0.05 -146.555084228516 2194.45166015625 0.05 -148.740234375 2312.7158203125 0.05 -153.040710449219 4457245.875 100 -153.090744018555 15144.04296875 0.34 -153.127243041992 12641.9697265625 0.28 -154.024688720703 1908936.8125 42.83 -158.011642456055 3504.88745117188 0.08 -168.04069519043 26535.353515625 0.6 - -RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 100.120269775391 2219.037109375 0.05 @@ -946,27 +474,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -107.08570098877 6882.98583984375 0.3 -108.01944732666 4910.62548828125 0.22 -110.035224914551 821798 36.3 -116.986141204834 8859.70532226562 0.39 -125.060371398926 3947.40478515625 0.17 -128.04557800293 186179.359375 8.22 -134.996376037598 11100.2182617188 0.49 -135.030151367188 10761.2744140625 0.48 -136.01416015625 548141.125 24.21 -153.04069519043 2264089.75 100 -153.127418518066 11725.7854003906 0.52 -154.024642944336 1115687.625 49.28 - -RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 107.08570098877 6882.98583984375 0.3 @@ -986,22 +494,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -110.071613311768 231401.40625 50.67 -111.068412780762 74264.7734375 16.26 -111.074989318848 456690.28125 100 -130.062957763672 212641.395141602 46.56 -139.111877441406 3248.52099609375 0.71 -157.080718994141 81711.703125 17.89 -157.097686767578 8786.46240234375 1.92 - -RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 -XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.071613311768 231401.40625 50.67 @@ -1016,21 +509,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -110.071636199951 235131.21875 47.69 -111.068435668945 76372.7890625 15.49 -111.075004577637 493008.875 100 -121.10139465332 2579.52172851562 0.52 -139.086585998535 11337.1794433594 2.3 -157.080718994141 79274.4609375 16.08 - -RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 -XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 110.071636199951 235131.21875 47.69 @@ -1044,26 +523,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -102.091850280762 34783.19921875 10.7 -107.244758605957 2121.91967773438 0.65 -110.07160949707 3791.80151367188 1.17 -112.087249755859 158544.46875 48.75 -113.071388244629 4898.7001953125 1.51 -115.08674621582 2881.50634765625 0.89 -116.07105255127 45644.90234375 14.04 -141.065841674805 12014.9599609375 3.69 -158.092422485352 325199.53125 100 -158.153823852539 69871.78125 21.49 -159.077056884766 3031.5615234375 0.93 - -RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.091850280762 34783.19921875 10.7 @@ -1082,28 +542,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -102.091728210449 38012.30078125 14 -110.071365356445 5420.17724609375 2 -112.079177856445 4014.5673828125 1.48 -112.087257385254 113204.078125 41.71 -116.070816040039 34744.171875 12.8 -131.929992675781 2230.50756835938 0.82 -141.065704345703 4895.40673828125 1.8 -154.506774902344 2119.57861328125 0.78 -158.092391967773 271429.09375 100 -158.154037475586 81701.859375 30.1 -158.583435058594 2426.4375 0.89 -159.076904296875 3193.85131835938 1.18 -159.090621948242 2369.67138671875 0.87 - -RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 102.091728210449 38012.30078125 14 @@ -1124,18 +563,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -113.554153442383 2184.888671875 0.2 -164.930191040039 1087757.25 100 -165.09033203125 2780.28442382812 0.26 - -RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 -AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 -XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 113.554153442383 2184.888671875 0.2 @@ -1146,17 +574,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -140.266235351562 2726.23486328125 0.26 -164.930282592773 1068471.625 100 - -RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 -AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 -XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 140.266235351562 2726.23486328125 0.26 @@ -1166,36 +584,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -103.047622680664 7486.65576171875 0.25 -103.054714202881 125062.22265625 4.19 -105.044769287109 26794.7265625 0.9 -107.049537658691 6146.01904296875 0.21 -109.065135955811 90303.703125 3.02 -110.195671081543 2245.8408203125 0.08 -112.572219848633 2393.64599609375 0.08 -119.049381256104 1338917.828125 44.84 -119.961051940918 2566.78955078125 0.09 -120.056350708008 3493.94995117188 0.12 -120.808494567871 3175.38256835938 0.11 -121.065071105957 72480.0131835938 2.43 -123.044235229492 2986295.25 100 -135.623550415039 2902.09716796875 0.1 -137.049652099609 5130.408203125 0.17 -137.059593200684 62643.9838867188 2.1 -137.0966796875 2327.9169921875 0.08 -147.043991088867 568027.22265625 19.02 -164.070602416992 15849.2646484375 0.53 -165.054588317871 150700.666015625 5.05 -165.091033935547 3725.4970703125 0.12 - -RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 103.047622680664 7486.65576171875 0.25 @@ -1224,31 +613,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -100.539291381836 3935.75927734375 0.04 -103.054618835449 417247.46875 4.08 -105.044906616211 40683.4765625 0.4 -107.049537658691 10046.58203125 0.1 -109.065093994141 317792.625 3.11 -118.064872741699 5888.3603515625 0.06 -119.049331665039 4706528.5 46.06 -120.057350158691 6141.52197265625 0.06 -121.064956665039 244430.125 2.39 -123.044151306152 10217871 100 -137.0595703125 230678.90625 2.26 -137.070190429688 8523.322265625 0.08 -147.043930053711 1982656.25 19.4 -160.074890136719 7089.93896484375 0.07 -164.070022583008 30664.130859375 0.3 -165.054534912109 567130.625 5.55 - -RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.539291381836 3935.75927734375 0.04 @@ -1272,23 +637,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -107.060668945312 13947.8642578125 0.27 -109.076377868652 875055.4375 16.84 -124.087074279785 5196432 100 -125.07105255127 98465.453125 1.89 -126.102600097656 31464.376953125 0.61 -153.064628601074 7258.8037109375 0.14 -153.075119018555 9385.91162109375 0.18 -170.092407226562 1208969.5 23.27 - -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 -XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 107.060668945312 13947.8642578125 0.27 @@ -1304,23 +653,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -107.060707092285 15373.5869140625 0.26 -109.07633972168 978256.6875 16.52 -124.087051391602 5920406.5 100 -125.071044921875 102709.859375 1.73 -126.1025390625 21559.130859375 0.36 -152.082084655762 6166.54272460938 0.1 -153.065475463867 16002.173828125 0.27 -170.092330932617 1292886.25 21.84 - -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 -XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 107.060707092285 15373.5869140625 0.26 @@ -1336,23 +669,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -105.042701721191 18699.494140625 1.23 -132.053298950195 6451.77587890625 0.42 -133.037292480469 317993.375 20.91 -134.069046020508 18599.423828125 1.22 -139.946014404297 3551.38818359375 0.23 -160.047637939453 14908.2802734375 0.98 -161.032012939453 5340.20654296875 0.35 -178.058624267578 1521016.25 100 - -RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 -AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 -XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 105.042701721191 18699.494140625 1.23 @@ -1368,23 +685,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -105.042724609375 14917.9775390625 0.99 -119.994201660156 3506.71118164062 0.23 -133.037322998047 331483.9375 22.1 -134.069076538086 17777.802734375 1.19 -160.048583984375 23262.9453125 1.55 -161.032791137695 5786.8955078125 0.39 -178.058654785156 1500183.125 100 -182.990447998047 3695.43188476562 0.25 - -RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 -AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 -XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 105.042724609375 14917.9775390625 0.99 @@ -1400,27 +701,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -103.054737091064 89136.0625 1.38 -107.049491882324 74543.10546875 1.15 -109.065074920654 71908.650390625 1.11 -118.065311431885 85867.380859375 1.33 -119.049350738525 2806263.375 43.36 -121.064926147461 103105.48046875 1.59 -123.044208526611 3910435.375 60.42 -136.075576782227 6472187.5 100 -137.059684753418 38162.0966796875 0.59 -147.043930053711 1345759.5625 20.79 -165.054565429688 2610728.125 40.34 -182.081016540527 250897.15625 3.88 - -RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054737091064 89136.0625 1.38 @@ -1440,27 +721,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -103.054626464844 137720.703125 2.02 -107.049423217773 96081.14453125 1.41 -109.065078735352 102238.60546875 1.5 -118.065242767334 114341.31640625 1.68 -119.049385070801 2422319.75 35.56 -121.064929962158 137223.59765625 2.01 -123.044235229492 5523662.125 81.08 -136.075714111328 6812675 100 -137.059692382812 70678.93359375 1.04 -147.043983459473 1979512.625 29.06 -165.054588317871 3915205.25 57.47 -182.081062316895 362055.0546875 5.31 - -RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054626464844 137720.703125 2.02 @@ -1480,26 +741,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -115.086784362793 8240.8359375 2.82 -116.070785522461 66374.9765625 22.72 -118.086532592773 292157.0625 100 -130.086364746094 7183.04931640625 2.46 -143.118041992188 74548.171875 25.52 -144.112991333008 34779.625 11.9 -158.09309387207 4647.126953125 1.59 -172.108306884766 6683.4912109375 2.29 -183.845306396484 3709.67822265625 1.27 -189.123382568359 82376.6484375 28.2 -189.135848999023 52375.484375 17.93 - -RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 -AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 -XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 115.086784362793 8240.8359375 2.82 @@ -1518,29 +760,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -115.08699798584 16498.677734375 14.45 -116.070922851562 114139.1640625 100 -118.086608886719 16398.6328125 14.37 -129.102462768555 14589.509765625 12.78 -130.086517333984 25180.728515625 22.06 -133.097732543945 11934.60546875 10.46 -143.117904663086 10899.03515625 9.55 -144.113189697266 43067.1015625 37.73 -158.092788696289 16470.595703125 14.43 -172.108413696289 12440.703125 10.9 -189.122100830078 29789.7734375 26.1 -189.136917114258 98533.8515625 86.33 -189.159866333008 3757.07299804688 3.29 -207.453216552734 2729.31713867188 2.39 - -RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 -AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 -XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 115.08699798584 16498.677734375 14.45 @@ -1562,26 +782,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -102.055397033691 6061.30029296875 0.19 -111.853385925293 4386.8701171875 0.14 -115.874839782715 4441.072265625 0.14 -116.986557006836 4422.6650390625 0.14 -120.003273010254 7490.83056640625 0.23 -120.065788269043 36437.609375 1.13 -130.024032592773 6415.89990234375 0.2 -133.80451965332 5088.212890625 0.16 -173.029708862305 610622 18.98 -191.040267944336 3217774.75 100 -191.076446533203 999525 31.06 - -RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 -AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 -XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055397033691 6061.30029296875 0.19 @@ -1600,24 +801,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 134 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -102.055397033691 3442.68041992188 4.92 -104.053359985352 70038.1953125 100 -133.031921386719 29066.0625 41.5 -144.065444946289 54286.5 77.51 -146.063888549805 4671.99365234375 6.67 -150.05842590332 24492.08984375 34.97 -171.473907470703 2700.43920898438 3.86 -181.562118530273 2402.322265625 3.43 -193.007995605469 2239.99389648438 3.2 - -RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 -AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 -XCMS groupid (grpid): 134 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 3442.68041992188 4.92 @@ -1634,18 +818,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -103.315864562988 2078.95581054688 54.54 -158.081451416016 3618.328125 94.92 -194.032531738281 3812.11279296875 100 - -RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 -AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 -XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 103.315864562988 2078.95581054688 54.54 @@ -1656,20 +829,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -125.504974365234 2372.77172851562 68.39 -141.887588500977 2384.751953125 68.73 -146.027267456055 2972.51196289062 85.68 -158.080490112305 2836.72119140625 81.76 -194.032562255859 3469.51000976562 100 - -RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 -AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 -XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 125.504974365234 2372.77172851562 68.39 @@ -1682,28 +842,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -117.042617797852 6342.0810546875 0.31 -117.987678527832 68211.828125 3.37 -127.032531738281 20582.015625 1.02 -132.053359985352 35976.1640625 1.77 -140.995040893555 30093.7421875 1.48 -142.598937988281 2839.74487304688 0.14 -146.361755371094 2998.41796875 0.15 -154.035003662109 13444.572265625 0.66 -155.018844604492 3944.63305664062 0.19 -182.029312133789 6210.8779296875 0.31 -183.013916015625 4510.1396484375 0.22 -200.040573120117 2027070.25 100 -207.421112060547 3210.24487304688 0.16 - -RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 117.042617797852 6342.0810546875 0.31 @@ -1724,27 +863,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -112.010238647461 2995.43188476562 0.14 -117.042633056641 5056.5439453125 0.24 -117.987663269043 71179.4375 3.38 -123.095741271973 2928.32397460938 0.14 -127.032501220703 4841.11767578125 0.23 -132.053314208984 40222.88671875 1.91 -140.045013427734 2847.90087890625 0.14 -140.994918823242 43853.734375 2.08 -154.035140991211 12319.0732421875 0.58 -182.029663085938 4039.810546875 0.19 -183.013336181641 3542.32104492188 0.17 -200.040573120117 2105842.25 100 - -RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 @@ -1764,33 +883,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 18 -PK$PEAK: m/z int. rel.int. -116.071155548096 20653.5434570312 5.02 -119.019195556641 2770.42236328125 0.67 -125.07137298584 5385.11376953125 1.31 -130.085556030273 6449.21875 1.57 -132.101974487305 411630.5 100 -138.387115478516 2774.31958007812 0.67 -140.106964111328 22111.2734375 5.37 -157.133964538574 51208.9997558594 12.44 -158.128875732422 15111.2236328125 3.67 -161.096771240234 6781.66259765625 1.65 -170.445693969727 5899.7978515625 1.43 -185.7109375 6658.5439453125 1.62 -203.111068725586 10820.138671875 2.63 -203.120208740234 7331.47412109375 1.78 -203.138000488281 101691.2578125 24.7 -203.139312744141 47779.91796875 11.61 -203.152862548828 19752.5390625 4.8 -204.817932128906 6029.38134765625 1.46 - -RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 -AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 -XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 116.071155548096 20653.5434570312 5.02 @@ -1816,20 +909,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -116.07096862793 14099.0009765625 6.95 -132.102005004883 202760.515625 100 -157.133499145508 13804.431640625 6.81 -161.095993041992 10988.53515625 5.42 -203.152351379395 9337.64099121094 4.61 - -RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 -AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 -XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 116.07096862793 14099.0009765625 6.95 @@ -1842,25 +922,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -103.039367675781 4378.82373046875 0.71 -116.070835113525 52000.734375 8.43 -117.074249267578 73425.046875 11.9 -126.054992675781 54120.14453125 8.77 -138.054794311523 57503.59765625 9.32 -144.065551757812 16610.201171875 2.69 -144.101837158203 81904.890625 13.28 -145.049530029297 242301.34375 39.28 -162.07600402832 4448.66784667969 0.72 -204.122970581055 616905.6875 100 - -RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 -XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.039367675781 4378.82373046875 0.71 @@ -1878,39 +940,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 24 -PK$PEAK: m/z int. rel.int. -101.024070739746 2549.65844726562 0.05 -103.039604187012 44728.91015625 0.93 -103.384941101074 28550.306640625 0.6 -109.028610229492 9569.9111328125 0.2 -110.023971557617 2709.85107421875 0.06 -113.250282287598 26210.8046875 0.55 -117.074279785156 42779.11328125 0.89 -124.08716583252 16795.25390625 0.35 -125.880447387695 2691.83837890625 0.06 -126.055160522461 86498.7734375 1.8 -127.039108276367 3200.34375 0.07 -129.07829284668 98631.4765625 2.06 -138.054977416992 177051.46875 3.69 -144.065414428711 56831.3046875 1.19 -144.090408325195 25124.802734375 0.52 -144.101791381836 690809.51953125 14.41 -145.037979125977 4413.583984375 0.09 -145.04948425293 2107272.54296875 43.97 -145.060363769531 5262.61083984375 0.11 -168.065170288086 16167.7177734375 0.34 -173.963897705078 26845.693359375 0.56 -186.075775146484 5275.0185546875 0.11 -186.56770324707 2513.05346679688 0.05 -204.122985839844 4792410.6953125 100 - -RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 -XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 101.024070739746 2549.65844726562 0.05 @@ -1942,34 +972,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 XCMS groupid (grpid): 158 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -102.055213928223 14664.9248046875 10.68 -104.992233276367 2625.12451171875 1.91 -120.00316619873 3167.53002929688 2.31 -120.065727233887 39810.953125 28.98 -125.714157104492 2278.95581054688 1.66 -125.770439147949 2413.32568359375 1.76 -130.049896240234 9405.2138671875 6.85 -145.133407592773 2169.822265625 1.58 -146.981994628906 18833.076171875 13.71 -147.985076904297 12737.52734375 9.27 -149.018768310547 3681.16088867188 2.68 -169.94026184082 2372.8515625 1.73 -177.024551391602 9060.5927734375 6.6 -189.087188720703 11364.271484375 8.27 -207.014282226562 137352.125 100 -207.034118652344 5699.5263671875 4.15 -207.052230834961 15843.6455078125 11.54 -207.098617553711 2919.48852539062 2.13 -207.174377441406 3961.92211914062 2.88 - -RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 -AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 -XCMS groupid (grpid): 158 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055213928223 14664.9248046875 10.68 @@ -1996,29 +999,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 XCMS groupid (grpid): 172 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -100.022003173828 18210.814453125 0.48 -112.021865844727 105520.359375 2.8 -112.029098510742 4534.3564453125 0.12 -127.032608032227 3771385.25 100 -129.048873901367 9994.1298828125 0.26 -137.094848632812 40517.13671875 1.07 -139.032440185547 14027.0390625 0.37 -141.000549316406 32761.166015625 0.87 -141.048263549805 10484.16796875 0.28 -158.02702331543 16497.7265625 0.44 -170.074661254883 55442.0390625 1.47 -197.064270019531 5371.8564453125 0.14 -197.093124389648 3679.029296875 0.1 -214.064468383789 307880.84375 8.16 - -RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 -AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 -XCMS groupid (grpid): 172 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.022003173828 18210.814453125 0.48 @@ -2040,17 +1021,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -159.066215515137 3238.22875976562 37.5 -218.138641357422 8636.0166015625 100 - -RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 -AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 -XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 159.066215515137 3238.22875976562 37.5 @@ -2060,17 +1031,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -129.054916381836 3304.31335449219 22.97 -218.138702392578 14387.341796875 100 - -RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 -AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 -XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 129.054916381836 3304.31335449219 22.97 @@ -2080,32 +1041,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -117.065925598145 4331.37890625 0.21 -119.085418701172 4587.7412109375 0.23 -121.101333618164 5698.80517578125 0.28 -126.091384887695 16064.4111328125 0.79 -128.107162475586 102154.1328125 5.05 -132.101928710938 2022611.75 100 -133.101196289062 5687.90185546875 0.28 -155.117919921875 24920.931640625 1.23 -161.132385253906 6279.27978515625 0.31 -172.096343994141 31113.580078125 1.54 -173.128372192383 895054.375 44.25 -180.904510498047 3674.49365234375 0.18 -201.123245239258 130626.78125 6.46 -202.754135131836 3789.76586914062 0.19 -203.142944335938 95550.71875 4.72 -219.133941650391 199327.734375 9.85 -219.174087524414 297299.6875 14.7 - -RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 117.065925598145 4331.37890625 0.21 @@ -2130,32 +1066,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -105.063270568848 4203.001953125 0.18 -110.096893310547 4522.54443359375 0.19 -112.11270904541 5338.60205078125 0.23 -116.986259460449 5649.759765625 0.24 -117.06591796875 4515.78662109375 0.19 -126.091438293457 20249.6015625 0.86 -128.107208251953 120659.59375 5.12 -132.101974487305 2357033.25 100 -133.10124206543 5141.18505859375 0.22 -155.117614746094 24253.45703125 1.03 -172.097229003906 28655.04296875 1.22 -173.128463745117 1074516.375 45.59 -201.123107910156 142628.015625 6.05 -203.142913818359 105523.640625 4.48 -219.134048461914 212437.609375 9.01 -219.174209594727 327119.375 13.88 -222.249847412109 3721.74389648438 0.16 - -RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 105.063270568848 4203.001953125 0.18 @@ -2180,52 +1091,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 37 -PK$PEAK: m/z int. rel.int. -109.063865661621 3976.69848632812 0.09 -110.071586608887 4306134.625 100 -111.055419921875 13536.3588867188 0.31 -112.087211608887 31349.716796875 0.73 -114.961769104004 4038.513671875 0.09 -116.070880889893 101813.242431641 2.36 -120.884796142578 3409.80908203125 0.08 -122.071449279785 621572.703125 14.43 -124.086822509766 5438.34350585938 0.13 -128.031753540039 50135.078125 1.16 -134.071258544922 4929.89697265625 0.11 -136.087051391602 30083.8427734375 0.7 -138.06615447998 42256.64453125 0.98 -146.071067810059 72860.27734375 1.69 -148.086685180664 7030.39697265625 0.16 -150.785430908203 5283.994140625 0.12 -152.081825256348 210087.75 4.88 -156.076751708984 1795464.875 41.7 -159.049118041992 4586.6982421875 0.11 -163.965179443359 4605.9501953125 0.11 -164.081802368164 558786.484375 12.98 -166.097290039062 5532.03466796875 0.13 -180.076728820801 166122.7578125 3.86 -181.1083984375 386895.203125 8.98 -182.090789794922 6439.70166015625 0.15 -185.092193603516 23619.828125 0.55 -185.227569580078 5673.0751953125 0.13 -192.076904296875 94410.91015625 2.19 -198.087135314941 52485.2265625 1.22 -198.869476318359 3270.02294921875 0.08 -209.103057861328 75399.5703125 1.75 -209.10546875 52783.671875 1.23 -210.087188720703 759868.3125 17.65 -224.923370361328 3780.64306640625 0.09 -227.097503662109 23334.078125 0.54 -227.113647460938 218042 5.06 -227.117202758789 104483.0078125 2.43 - -RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 -XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 109.063865661621 3976.69848632812 0.09 @@ -2270,54 +1136,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 39 -PK$PEAK: m/z int. rel.int. -109.063323974609 4221.65771484375 0.09 -110.071586608887 4907007.625 100 -111.055290222168 20111.91796875 0.41 -112.08727645874 31863.1630859375 0.65 -116.062522888184 5434.8310546875 0.11 -116.070919036865 115828.205078125 2.36 -122.071472167969 714507.40625 14.56 -124.086753845215 4588.31640625 0.09 -128.032089233398 74231.078125 1.51 -136.086883544922 42053.5888671875 0.86 -138.06615447998 44104.2685546875 0.9 -139.050079345703 7219.65087890625 0.15 -139.05094909668 6357.27099609375 0.13 -145.14469909668 3823.6279296875 0.08 -146.07103729248 82355.41015625 1.68 -147.054962158203 5208.69189453125 0.11 -148.087280273438 6229.13134765625 0.13 -152.081748962402 239232.28125 4.88 -153.128067016602 3270.22680664062 0.07 -154.060882568359 5990.9248046875 0.12 -156.076759338379 2007945.6875 40.92 -164.081802368164 633322.046875 12.91 -164.141479492188 5804.94580078125 0.12 -166.061492919922 7163.70751953125 0.15 -166.096435546875 3583.4150390625 0.07 -166.097686767578 10044.3232421875 0.2 -178.063537597656 5560.33203125 0.11 -180.076629638672 176944.71875 3.61 -181.108428955078 455760.46875 9.29 -182.092300415039 18926.6875 0.39 -185.092254638672 33003.75390625 0.67 -192.076805114746 116264.359375 2.37 -198.086982727051 67567.3984375 1.38 -198.102767944336 5951.31640625 0.12 -209.103179931641 67038.6328125 1.37 -209.104507446289 41406.42578125 0.84 -210.087196350098 814492.96875 16.6 -227.113571166992 237832.515625 4.85 -227.117202758789 149649.421875 3.05 - -RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 -XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 109.063323974609 4221.65771484375 0.09 @@ -2364,26 +1183,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -114.055233001709 73183.349609375 6.61 -114.091724395752 26766.3896484375 2.42 -116.070861816406 18596.2734375 1.68 -118.086528778076 91277.423828125 8.24 -124.07585144043 69204.625 6.25 -126.091472625732 14020.0766601562 1.27 -138.091316223145 16997.80859375 1.54 -142.086227416992 600968.9375 54.28 -170.081062316895 40555.919921875 3.66 -183.112739562988 113964.578125 10.29 -229.15461730957 1107156.0546875 100 - -RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 -AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 -XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 114.055233001709 73183.349609375 6.61 @@ -2402,27 +1202,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -114.055229187012 60647.390625 5.08 -114.091598510742 41155.61328125 3.45 -116.07075881958 25772.126953125 2.16 -118.08646774292 110920.234375 9.28 -124.075756072998 114449.3984375 9.58 -126.09156036377 17345.4731445312 1.45 -138.091049194336 16867.7497558594 1.41 -142.08625793457 654026.6875 54.75 -155.118011474609 11454.3654785156 0.96 -170.080909729004 44685.794921875 3.74 -183.11270904541 141906.015625 11.88 -229.154541015625 1194618.0703125 100 - -RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 -AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 -XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 114.055229187012 60647.390625 5.08 @@ -2442,32 +1222,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -100.23999786377 2375.47680664062 3.67 -134.948608398438 2629.12426757812 4.06 -144.102401733398 5664.46728515625 8.75 -155.723358154297 2731.0634765625 4.22 -157.907409667969 2933.0439453125 4.53 -166.047592163086 15541.818359375 24.02 -170.705688476562 2597.7197265625 4.01 -171.065200805664 47139.09375 72.85 -175.505096435547 2865.88891601562 4.43 -175.522003173828 2354.20971679688 3.64 -184.334548950195 2978.513671875 4.6 -224.660781860352 2611.29052734375 4.04 -230.048034667969 3023.58984375 4.67 -230.074829101562 3314.45288085938 5.12 -230.138198852539 64708.8984375 100 -230.157638549805 8235.0732421875 12.73 -252.623626708984 2589.5390625 4 - -RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 -AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 -XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 100.23999786377 2375.47680664062 3.67 @@ -2492,31 +1247,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -103.442092895508 2566.20703125 3.91 -118.637107849121 2638.11669921875 4.02 -133.330627441406 2652.22534179688 4.05 -139.023971557617 2837.33520507812 4.33 -144.102294921875 13455.767578125 20.53 -154.53678894043 2769.9482421875 4.23 -166.047912597656 9638.998046875 14.7 -167.984619140625 2446.177734375 3.73 -170.596984863281 2782.6201171875 4.24 -171.064888000488 53719.361328125 81.95 -198.879165649414 3006.13061523438 4.59 -199.904586791992 2728.13745117188 4.16 -204.917419433594 2715.51708984375 4.14 -230.046417236328 4664.95068359375 7.12 -230.138244628906 65551.83984375 100 -230.155090332031 8631.9453125 13.17 - -RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 -AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 -XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 103.442092895508 2566.20703125 3.91 @@ -2540,22 +1271,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -111.466903686523 3197.19702148438 13.95 -116.07112121582 3271.9736328125 14.27 -118.086364746094 22924.626953125 100 -132.357925415039 2541.77392578125 11.09 -179.655456542969 2593.84716796875 11.31 -185.16487121582 4451.75 19.42 -231.170959472656 13349.1865234375 58.23 - -RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 -AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 -XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 111.466903686523 3197.19702148438 13.95 @@ -2570,21 +1286,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -116.427024841309 2544.30590820312 8.85 -118.086326599121 28757.314453125 100 -134.190277099609 2779.22607421875 9.66 -185.16487121582 11899.6162109375 41.38 -231.170867919922 12690.720703125 44.13 -242.216293334961 3109.39599609375 10.81 - -RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 -AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 -XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 116.427024841309 2544.30590820312 8.85 @@ -2598,25 +1300,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -101.071445465088 51549.6220703125 22.16 -102.055347442627 66484.62109375 28.58 -120.065692901611 232610.4609375 100 -130.049911499023 48948.583984375 21.04 -132.102035522461 32436.919921875 13.94 -142.122718811035 30997.4084472656 13.33 -152.106994628906 4649.77038574219 2 -187.144264221191 187231.80078125 80.49 -215.139007568359 48739.20703125 20.95 -233.149719238281 36277.1650390625 15.6 - -RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 -XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 101.071445465088 51549.6220703125 22.16 @@ -2634,23 +1318,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -102.055397033691 51696.87890625 22.8 -120.065738677979 226702.9609375 100 -130.049781799316 45556.30859375 20.1 -132.101943969727 27032.3515625 11.92 -142.122772216797 8058.5205078125 3.55 -187.14395904541 12489.4829101562 5.51 -215.139099121094 40721.81640625 17.96 -233.149711608887 37191.212890625 16.41 - -RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 -XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.055397033691 51696.87890625 22.8 @@ -2666,25 +1334,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -104.992713928223 340494.65625 100 -134.018981933594 6148.11669921875 1.81 -162.950485229492 3323.24096679688 0.98 -164.879348754883 2862.37036132812 0.84 -171.35090637207 2969.00439453125 0.87 -186.895538330078 3287.81958007812 0.97 -186.911956787109 77847.96875 22.86 -186.995681762695 4629.24658203125 1.36 -204.922775268555 61411.63671875 18.04 -216.667694091797 2451.92456054688 0.72 - -RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 -AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 -XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 104.992713928223 340494.65625 100 @@ -2702,24 +1352,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -104.992698669434 416298.96875 100 -104.999923706055 7185.41552734375 1.73 -134.019241333008 22449.341796875 5.39 -146.019165039062 4753.09130859375 1.14 -162.95100402832 3315.03491210938 0.8 -183.394256591797 2706.86157226562 0.65 -186.912048339844 68123.859375 16.36 -186.99592590332 4615.99462890625 1.11 -204.922622680664 49536.19921875 11.9 - -RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 -AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 -XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.992698669434 416298.96875 100 @@ -2736,23 +1369,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -102.847290039062 7233.47998046875 0.33 -103.039291381836 12718.3603515625 0.58 -113.034873962402 2177657.75 100 -115.039009094238 51866.30859375 2.38 -127.821929931641 6439.4697265625 0.3 -133.049758911133 79959.2890625 3.67 -183.691345214844 6732.88623046875 0.31 -245.160766601562 16266.2109375 0.75 - -RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.847290039062 7233.47998046875 0.33 @@ -2768,24 +1385,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -103.039436340332 8101.8408203125 0.42 -113.034912109375 1941275.5 100 -115.039443969727 48567.2734375 2.5 -133.049758911133 52039.21875 2.68 -137.333404541016 5343.7626953125 0.28 -149.172576904297 5415.865234375 0.28 -158.082015991211 5685.69775390625 0.29 -245.160354614258 20578.3828125 1.06 -269.657653808594 5373.13623046875 0.28 - -RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 103.039436340332 8101.8408203125 0.42 @@ -2802,54 +1402,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 39 -PK$PEAK: m/z int. rel.int. -100.075866699219 14307.3046875 1.48 -101.071304321289 77612.53125 8.03 -101.107765197754 13628.1044921875 1.41 -102.055305480957 13994.3603515625 1.45 -111.054954528809 3121.79370117188 0.32 -112.087295532227 36104.33984375 3.74 -116.070602416992 5924.2724609375 0.61 -117.102523803711 32440.0546875 3.36 -118.086433410645 58407.17578125 6.04 -129.102493286133 109578.2734375 11.34 -129.113220214844 14699.2412109375 1.52 -130.049942016602 930876.8125 96.3 -130.086334228516 158307.53125 16.38 -137.720031738281 2940.19921875 0.3 -138.091659545898 2857.93823242188 0.3 -138.102661132812 12444.765625 1.29 -147.076354980469 966629.375 100 -147.112716674805 187215.6875 19.37 -158.09211730957 3689.1044921875 0.38 -162.474563598633 2948.10424804688 0.3 -171.075454711914 5850.251953125 0.61 -172.887664794922 3349.94604492188 0.35 -173.957077026367 3202.59350585938 0.33 -175.118850708008 4633.72509765625 0.48 -175.700073242188 2696.47802734375 0.28 -182.128219604492 12645.0830078125 1.31 -183.112380981445 35901.765625 3.71 -184.344192504883 2776.12524414062 0.29 -194.080612182617 4284.95703125 0.44 -196.987716674805 2927.38989257812 0.3 -200.047790527344 22924.576171875 2.37 -211.107360839844 5091.181640625 0.53 -228.134506225586 30204.845703125 3.12 -228.170013427734 5492.08544921875 0.57 -229.117797851562 21251.548828125 2.2 -229.153762817383 7065.13134765625 0.73 -246.055068969727 24465.38671875 2.53 -246.142868041992 33020.84375 3.42 -246.180923461914 44765.84375 4.63 - -RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 -XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 100.075866699219 14307.3046875 1.48 @@ -2896,55 +1449,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 40 -PK$PEAK: m/z int. rel.int. -100.076126098633 13507.232421875 1.34 -101.071449279785 79448.5546875 7.91 -101.10791015625 12414.9365234375 1.24 -102.055488586426 7000.93603515625 0.7 -105.111312866211 3550.4013671875 0.35 -111.055686950684 4715.681640625 0.47 -112.087326049805 31429.337890625 3.13 -116.071029663086 5825.57421875 0.58 -117.074378967285 4742.4384765625 0.47 -117.10237121582 36997.4921875 3.68 -118.086387634277 61979.0078125 6.17 -127.533218383789 3126.70092773438 0.31 -129.102493286133 119557.765625 11.9 -129.113388061523 17992.248046875 1.79 -130.049987792969 894460.25 89 -130.086349487305 163269.09375 16.25 -130.096298217773 5541.70068359375 0.55 -138.091659545898 4977.36181640625 0.5 -138.102569580078 10837.1796875 1.08 -144.558670043945 3019.34936523438 0.3 -147.076416015625 1005005 100 -147.112762451172 190010.625 18.91 -156.300552368164 3563.12890625 0.35 -158.09245300293 3216.63720703125 0.32 -171.076248168945 3413.69702148438 0.34 -177.550689697266 3003.36254882812 0.3 -183.11262512207 28672.052734375 2.85 -190.794464111328 3111.716796875 0.31 -194.081283569336 3054.80810546875 0.3 -200.048919677734 17289.095703125 1.72 -211.143585205078 4624.5439453125 0.46 -214.018432617188 2903.59130859375 0.29 -228.133575439453 33692.7421875 3.35 -229.118698120117 35895.65234375 3.57 -229.154357910156 6166.2578125 0.61 -246.05500793457 10908.7216796875 1.09 -246.14274597168 40747.77734375 4.05 -246.180313110352 44600.65625 4.44 -246.202621459961 5074.580078125 0.5 -262.875 3137.12841796875 0.31 - -RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 -XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 100.076126098633 13507.232421875 1.34 @@ -2992,19 +1497,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -138.091659545898 13378.8500976562 21.8 -183.112693786621 61367.470703125 100 -229.118995666504 14858.046875 24.21 -247.129051208496 17786.4794921875 28.98 - -RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 138.091659545898 13378.8500976562 21.8 @@ -3016,19 +1509,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -155.117858886719 15192.2561035156 20.49 -183.112770080566 74141.34765625 100 -229.11840057373 15723.8720703125 21.21 -247.128791809082 21589.623046875 29.12 - -RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 155.117858886719 15192.2561035156 20.49 @@ -3040,42 +1521,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -100.417434692383 3012.53979492188 0.25 -110.071434020996 52747.71484375 4.38 -112.03719329834 1204596.875 100 -112.310897827148 3575.49780273438 0.3 -120.003074645996 4209.83837890625 0.35 -120.065299987793 4691.2216796875 0.39 -125.015129089355 3768.94604492188 0.31 -130.047882080078 4939.74560546875 0.41 -132.053253173828 159884.984375 13.27 -133.03694152832 28776.453125 2.39 -147.712509155273 3520.52807617188 0.29 -153.063125610352 8966.9013671875 0.74 -155.546905517578 4072.21923828125 0.34 -157.506332397461 3476.060546875 0.29 -160.048065185547 216563.09375 17.98 -173.02961730957 17807.7265625 1.48 -178.05859375 386586.875 32.09 -187.09553527832 13148.18359375 1.09 -191.040130615234 161698.859375 13.42 -191.058059692383 6976.28173828125 0.58 -191.076446533203 57719.375 4.79 -193.122222900391 8479.275390625 0.7 -201.073806762695 8188.94873046875 0.68 -203.09098815918 35861.9765625 2.98 -232.06901550293 202170.046875 16.78 -249.095581054688 864044.125 71.73 -256.981597900391 3960.87768554688 0.33 - -RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.417434692383 3012.53979492188 0.25 @@ -3110,39 +1556,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 24 -PK$PEAK: m/z int. rel.int. -102.05534362793 5758.3828125 0.61 -110.071769714355 39500.23828125 4.2 -112.037246704102 940339.1875 100 -120.003524780273 6103.93701171875 0.65 -120.065902709961 10654.81640625 1.13 -130.049179077148 4996.4912109375 0.53 -132.053283691406 119280.65625 12.68 -133.037567138672 29320.185546875 3.12 -134.018768310547 11701.443359375 1.24 -153.063461303711 15509.638671875 1.65 -160.048049926758 171535.25 18.24 -173.029846191406 18237.09375 1.94 -177.075286865234 3303.73095703125 0.35 -178.058670043945 303257.25 32.25 -180.905288696289 3644.25463867188 0.39 -187.095825195312 6590.21435546875 0.7 -191.040252685547 270489.15625 28.77 -191.07649230957 83460.109375 8.88 -193.122436523438 4344.080078125 0.46 -196.547912597656 3137.29174804688 0.33 -201.074554443359 5955.5576171875 0.63 -203.089859008789 23535.162109375 2.5 -232.069076538086 151738.125 16.14 -249.095672607422 689680.875 73.34 - -RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 102.05534362793 5758.3828125 0.61 @@ -3174,25 +1588,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -107.091743469238 2954.37670898438 3.89 -110.071716308594 33523.06640625 44.11 -120.081520080566 3132.15551757812 4.12 -140.067886352539 33707.0078125 44.36 -141.054458618164 2880.50244140625 3.79 -154.083801269531 21151.53515625 27.83 -156.076873779297 3850.58935546875 5.07 -200.121810913086 2855.59790039062 3.76 -235.118896484375 4956.2041015625 6.52 -253.152420043945 75993.6953125 100 - -RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 -AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 -XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 107.091743469238 2954.37670898438 3.89 @@ -3210,28 +1606,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -107.339874267578 2320.88403320312 2.8 -110.071655273438 38185.00390625 46.14 -115.528038024902 2485.31811523438 3 -124.155448913574 2436.33129882812 2.94 -140.068161010742 36911.69921875 44.6 -153.270446777344 2888.85546875 3.49 -154.083755493164 21753.724609375 26.29 -157.152938842773 2905.64404296875 3.51 -169.125030517578 2750.21606445312 3.32 -193.291427612305 2772.30908203125 3.35 -212.793746948242 3007.59448242188 3.63 -235.118835449219 4806.6279296875 5.81 -253.152038574219 82753.3125 100 - -RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 -AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 -XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 107.339874267578 2320.88403320312 2.8 @@ -3252,36 +1627,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -101.07137298584 159622.4765625 36.51 -101.107887268066 10705.1762695312 2.45 -102.055473327637 29658.279296875 6.78 -129.065994262695 75669.8544921875 17.31 -129.102317810059 46640.791015625 10.67 -130.049942016602 202347.990234375 46.28 -130.086471557617 29637.9765625 6.78 -131.118072509766 74113.953125 16.95 -132.101943969727 211108.490234375 48.28 -143.117904663086 89486.7578125 20.47 -147.07633972168 226557.228515625 51.82 -147.112670898438 37100.044921875 8.49 -157.133430480957 55184.203125 12.62 -185.128707885742 17955.962890625 4.11 -196.144348144531 224106.953125 51.26 -197.128387451172 91723.1875 20.98 -225.123069763184 17221.3359375 3.94 -242.149703979492 437216.94140625 100 -243.133697509766 61300.603515625 14.02 -260.160217285156 128216.2578125 29.33 -260.196762084961 14821.4155273438 3.39 - -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.07137298584 159622.4765625 36.51 @@ -3310,34 +1656,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -101.071388244629 70008.265625 9.52 -101.107944488525 11458.4409179688 1.56 -102.05549621582 22510.1015625 3.06 -129.102348327637 47012.296875 6.39 -130.049980163574 673987.203125 91.64 -130.086318969727 44739.2958984375 6.08 -131.118072509766 51316.1083984375 6.98 -132.102005004883 53785.2109375 7.31 -143.117904663086 106854.31640625 14.53 -147.076400756836 735483.28125 100 -147.112670898438 53170.6953125 7.23 -157.133514404297 60700.27734375 8.25 -171.076461791992 5268.70166015625 0.72 -171.112846374512 20033.158203125 2.72 -185.128845214844 21512.177734375 2.92 -197.128410339355 65488.1416015625 8.9 -243.133796691895 57645.177734375 7.84 -260.160171508789 46796.5615234375 6.36 -260.196014404297 27617.501953125 3.76 - -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.071388244629 70008.265625 9.52 @@ -3364,29 +1683,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -104.229377746582 2670.97973632812 20.32 -125.071014404297 2436.50610351562 18.53 -126.956985473633 2508.49682617188 19.08 -132.101974487305 4779.98095703125 36.36 -142.271881103516 2367.89501953125 18.01 -143.180847167969 2537.232421875 19.3 -143.889801025391 2502.43676757812 19.03 -144.065383911133 4720.419921875 35.91 -147.819519042969 3093.35034179688 23.53 -157.270568847656 2616.5419921875 19.9 -162.076217651367 4974.1162109375 37.84 -181.096832275391 4266.16552734375 32.45 -199.108200073242 13146.6943359375 100 -215.066757202148 2878.05126953125 21.89 - -RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 -AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 -XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 104.229377746582 2670.97973632812 20.32 @@ -3408,27 +1705,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -102.054862976074 2515.89672851562 15.73 -107.425888061523 3018.11962890625 18.88 -115.45637512207 3103.68212890625 19.41 -125.070823669434 12441.646484375 77.81 -132.102188110352 11508.607421875 71.97 -144.065383911133 3684.8544921875 23.05 -153.460296630859 2812.95043945312 17.59 -162.076293945312 5988.267578125 37.45 -171.07600402832 5756.02001953125 36 -181.097198486328 4367.5654296875 27.31 -199.107574462891 15989.814453125 100 -263.089477539062 2743.9130859375 17.16 - -RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 -AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 -XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 15.73 @@ -3448,38 +1725,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -100.917625427246 6046.6025390625 8.42 -114.893188476562 23901.982421875 33.29 -120.00350189209 50695.48046875 70.6 -120.011451721191 4107.23486328125 5.72 -120.842704772949 2651.08349609375 3.69 -128.031997680664 10692.1181640625 14.89 -132.053787231445 2915.28295898438 4.06 -132.306900024414 2790.7412109375 3.89 -150.013809204102 3940.181640625 5.49 -159.014419555664 13139.130859375 18.3 -164.029174804688 12922.8828125 18 -168.126541137695 2528.20141601562 3.52 -177.024536132812 51960.16796875 72.36 -178.974594116211 3382.53393554688 4.71 -191.040161132812 40791.80078125 56.81 -191.076614379883 12475.3291015625 17.37 -203.040481567383 12859.3427734375 17.91 -207.014724731445 71808.90625 100 -207.033813476562 5442.322265625 7.58 -207.051803588867 15503.8115234375 21.59 -218.967727661133 12146.615234375 16.92 -221.051132202148 15837.3603515625 22.05 -265.072113037109 5118.56787109375 7.13 - -RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 100.917625427246 6046.6025390625 8.42 @@ -3510,35 +1756,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. -100.917533874512 5757.15771484375 7.77 -114.893119812012 28334.666015625 38.23 -116.069046020508 2184.07983398438 2.95 -120.003402709961 52203.078125 70.44 -128.031951904297 2988.5576171875 4.03 -143.819931030273 2752.82299804688 3.71 -159.01416015625 9665.548828125 13.04 -164.029495239258 17030.798828125 22.98 -177.024795532227 50298.484375 67.87 -178.974868774414 5489.63671875 7.41 -191.040267944336 45181.4609375 60.96 -191.076950073242 13012.71484375 17.56 -203.040756225586 11923.9248046875 16.09 -205.05598449707 3205.2880859375 4.32 -207.014450073242 74113.671875 100 -207.034149169922 6027.6435546875 8.13 -207.051879882812 13559.623046875 18.3 -218.968139648438 6251.12109375 8.43 -221.050872802734 15376.314453125 20.75 -265.073425292969 5123.87353515625 6.91 - -RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 100.917533874512 5757.15771484375 7.77 @@ -3566,31 +1784,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -104.992698669434 3048620 100 -112.89591217041 40926.08984375 1.34 -123.003486633301 4431.7578125 0.15 -130.049285888672 3339.44555664062 0.11 -135.772277832031 3055.81420898438 0.1 -146.018997192383 27313.734375 0.9 -170.042434692383 11567.099609375 0.38 -176.162475585938 3204.0498046875 0.11 -176.406677246094 3311.90942382812 0.11 -176.992874145508 4265.4697265625 0.14 -186.912292480469 32750.466796875 1.07 -186.995330810547 97608.78125 3.2 -192.990859985352 3744.81689453125 0.12 -204.922805786133 30499.603515625 1 -269.039306640625 5043.013671875 0.17 -269.111785888672 15881.720703125 0.52 - -RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 -AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 -XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 104.992698669434 3048620 100 @@ -3614,34 +1808,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -104.992706298828 1722148.25 100 -112.896064758301 66524.015625 3.86 -113.738670349121 3244.43115234375 0.19 -115.773323059082 2838.77758789062 0.16 -123.003311157227 3811.267578125 0.22 -146.019180297852 14343.2041015625 0.83 -148.2451171875 3183.01879882812 0.18 -154.949859619141 3207.18774414062 0.19 -170.042373657227 14541.6875 0.84 -176.992538452148 6518.30615234375 0.38 -186.91178894043 35832.26953125 2.08 -186.995223999023 44461.41796875 2.58 -192.99055480957 13631.8642578125 0.79 -204.922607421875 16718.0625 0.97 -252.058502197266 5009.93701171875 0.29 -269.085510253906 8565.349609375 0.5 -269.111450195312 15712.990234375 0.91 -273.454193115234 2715.39135742188 0.16 -276.519256591797 3091.81103515625 0.18 - -RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 -AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 -XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 104.992706298828 1722148.25 100 @@ -3668,59 +1835,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 44 -PK$PEAK: m/z int. rel.int. -100.076187133789 11787.0771484375 1.58 -110.071624755859 6275.3115234375 0.84 -112.087253570557 252621.90625 33.96 -113.071655273438 4598.30322265625 0.62 -114.05598449707 3411.90991210938 0.46 -114.103385925293 3633.01293945312 0.49 -115.086818695068 27057.41015625 3.64 -116.070896148682 405705.796875 54.54 -125.071640014648 3976.06372070312 0.53 -127.050193786621 6445.1923828125 0.87 -128.070823669434 6600.75708007812 0.89 -130.097663879395 17304.2758789062 2.33 -138.055297851562 6954.76220703125 0.94 -140.081802368164 42599.962890625 5.73 -141.258346557617 3243.73388671875 0.44 -144.065307617188 4190.72900390625 0.56 -151.12313079834 14858.5131835938 2 -154.034561157227 3980.0673828125 0.54 -157.108322143555 91920.54296875 12.36 -158.092430114746 96465.91796875 12.97 -167.118408203125 5790.71630859375 0.78 -168.990570068359 5556.48046875 0.75 -172.952041625977 5756.025390625 0.77 -172.985656738281 6526.55126953125 0.88 -173.092254638672 4668.1748046875 0.63 -175.118911743164 419561.875 56.41 -181.98592376709 16487.8764648438 2.22 -192.11311340332 15918.8686523438 2.14 -194.129119873047 16881.3732910156 2.27 -195.113021850586 88153.34765625 11.85 -196.081298828125 3017.048828125 0.41 -196.096382141113 34165.685546875 4.59 -199.995834350586 3417.10375976562 0.46 -209.139068603516 5848.64697265625 0.79 -212.139427185059 3825.76684570312 0.51 -213.123260498047 236411.0078125 31.78 -213.143768310547 5725.1005859375 0.77 -226.11799621582 8838.80078125 1.19 -237.134162902832 4934.0205078125 0.66 -238.117752075195 52792.4453125 7.1 -238.11897277832 25840.982421875 3.47 -254.161102294922 77688.982421875 10.44 -255.14493560791 202720.796875 27.25 -272.171401977539 743813.09375 100 - -RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 -AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 -XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 100.076187133789 11787.0771484375 1.58 @@ -3772,63 +1887,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 48 -PK$PEAK: m/z int. rel.int. -100.076290130615 15373.1440429688 2.3 -110.023941040039 4066.50732421875 0.61 -110.071594238281 5312.72412109375 0.8 -112.087249755859 238432.75 35.73 -115.086750030518 32197.478515625 4.83 -116.070880889893 355083.203125 53.21 -123.485488891602 3156.89135742188 0.47 -125.071365356445 8344.171875 1.25 -127.05054473877 6366.69580078125 0.95 -128.070617675781 5714.35791015625 0.86 -129.674026489258 3974.34008789062 0.6 -130.050064086914 8027.97314453125 1.2 -130.097694396973 14736.3837890625 2.21 -130.525375366211 2623.5224609375 0.39 -134.102203369141 2664.96557617188 0.4 -138.054794311523 6436.328125 0.96 -140.081733703613 35041.626953125 5.25 -151.123085021973 15857.6005859375 2.38 -157.1083984375 86879.818359375 13.02 -158.092399597168 93229.7265625 13.97 -167.118255615234 6129.56298828125 0.92 -168.10139465332 3220.1953125 0.48 -168.990631103516 13845.9501953125 2.07 -172.985427856445 7066.3515625 1.06 -175.118942260742 381651.3125 57.19 -176.587432861328 2728.27294921875 0.41 -181.986305236816 13435.4860839844 2.01 -182.080230712891 3442.48120117188 0.52 -185.103530883789 4269.2392578125 0.64 -192.112907409668 7351.9912109375 1.1 -194.128868103027 12971.6772460938 1.94 -195.11287689209 78120.83984375 11.71 -196.096473693848 27304.5727539062 4.09 -199.996536254883 4580.322265625 0.69 -209.092132568359 3605.17626953125 0.54 -209.139144897461 4868.466796875 0.73 -212.139236450195 6368.39599609375 0.95 -213.123268127441 211089.609375 31.63 -213.143600463867 4656.78369140625 0.7 -223.013259887695 3245.58422851562 0.49 -226.118873596191 7191.25927734375 1.08 -232.815322875977 2904.64306640625 0.44 -238.118087768555 36539.4365234375 5.48 -254.160888671875 74828.216796875 11.21 -255.11735534668 6694.04296875 1 -255.122634887695 4730.10205078125 0.71 -255.14493560791 192567.875 28.86 -272.171432495117 667302.1875 100 - -RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 -AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 -XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 100.076290130615 15373.1440429688 2.3 @@ -3884,31 +1943,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -101.068878173828 3083.6005859375 2.14 -111.12141418457 2919.10546875 2.03 -115.086715698242 3843.61743164062 2.67 -118.139419555664 2762.68212890625 1.92 -152.241439819336 2889.55200195312 2.01 -157.133491516113 144051.40234375 100 -161.092239379883 103209.658203125 71.65 -161.105804443359 4702.1435546875 3.26 -171.149154663086 83996.7734375 58.31 -171.16291809082 5722.12744140625 3.97 -175.107849121094 28270.609375 19.63 -185.128555297852 53323.5327148438 37.02 -199.144088745117 10817.66796875 7.51 -203.91975402832 2890.12939453125 2.01 -213.804061889648 2904.75952148438 2.02 -293.943817138672 3003.84594726562 2.09 - -RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 -AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 -XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 101.068878173828 3083.6005859375 2.14 @@ -3932,28 +1967,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -107.794586181641 2516.4248046875 1.77 -115.086883544922 4926.205078125 3.47 -134.339370727539 3014.974609375 2.12 -157.133766174316 142052.423828125 100 -161.092323303223 101951.368164062 71.77 -171.149253845215 43933.560546875 30.93 -171.217880249023 2739.57739257812 1.93 -175.107727050781 28410.375 20 -185.128898620605 57538.3051757812 40.5 -185.144317626953 3739.43701171875 2.63 -199.144180297852 6829.45703125 4.81 -240.998413085938 3096.86401367188 2.18 -244.528472900391 3161.3740234375 2.23 - -RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 -AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 -XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 107.794586181641 2516.4248046875 1.77 @@ -3974,26 +1988,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -102.055252075195 19285.34375 57.12 -103.058700561523 11779.50390625 34.89 -121.485000610352 2537.43798828125 7.52 -130.049957275391 33762.67578125 100 -131.053573608398 31767.23828125 94.09 -135.140594482422 2774.06518554688 8.22 -142.942428588867 2860.3330078125 8.47 -148.060012817383 26213.484375 77.64 -149.06379699707 17484.365234375 51.79 -242.084671020508 14739.18359375 43.66 -260.095520019531 9966.8857421875 29.52 - -RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 -XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055252075195 19285.34375 57.12 @@ -4012,48 +2007,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 33 -PK$PEAK: m/z int. rel.int. -101.117088317871 2863.08325195312 2.86 -102.055404663086 61140.71484375 61.11 -103.05867767334 48864.07421875 48.84 -111.366973876953 2833.31323242188 2.83 -130.049995422363 95717.5625 95.66 -131.05354309082 100056.453125 100 -137.712448120117 2819.294921875 2.82 -145.24836730957 2623.4052734375 2.62 -148.060363769531 73409.34765625 73.37 -149.064056396484 78624.0078125 78.58 -168.065742492676 7964.74584960938 7.96 -168.085021972656 3935.74194335938 3.93 -169.069152832031 19103.474609375 19.09 -171.077941894531 3176.71948242188 3.17 -187.943496704102 2877.6943359375 2.88 -195.076248168945 5258.607421875 5.26 -196.0625 2881.5732421875 2.88 -196.079696655273 10778.5263671875 10.77 -197.063247680664 10964.5751953125 10.96 -200.51123046875 2897.78002929688 2.9 -214.070541381836 3659.35961914062 3.66 -214.089920043945 3769.673828125 3.77 -215.074676513672 16016.048828125 16.01 -216.662963867188 3348.08642578125 3.35 -241.082122802734 18428.041015625 18.42 -242.08576965332 19153.349609375 19.14 -243.068954467773 3263.1953125 3.26 -259.091766357422 11490.0615234375 11.48 -260.077758789062 3573.9892578125 3.57 -260.096435546875 13470.7333984375 13.46 -261.079376220703 10932.662109375 10.93 -278.105987548828 5054.4541015625 5.05 -296.483093261719 2672.47143554688 2.67 - -RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 -XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 101.117088317871 2863.08325195312 2.86 @@ -4094,42 +2048,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 XCMS groupid (grpid): 313 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -102.055374145508 99060.15625 12.22 -104.053268432617 810346.25 100 -105.037216186523 4860.92724609375 0.6 -105.119819641113 3536.46728515625 0.44 -121.028755187988 4230.94873046875 0.52 -122.060264587402 48331.40625 5.96 -130.049957275391 166260.296875 20.52 -130.059768676758 5725.16845703125 0.71 -131.016021728516 21972.888671875 2.71 -133.031845092773 643111.375 79.36 -136.075653076172 6655.1328125 0.82 -138.59294128418 3106.81518554688 0.38 -140.033798217773 4807.77783203125 0.59 -140.070190429688 5408.396484375 0.67 -142.049545288086 3321.40600585938 0.41 -147.306976318359 3170.48095703125 0.39 -149.023406982422 131090.984375 16.18 -150.058334350586 539588 66.59 -153.8173828125 2858.638671875 0.35 -167.081314086914 15029.8408203125 1.85 -168.065551757812 121723.78125 15.02 -170.062957763672 31012.787109375 3.83 -185.091812133789 4823.31982421875 0.6 -186.126800537109 3235.509765625 0.4 -216.06852722168 75573.1875 9.33 -262.074645996094 45437.76171875 5.61 -279.099304199219 7316.77685546875 0.9 - -RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 -AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 -XCMS groupid (grpid): 313 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055374145508 99060.15625 12.22 @@ -4164,54 +2083,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 39 -PK$PEAK: m/z int. rel.int. -116.985786437988 33421.9296875 31 -120.081001281738 11129.6591796875 10.32 -123.669364929199 2818.08227539062 2.61 -124.297996520996 2718.25439453125 2.52 -134.996856689453 30773.3515625 28.54 -135.777297973633 2776.31372070312 2.58 -140.002090454102 4177.95703125 3.88 -149.023239135742 11645.5498046875 10.8 -150.026840209961 13410.5322265625 12.44 -153.0068359375 5393.45361328125 5 -158.012222290039 11300.4365234375 10.48 -165.993804931641 5124.900390625 4.75 -169.017227172852 4493.04736328125 4.17 -183.03303527832 6156.767578125 5.71 -183.074356079102 4537.5751953125 4.21 -184.004486083984 34825.13671875 32.3 -187.02799987793 13832.9482421875 12.83 -192.031799316406 21062.65234375 19.54 -194.048919677734 15237.623046875 14.13 -199.027694702148 2852.01000976562 2.65 -201.043640136719 6691.6064453125 6.21 -202.015228271484 6205.7841796875 5.76 -206.01252746582 5024.869140625 4.66 -207.019683837891 5718.814453125 5.3 -210.043426513672 21038.609375 19.51 -212.058792114258 23444.162109375 21.74 -216.12255859375 3983.77563476562 3.7 -224.022918701172 27374.416015625 25.39 -226.31071472168 2903.41137695312 2.69 -232.589385986328 3353.01708984375 3.11 -235.027587890625 11870.7802734375 11.01 -235.075180053711 4295.79638671875 3.98 -238.038330078125 64149.9453125 59.5 -242.033279418945 13365.6953125 12.4 -256.048919677734 107814.1484375 100 -257.906707763672 2842.23803710938 2.64 -261.055084228516 24014.6796875 22.27 -279.065277099609 18450.875 17.11 -280.126678466797 4697.37060546875 4.36 - -RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 116.985786437988 33421.9296875 31 @@ -4258,70 +2130,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 55 -PK$PEAK: m/z int. rel.int. -116.986145019531 90175.0546875 39.39 -122.500762939453 2979.67431640625 1.3 -126.041282653809 2491.48876953125 1.09 -134.996520996094 69683.921875 30.44 -135.49528503418 2877.74267578125 1.26 -136.076446533203 2825.89599609375 1.23 -140.002105712891 17324.423828125 7.57 -149.023315429688 6188.7568359375 2.7 -150.026840209961 14024.232421875 6.13 -153.00715637207 5269.6083984375 2.3 -158.012557983398 26838.8359375 11.72 -165.993453979492 21357.70703125 9.33 -169.017684936523 22446.642578125 9.8 -176.023086547852 3675.767578125 1.61 -181.017181396484 10685.3251953125 4.67 -183.033020019531 17021.66015625 7.43 -183.073638916016 4145.4111328125 1.81 -184.004364013672 93690.78125 40.92 -187.028121948242 27162.12109375 11.86 -189.010116577148 3022.36352539062 1.32 -192.032958984375 60132.24609375 26.26 -194.048858642578 45500.17578125 19.87 -196.004333496094 4326.826171875 1.89 -197.012634277344 5415.9453125 2.37 -199.027328491211 3211.62231445312 1.4 -201.04377746582 27710.078125 12.1 -202.015289306641 23209.02734375 10.14 -206.01237487793 16058.1005859375 7.01 -207.020263671875 28911.111328125 12.63 -208.028656005859 6188.95556640625 2.7 -209.879653930664 2802.0390625 1.22 -210.043792724609 56488.05859375 24.67 -212.058700561523 40054.265625 17.49 -214.049499511719 3524.46118164062 1.54 -220.028350830078 27485.8828125 12.01 -224.023071289062 51054.2734375 22.3 -225.031646728516 4745.40576171875 2.07 -233.060745239258 14478.4443359375 6.32 -235.028106689453 23754.62109375 10.38 -235.074905395508 17054.966796875 7.45 -238.038360595703 160082.4375 69.92 -242.033233642578 39547.27734375 17.27 -247.039764404297 10463.0517578125 4.57 -252.053573608398 3761.64624023438 1.64 -253.038848876953 11243.70703125 4.91 -256.048950195312 228947.234375 100 -258.058746337891 2875.9072265625 1.26 -260.416839599609 3550.6279296875 1.55 -261.054290771484 76607.53125 33.46 -274.060211181641 10396.4326171875 4.54 -279.064910888672 59201.4765625 25.86 -279.905609130859 3107.13793945312 1.36 -280.049163818359 13564.6298828125 5.92 -280.126281738281 3274.9765625 1.43 -302.081359863281 12904.4560546875 5.64 - -RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 116.986145019531 90175.0546875 39.39 @@ -4384,23 +2193,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -101.264610290527 2750.7802734375 0.33 -103.05460357666 25212.22265625 3.05 -120.081024169922 825684.1875 100 -134.044647216797 5622.82958984375 0.68 -143.130569458008 2861.20629882812 0.35 -157.364059448242 2556.23803710938 0.31 -196.631576538086 2650.54321289062 0.32 -239.329803466797 2676.6943359375 0.32 - -RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 -AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 -XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 101.264610290527 2750.7802734375 0.33 @@ -4416,25 +2209,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -103.054763793945 34028.828125 3.95 -119.951507568359 2629.16333007812 0.31 -120.081024169922 861520.9375 100 -134.045181274414 4133.95068359375 0.48 -150.797470092773 2805.65991210938 0.33 -153.656585693359 2774.79541015625 0.32 -153.720336914062 3543.21435546875 0.41 -189.584426879883 3025.72802734375 0.35 -221.813919067383 2534.84301757812 0.29 -267.996520996094 2868.07666015625 0.33 - -RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 -AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 -XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.054763793945 34028.828125 3.95 @@ -4452,29 +2227,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -103.039367675781 34832.5 1.31 -110.035171508789 114180.3125 4.3 -110.071548461914 6402.4853515625 0.24 -115.039337158203 143172.0625 5.39 -115.047416687012 6747.39404296875 0.25 -116.07063293457 4897.9365234375 0.18 -128.045608520508 31904.515625 1.2 -133.0107421875 3597.33544921875 0.14 -133.049575805664 164647.703125 6.2 -136.014129638672 190198.140625 7.16 -142.105499267578 4813.17431640625 0.18 -153.040679931641 2656807.5 100 -154.024673461914 285199.78125 10.73 -154.037857055664 4174.63427734375 0.16 - -RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 103.039367675781 34832.5 1.31 @@ -4496,32 +2249,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -102.877166748047 11391.2080078125 0.37 -103.039497375488 49776.1201171875 1.62 -108.379875183105 10036.453125 0.33 -110.035285949707 143627.953125 4.67 -110.071723937988 13147.5751953125 0.43 -115.039234161377 175429.3671875 5.7 -128.045913696289 20794.7055664062 0.68 -133.049644470215 212449.4140625 6.9 -136.014183044434 281728.5859375 9.15 -141.1025390625 4594.5947265625 0.15 -153.04069519043 3077888.125 100 -154.02466583252 313339.46875 10.18 -154.037643432617 3128.84204101562 0.1 -169.74462890625 11478.4873046875 0.37 -276.099914550781 12241.7314453125 0.4 -283.922821044922 10031.16015625 0.33 -301.9716796875 10684.52734375 0.35 - -RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.877166748047 11391.2080078125 0.37 @@ -4546,27 +2274,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 332 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -111.116577148438 2635.97485351562 3.74 -113.805793762207 2529.7333984375 3.59 -127.086990356445 3527.62426757812 5 -160.03483581543 3110.06176757812 4.41 -176.903930664062 2737.58935546875 3.88 -194.251007080078 2985.20288085938 4.23 -200.040542602539 2946.06127929688 4.18 -214.034713745117 5480.310546875 7.77 -230.111846923828 3778.5263671875 5.36 -269.040222167969 2981.3544921875 4.23 -287.050201416016 70541.3828125 100 -304.021636962891 2973.06982421875 4.21 - -RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 -XCMS groupid (grpid): 332 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.116577148438 2635.97485351562 3.74 @@ -4586,32 +2294,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 XCMS groupid (grpid): 346 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -112.08748626709 146886.8125 0.82 -112.094039916992 21488.705078125 0.12 -113.071746826172 19570.8203125 0.11 -114.102615356445 20782.029296875 0.12 -115.087265014648 22572.4765625 0.13 -116.070877075195 1167010.625 6.51 -118.086471557617 17936758 100 -130.088272094727 18935.30078125 0.11 -130.097534179688 535976.9375 2.99 -157.108123779297 159862.4375 0.89 -158.092407226562 499801.9375 2.79 -173.093551635742 16882.005859375 0.09 -175.118896484375 6728599.5 37.51 -248.061279296875 26782.0078125 0.15 -287.312866210938 15858.4033203125 0.09 -303.088562011719 14864.9921875 0.08 -309.474395751953 14699.423828125 0.08 - -RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 -AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 -XCMS groupid (grpid): 346 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.08748626709 146886.8125 0.82 @@ -4636,41 +2319,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -100.039722442627 12031.2099609375 2.54 -100.112457275391 5225.68493652344 1.1 -112.039657592773 32027.3125 6.77 -127.03923034668 60730.89453125 12.83 -128.107070922852 40561.765625 8.57 -132.102081298828 59849.6616210938 12.65 -138.054832458496 10511.0197753906 2.22 -140.106895446777 12682.8193359375 2.68 -143.057556152344 38482.171875 8.13 -144.101852416992 66228.953125 14 -145.049644470215 13456.1767578125 2.84 -152.107192993164 4579.73913574219 0.97 -156.065551757812 4761.87841796875 1.01 -161.068344116211 44467.93359375 9.4 -164.107009887695 19570.392578125 4.14 -168.101737976074 17490.9350585938 3.7 -170.117485046387 17648.171875 3.73 -182.117607116699 6638.52709960938 1.4 -194.117454528809 11721.0415039062 2.48 -210.112579345703 24667.384765625 5.21 -212.128082275391 115336.734375 24.38 -230.138580322266 473169.375 100 -248.148956298828 50961.2109375 10.77 -258.133422851562 269774.625 57.01 -276.144012451172 289220.21875 61.12 -294.143478393555 9554.22521972656 2.02 - -RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 -AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 -XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 100.039722442627 12031.2099609375 2.54 @@ -4704,39 +2353,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 24 -PK$PEAK: m/z int. rel.int. -100.039489746094 6522.14233398438 1.53 -100.112659454346 4946.25122070312 1.16 -112.039413452148 31784.515625 7.46 -116.10737991333 19017.9599609375 4.47 -127.039138793945 61893.71484375 14.53 -128.107276916504 55615.92578125 13.06 -132.102005004883 104086 24.44 -138.054862976074 11433.484375 2.68 -143.057670593262 52916.5908203125 12.42 -144.101867675781 65417.16796875 15.36 -145.049507141113 9926.17553710938 2.33 -156.065483093262 13165.115234375 3.09 -161.068115234375 47137.53125 11.07 -164.10718536377 25592.5 6.01 -168.102005004883 14214.79296875 3.34 -170.117279052734 15149.2175292969 3.56 -182.11784362793 10405.2673339844 2.44 -194.117576599121 10729.6823730469 2.52 -210.112777709961 37187.39453125 8.73 -212.128158569336 111181.453125 26.11 -230.138656616211 425898.21875 100 -248.149322509766 51917.765625 12.19 -258.133483886719 255259.734375 59.93 -276.143981933594 275148.625 64.6 - -RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 -AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 -XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 100.039489746094 6522.14233398438 1.53 @@ -4768,29 +2385,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -102.055305480957 141662.953125 1.78 -103.047660827637 9096.5048828125 0.11 -103.054672241211 264597.71875 3.33 -120.08097076416 7940314 100 -130.049926757812 186572.046875 2.35 -131.049392700195 38053.90234375 0.48 -138.368667602539 5218.921875 0.07 -148.060348510742 534400.8125 6.73 -186.091201782227 6964.56787109375 0.09 -249.122787475586 20288.796875 0.26 -260.092071533203 5487.70556640625 0.07 -277.120513916016 6250.375 0.08 -288.727630615234 5923.0712890625 0.07 -295.12841796875 60264.61328125 0.76 - -RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 -AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 -XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 102.055305480957 141662.953125 1.78 @@ -4812,27 +2407,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -102.055358886719 142350.5625 1.73 -103.047714233398 7654.904296875 0.09 -103.054664611816 271591.96875 3.3 -120.080993652344 8218329 100 -130.049957275391 210526.734375 2.56 -131.049209594727 34446.6640625 0.42 -148.060363769531 533971.5625 6.5 -148.891082763672 5547.021484375 0.07 -177.852951049805 5688.75244140625 0.07 -249.123413085938 14290.17578125 0.17 -256.870849609375 6559.6240234375 0.08 -295.129028320312 57312.61328125 0.7 - -RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 -AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 -XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.055358886719 142350.5625 1.73 @@ -4852,59 +2427,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 44 -PK$PEAK: m/z int. rel.int. -104.107498168945 63030.7290039062 53.86 -110.071670532227 76296.015625 65.19 -115.257781982422 2642.28344726562 2.26 -118.906105041504 2871.60009765625 2.45 -120.003547668457 6084.94970703125 5.2 -123.053253173828 3333.92529296875 2.85 -124.03678894043 3061.91870117188 2.62 -128.03190612793 11512.23828125 9.84 -130.049224853516 2935.35913085938 2.51 -133.762710571289 3047.94458007812 2.6 -134.018844604492 117029.3671875 100 -136.075790405273 21574.76171875 18.44 -136.085235595703 3742.28735351562 3.2 -137.079330444336 24230.166015625 20.7 -151.047866821289 28315.765625 24.2 -151.084808349609 5592.81689453125 4.78 -152.031631469727 37479.58203125 32.03 -156.077331542969 11290.4443359375 9.65 -164.930252075195 31731.31640625 27.11 -169.058502197266 35980.2578125 30.74 -169.094802856445 6438.44775390625 5.5 -169.885345458984 2605.5 2.23 -170.042297363281 3210.34887695312 2.74 -170.32341003418 2779.20581054688 2.37 -177.031875610352 2798.62231445312 2.39 -178.946014404297 3806.83520507812 3.25 -180.001739501953 3170.61328125 2.71 -180.903701782227 14680.2548828125 12.54 -181.108383178711 12241.56640625 10.46 -191.078903198242 3137.82885742188 2.68 -196.959823608398 2773.84155273438 2.37 -209.103637695312 5807.6396484375 4.96 -211.106033325195 3517.22680664062 3.01 -229.981872558594 2980.67016601562 2.55 -238.989120483398 22953.4921875 19.61 -253.079711914062 4649.15576171875 3.97 -263.061492919922 3608.7255859375 3.08 -274.146240234375 3613.0380859375 3.09 -280.090270996094 10559.1611328125 9.02 -280.127960205078 4497.24267578125 3.84 -281.073272705078 3693.57568359375 3.16 -298.067657470703 6471.38916015625 5.53 -298.096527099609 23370.763671875 19.97 -298.135314941406 24276.166015625 20.74 - -RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 -AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 -XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 104.107498168945 63030.7290039062 53.86 @@ -4956,51 +2479,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 36 -PK$PEAK: m/z int. rel.int. -102.501098632812 2634.53149414062 0.88 -103.752471923828 3372.3203125 1.13 -104.107360839844 41061.3452148438 13.78 -104.779418945312 2619.09838867188 0.88 -105.110206604004 4535.83447265625 1.52 -110.07152557373 26736.4453125 8.97 -116.04727935791 24896.80078125 8.35 -119.049240112305 42550.78515625 14.28 -120.003631591797 12038.4755859375 4.04 -121.065811157227 4205.6630859375 1.41 -123.053741455078 3649.71142578125 1.22 -124.959274291992 3187.64526367188 1.07 -134.018905639648 95404.9453125 32.01 -136.075759887695 298005.65625 100 -151.04768371582 45033.75 15.11 -151.083587646484 11767.1416015625 3.95 -152.031875610352 34158.91796875 11.46 -160.036758422852 33066.51953125 11.1 -164.930053710938 26157.40234375 8.78 -168.170883178711 2864.22802734375 0.96 -169.058334350586 41951.765625 14.08 -169.094284057617 5771.51220703125 1.94 -180.001739501953 3173.91796875 1.07 -180.904067993164 15171.927734375 5.09 -197.080413818359 3280.55688476562 1.1 -229.070083618164 5290.5830078125 1.78 -233.934051513672 3479.39086914062 1.17 -235.103302001953 3239.46142578125 1.09 -238.991271972656 14557.9658203125 4.89 -253.078491210938 6074.93798828125 2.04 -280.08935546875 5121.08447265625 1.72 -281.074127197266 13575.4345703125 4.56 -297.119445800781 5748.119140625 1.93 -298.067443847656 8395.75 2.82 -298.100677490234 33910.890625 11.38 -298.133453369141 5547.06982421875 1.86 - -RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 -AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 -XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 102.501098632812 2634.53149414062 0.88 @@ -5044,35 +2523,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. -111.092044830322 3689.33081054688 1.1 -114.091567993164 2964.439453125 0.88 -116.070892333984 336741.171875 100 -144.715606689453 2890.23486328125 0.86 -146.728607177734 3216.869140625 0.96 -157.096328735352 2906.3671875 0.86 -159.112663269043 52682.78515625 15.64 -161.510787963867 2920.07788085938 0.87 -167.081085205078 4721.88037109375 1.4 -167.082427978516 3902.92211914062 1.16 -171.076644897461 5985.89404296875 1.78 -185.092575073242 9461.61889648438 2.81 -185.409088134766 2896.890625 0.86 -187.107749938965 19301.447265625 5.73 -188.189697265625 3081.72094726562 0.92 -189.086227416992 25625.54296875 7.61 -203.102439880371 95567.90234375 28.38 -213.087356567383 9628.05590820312 2.86 -269.900512695312 3120.37036132812 0.93 -284.158935546875 3037.86303710938 0.9 - -RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 -AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 -XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 111.092044830322 3689.33081054688 1.1 @@ -5100,35 +2551,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. -106.602005004883 2616.6298828125 0.82 -107.888076782227 2649.7861328125 0.83 -111.537490844727 2589.2255859375 0.81 -116.070934295654 320821.4296875 100 -120.955596923828 2879.787109375 0.9 -123.994163513184 2919.2646484375 0.91 -128.070510864258 3172.29931640625 0.99 -144.969955444336 3509.31982421875 1.09 -159.112831115723 48750.03515625 15.2 -163.092956542969 2640.06762695312 0.82 -167.081634521484 3563.13989257812 1.11 -171.076034545898 2725.41967773438 0.85 -185.092407226562 8112.4453125 2.53 -187.108116149902 21725.3291015625 6.77 -189.086410522461 20154.86328125 6.28 -203.102752685547 83764.61328125 26.11 -207.951904296875 2900.83618164062 0.9 -213.085845947266 4722.02392578125 1.47 -213.087280273438 3746.56909179688 1.17 -218.32536315918 3366.72143554688 1.05 - -RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 -AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 -XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 106.602005004883 2616.6298828125 0.82 @@ -5156,37 +2579,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. -101.071479797363 17822.0859375 15.54 -110.024024963379 15201.4501953125 13.26 -124.03946685791 13353.3503417969 11.64 -127.050182342529 8833.57104492188 7.7 -129.102653503418 12090.6684570312 10.54 -138.091461181641 14730.0942382812 12.84 -141.065780639648 19658.943359375 17.14 -141.10228729248 35091.9375 30.6 -143.118049621582 114683.799316406 100 -155.045127868652 7941.7431640625 6.92 -155.117874145508 7368.30798339844 6.42 -158.092620849609 18440.1302490234 16.08 -169.060989379883 6376.5634765625 5.56 -171.112854003906 12748.3640136719 11.12 -172.072105407715 10276.8901367188 8.96 -182.129089355469 41506.6447753906 36.19 -183.113006591797 77941.12890625 67.96 -186.087425231934 9323.60034179688 8.13 -199.107467651367 10361.0107421875 9.03 -200.139541625977 11040.3430175781 9.63 -211.108421325684 14805.8862304688 12.91 -223.107292175293 15609.9038085938 13.61 - -RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 -XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.071479797363 17822.0859375 15.54 @@ -5216,56 +2609,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 41 -PK$PEAK: m/z int. rel.int. -101.071395874023 18300.72265625 14.83 -110.023971557617 88799.8046875 71.98 -110.071678161621 4078.85327148438 3.31 -113.108039855957 4713.57666015625 3.82 -124.075775146484 4389.90283203125 3.56 -127.050109863281 4293.4560546875 3.48 -129.065963745117 4180.9111328125 3.39 -129.102508544922 11941.1533203125 9.68 -130.049957275391 123366.5 100 -131.045059204102 29113.298828125 23.6 -131.118392944336 12747.1845703125 10.33 -138.091598510742 18277.814453125 14.82 -141.065948486328 7267.92138671875 5.89 -141.102569580078 16653.923828125 13.5 -147.076400756836 62051.40625 50.3 -152.033843994141 5171.01904296875 4.19 -152.070327758789 4126.0048828125 3.34 -155.045593261719 5225.84326171875 4.24 -155.118270874023 7250.77001953125 5.88 -156.029037475586 113651.671875 92.13 -157.097305297852 11774.015625 9.54 -169.060745239258 11740.919921875 9.52 -169.234603881836 2946.80346679688 2.39 -170.044723510742 57504.55078125 46.61 -172.071853637695 12358.83984375 10.02 -173.055679321289 109214.0390625 88.53 -182.128372192383 23088.28125 18.72 -183.112823486328 70923.25 57.49 -186.08821105957 6221.98974609375 5.04 -187.071319580078 66795.359375 54.14 -190.082260131836 98184.53125 79.59 -199.106979370117 6042.24609375 4.9 -200.140121459961 12713.0029296875 10.31 -204.097839355469 68957.71875 55.9 -211.107452392578 22775.44140625 18.46 -224.080169677734 4738.3037109375 3.84 -226.79020690918 3202.00537109375 2.6 -228.13493347168 14781.4248046875 11.98 -258.145233154297 13773.197265625 11.16 -261.076416015625 4368.72607421875 3.54 -285.155242919922 5692.4150390625 4.61 - -RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 -XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071395874023 18300.72265625 14.83 @@ -5314,42 +2658,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -102.055488586426 3576.6201171875 2.29 -106.050354003906 46062.7578125 29.46 -114.09162902832 24265.951171875 15.52 -116.034889221191 3464.34204101562 2.22 -116.070938110352 47780.54296875 30.56 -118.086624145508 18764.42578125 12 -120.065841674805 5843.3857421875 3.74 -125.10701751709 6236.45361328125 3.99 -143.081573486328 16498.578125 10.55 -145.061111450195 4047.91162109375 2.59 -155.11897277832 3734.548828125 2.39 -157.060852050781 18543.07421875 11.86 -159.112808227539 156353.765625 100 -161.092071533203 46908.3671875 30 -173.128387451172 70398.625 45.03 -175.071090698242 33748.87890625 21.58 -183.11262512207 4677.25048828125 2.99 -187.107650756836 12120.2392578125 7.75 -189.086807250977 20967.38671875 13.41 -193.081909179688 63796.453125 40.8 -201.123672485352 34563.19140625 22.11 -205.117584228516 26845.326171875 17.17 -208.270767211914 3350.55541992188 2.14 -255.378860473633 3034.83129882812 1.94 -276.966583251953 3468.1474609375 2.22 -304.058044433594 3342.54663085938 2.14 -304.39501953125 3399.11840820312 2.17 - -RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 -XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055488586426 3576.6201171875 2.29 @@ -5384,40 +2693,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -106.050323486328 74894.4453125 61.29 -112.64949798584 2889.20166015625 2.36 -116.070846557617 37102.015625 30.36 -118.086418151855 6624.6845703125 5.42 -125.107727050781 4460.64892578125 3.65 -143.081680297852 16651.744140625 13.63 -155.118011474609 5382.689453125 4.41 -157.061019897461 29957.42578125 24.52 -159.113739013672 3697.47241210938 3.03 -161.092239379883 22938.021484375 18.77 -166.177749633789 2888.244140625 2.36 -171.077407836914 4816.36328125 3.94 -173.128509521484 108080.40625 88.45 -175.071166992188 53143.015625 43.49 -183.112609863281 5233.77685546875 4.28 -189.08740234375 17957.861328125 14.7 -193.082046508789 122190.5546875 100 -198.921890258789 3008.00170898438 2.46 -201.122833251953 43605.234375 35.69 -202.244415283203 3381.41357421875 2.77 -205.118576049805 14258.4404296875 11.67 -207.097396850586 3845.00024414062 3.15 -219.135238647461 3163.32836914062 2.59 -270.143188476562 3606.33642578125 2.95 -309.902038574219 3108.3212890625 2.54 - -RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 -XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 106.050323486328 74894.4453125 61.29 @@ -5450,24 +2726,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -133.049545288086 5159.76806640625 0.38 -155.031463623047 6253.12939453125 0.46 -156.391296386719 3223.2578125 0.24 -174.132141113281 6437.02978515625 0.47 -175.02262878418 1363466.75 100 -193.032424926758 3446.2578125 0.25 -193.298492431641 2871.95751953125 0.21 -216.04899597168 22096.67578125 1.62 -307.064575195312 124718.9375 9.15 - -RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 133.049545288086 5159.76806640625 0.38 @@ -5484,25 +2743,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -118.766929626465 2792.95947265625 0.22 -133.049179077148 4814.24609375 0.39 -155.032363891602 3902.88134765625 0.31 -173.128509521484 4659.6298828125 0.37 -174.131713867188 16377.5361328125 1.32 -175.022659301758 1243427.75 100 -194.809097290039 2825.58129882812 0.23 -216.04899597168 16765.642578125 1.35 -294.689575195312 3187.49096679688 0.26 -307.065185546875 100591.7265625 8.09 - -RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 118.766929626465 2792.95947265625 0.22 @@ -5520,54 +2761,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 39 -PK$PEAK: m/z int. rel.int. -101.071449279785 48478.1953125 7.27 -102.055252075195 7670.65087890625 1.15 -107.049453735352 45553.19921875 6.83 -110.155097961426 2676.5810546875 0.4 -112.037208557129 93422.6875 14.01 -118.064765930176 5521.37060546875 0.83 -119.049392700195 170980.6875 25.64 -128.505966186523 2817.84057617188 0.42 -129.102386474609 19331.947265625 2.9 -130.049987792969 634170.25 95.11 -130.086410522461 27528.513671875 4.13 -136.075637817383 666770.345214844 100 -140.068084716797 6223.75146484375 0.93 -142.047698974609 4177.8212890625 0.63 -147.044296264648 79662.3125 11.95 -147.076385498047 580076.5625 87 -147.112426757812 29871.99609375 4.48 -150.052597045898 58786.20703125 8.82 -164.070419311523 6033.85009765625 0.9 -165.054351806641 4315.41455078125 0.65 -171.076309204102 4954.19189453125 0.74 -181.097259521484 39991.01171875 6 -182.080657958984 3655.09594726562 0.55 -195.074569702148 17532.904296875 2.63 -202.086074829102 6956.16845703125 1.04 -208.992401123047 3394.27856445312 0.51 -211.104736328125 10040.5458984375 1.51 -213.083847045898 15632.0244140625 2.34 -221.125839233398 5832.0478515625 0.87 -239.136581420898 117392.2734375 17.61 -248.093536376953 5122.92138671875 0.77 -258.075561523438 4643.25 0.7 -266.110534667969 46120.03125 6.92 -274.932250976562 3154.478515625 0.47 -276.086181640625 35498.7421875 5.32 -293.112335205078 16164.1708984375 2.42 -304.273651123047 2863.95190429688 0.43 -310.14013671875 39121.29296875 5.87 -310.173431396484 160963.647949219 24.14 - -RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 101.071449279785 48478.1953125 7.27 @@ -5614,35 +2808,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. -112.037353515625 76872.484375 23.39 -122.226097106934 2590.57788085938 0.79 -136.075698852539 2975.9716796875 0.91 -140.068496704102 13813.8818359375 4.2 -150.052734375 64153.66796875 19.52 -150.443908691406 2979.03173828125 0.91 -152.053649902344 6134.9091796875 1.87 -161.502365112305 2828.345703125 0.86 -211.104782104492 17736.466796875 5.4 -221.125762939453 5041.767578125 1.53 -231.580581665039 2973.04028320312 0.9 -234.454711914062 2736.16625976562 0.83 -239.136474609375 120187.484375 36.57 -241.37614440918 3378.51806640625 1.03 -245.100341796875 3069.955078125 0.93 -250.42936706543 2767.24926757812 0.84 -283.275482177734 3348.0849609375 1.02 -292.165405273438 3616.77392578125 1.1 -310.173583984375 328608.09375 100 -332.187194824219 2774.29077148438 0.84 - -RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 112.037353515625 76872.484375 23.39 @@ -5670,59 +2836,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 44 -PK$PEAK: m/z int. rel.int. -102.055362701416 51459.5166015625 4.37 -103.05436706543 7600.23388671875 0.65 -107.049392700195 12013.4572753906 1.02 -109.065208435059 5418.91796875 0.46 -119.049427032471 215712.8203125 18.32 -120.052780151367 7634.90185546875 0.65 -121.065139770508 9486.77734375 0.81 -123.044288635254 363588.353515625 30.87 -125.070899963379 4262.61376953125 0.36 -130.0498046875 145157.779296875 12.33 -131.053817749023 35711.140625 3.03 -136.075729370117 1177616.46875 100 -137.061065673828 4383.38623046875 0.37 -137.079177856445 113667.5234375 9.65 -147.043998718262 180806.435546875 15.35 -147.076293945312 62146.0859375 5.28 -148.047470092773 6516.5263671875 0.55 -148.060165405273 5060.16064453125 0.43 -148.080047607422 35857.18359375 3.04 -148.084915161133 2965.43701171875 0.25 -151.880661010742 4251.25390625 0.36 -153.065856933594 15198.3740234375 1.29 -159.057067871094 2885.26391601562 0.25 -165.054618835449 766630.6171875 65.1 -166.294631958008 4826.2314453125 0.41 -182.081176757812 412447.921875 35.02 -192.803115844727 2815.35791015625 0.24 -202.086036682129 148282.361328125 12.59 -202.100662231445 5722.71240234375 0.49 -208.105499267578 5755.10595703125 0.49 -212.064331054688 61784.80859375 5.25 -247.107452392578 215120.8125 18.27 -248.091522216797 136433.484375 11.59 -248.334350585938 4942.72265625 0.42 -250.001190185547 4457.26806640625 0.38 -261.415008544922 3475.93676757812 0.3 -275.164428710938 4258.0537109375 0.36 -290.621398925781 4374.6171875 0.37 -293.112396240234 32461.78125 2.76 -294.096374511719 93190.0859375 7.91 -294.107330322266 3196.60620117188 0.27 -297.643768310547 3068.45141601562 0.26 -311.131652832031 58676.25390625 4.98 -311.13720703125 3376.45483398438 0.29 - -RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 -XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 102.055362701416 51459.5166015625 4.37 @@ -5774,59 +2888,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 44 -PK$PEAK: m/z int. rel.int. -102.048942565918 4303.8115234375 0.57 -102.055355072021 46740.2626953125 6.19 -107.049228668213 11606.0541992188 1.54 -114.61727142334 2876.46118164062 0.38 -119.049373626709 143069.1875 18.95 -119.307312011719 3252.21557617188 0.43 -120.052795410156 13018.21875 1.72 -121.065002441406 12987.8896484375 1.72 -123.044254302979 208349.65625 27.6 -125.071250915527 6366.970703125 0.84 -130.050018310547 172159.390625 22.81 -131.053527832031 22450.779296875 2.97 -134.996307373047 3666.89208984375 0.49 -136.075721740723 754809.5625 100 -137.060455322266 3380.46362304688 0.45 -137.079238891602 73919.7890625 9.79 -147.043998718262 116102.9453125 15.38 -147.076248168945 30451.986328125 4.03 -148.079696655273 18641.900390625 2.47 -153.065795898438 16919.931640625 2.24 -155.041900634766 2950.26489257812 0.39 -165.040451049805 6191.5 0.82 -165.054618835449 464759.328125 61.57 -173.486709594727 3112.88696289062 0.41 -176.294235229492 3482.40258789062 0.46 -182.081199645996 293733.625 38.91 -202.086235046387 92862.9609375 12.3 -208.10578918457 6299.55322265625 0.83 -212.064117431641 20118.21875 2.67 -212.546920776367 3294.35961914062 0.44 -215.030548095703 2844.96044921875 0.38 -219.112503051758 3053.4462890625 0.4 -220.097061157227 4142.263671875 0.55 -225.296691894531 3369.232421875 0.45 -246.04460144043 4092.14892578125 0.54 -247.107719421387 105158.956542969 13.93 -248.091094970703 87041.5234375 11.53 -266.758697509766 3608.98876953125 0.48 -293.114105224609 29779.12890625 3.95 -294.096649169922 58689.56640625 7.78 -311.13134765625 28442.384765625 3.77 -311.138702392578 3576.6796875 0.47 -313.788848876953 3409.77734375 0.45 -320.026641845703 3267.57104492188 0.43 - -RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 -XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 102.048942565918 4303.8115234375 0.57 @@ -5878,27 +2940,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -101.695213317871 3385.59912109375 42.51 -123.04426574707 3538.955078125 44.44 -126.253456115723 3662.13037109375 45.98 -136.07536315918 5355.38623046875 67.25 -145.595932006836 3384.28491210938 42.5 -165.05485534668 7963.8818359375 100 -182.080932617188 4217.93798828125 52.96 -183.308929443359 3979.28833007812 49.97 -190.214126586914 3634.75854492188 45.64 -275.897308349609 4505.84912109375 56.58 -313.157958984375 4618.80029296875 58 -324.759063720703 3623.89794921875 45.5 - -RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 101.695213317871 3385.59912109375 42.51 @@ -5918,26 +2960,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -101.525428771973 4244.95068359375 26.63 -119.048828125 4152.005859375 26.04 -123.043998718262 4032.08984375 25.29 -124.907073974609 4038.091796875 25.33 -130.359146118164 3944.45581054688 24.74 -136.075454711914 9064.216796875 56.86 -150.716735839844 4027.36254882812 25.26 -165.054809570312 15942.01171875 100 -285.324310302734 4988.541015625 31.29 -313.157501220703 6084.83349609375 38.17 -329.386474609375 3902.72241210938 24.48 - -RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 26.63 @@ -5956,74 +2979,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 59 -PK$PEAK: m/z int. rel.int. -100.000617980957 2764.93823242188 1.39 -101.071342468262 52776.33203125 26.46 -110.060340881348 24591.759765625 12.33 -111.924682617188 2987.87060546875 1.5 -113.071136474609 3521.54345703125 1.77 -113.107749938965 4745.8115234375 2.38 -116.03458404541 7157.07080078125 3.59 -118.086532592773 152523.0625 76.46 -124.039489746094 95420.796875 47.83 -124.0751953125 5830.203125 2.92 -125.355590820312 2952.05908203125 1.48 -127.08674621582 14919.6650390625 7.48 -129.065933227539 16939.873046875 8.49 -129.102073669434 5174.90893554688 2.59 -129.56950378418 3229.58862304688 1.62 -131.118225097656 17803.7077636719 8.92 -133.050811767578 7192.8984375 3.61 -133.060806274414 179811.671875 90.14 -138.091178894043 11768.0251464844 5.9 -141.065505981445 5540.62353515625 2.78 -141.102127075195 18097.263671875 9.07 -141.112274169922 3000.49243164062 1.5 -143.117965698242 4690.75146484375 2.35 -145.060546875 39804.20703125 19.95 -154.09748840332 199481.4375 100 -154.110397338867 6653.892578125 3.34 -155.015762329102 4930.830078125 2.47 -155.081466674805 134560.96875 67.46 -155.117683410645 9135.45166015625 4.58 -155.152099609375 3026.45239257812 1.52 -157.133438110352 94024.890625 47.13 -158.092193603516 6244.7109375 3.13 -169.060424804688 5067.861328125 2.54 -170.044631958008 96956.9140625 48.6 -172.10791015625 36266.9609375 18.18 -178.415512084961 2798.56494140625 1.4 -182.092483520508 98820.796875 49.54 -182.128387451172 56813.08203125 28.48 -183.076568603516 32172.50390625 16.13 -183.112602233887 49895.705078125 25.01 -185.128265380859 24880.546875 12.47 -186.08716583252 24211.0078125 12.14 -187.071311950684 88360.20703125 44.29 -189.123641967773 17734.556640625 8.89 -196.948913574219 2996.55834960938 1.5 -200.103057861328 19847.759765625 9.95 -200.139114379883 16344.5825195312 8.19 -201.124221801758 4613.8994140625 2.31 -204.097801208496 76574.49609375 38.39 -208.096878051758 5119.6318359375 2.57 -210.124572753906 14695.6591796875 7.37 -211.107757568359 18789.5859375 9.42 -225.123199462891 4797.7587890625 2.41 -228.134841918945 26519.537109375 13.29 -245.35807800293 3679.95971679688 1.84 -255.133773803711 6747.7666015625 3.38 -272.159423828125 10641.6845703125 5.33 -299.171508789062 68947.8515625 34.56 -317.116455078125 4209.64306640625 2.11 - -RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 -AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 -XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 100.000617980957 2764.93823242188 1.39 @@ -6090,72 +3046,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 57 -PK$PEAK: m/z int. rel.int. -101.07137298584 142424.026367188 20.63 -101.206703186035 3570.3681640625 0.52 -102.055252075195 27374.044921875 3.96 -108.080657958984 4892.19140625 0.71 -110.071418762207 3555.12036132812 0.51 -110.096794128418 54158.46875 7.84 -110.366577148438 3414.05200195312 0.49 -112.07600402832 36202.1142578125 5.24 -112.1123046875 27374.921875 3.96 -113.071319580078 5805.10498046875 0.84 -118.08650970459 23935.267578125 3.47 -120.065795898438 58136.41796875 8.42 -122.827262878418 3484.9326171875 0.5 -128.107086181641 210197.671875 30.44 -129.102355957031 82072.0234375 11.89 -130.049896240234 16937.451171875 2.45 -130.086380004883 199416.578125 28.88 -138.091171264648 7357.27392578125 1.07 -140.070541381836 5268.96630859375 0.76 -141.065765380859 4294.599609375 0.62 -142.122650146484 7350.7763671875 1.06 -144.101974487305 3663.02099609375 0.53 -145.727447509766 2849.14697265625 0.41 -155.117385864258 29359.177734375 4.25 -155.1181640625 6593.67626953125 0.95 -155.306137084961 2754.38598632812 0.4 -156.077651977539 3957.36669921875 0.57 -157.097229003906 26848.1309814453 3.89 -159.076278686523 6903.923828125 1 -165.269470214844 2941.64770507812 0.43 -173.128372192383 690476.158203125 100 -175.107727050781 91529.421875 13.26 -183.112777709961 4876.37744140625 0.71 -185.092567443848 10005.0098876953 1.45 -187.14387512207 13825.490234375 2 -189.085006713867 4207.75341796875 0.61 -196.677001953125 3836.27905273438 0.56 -201.123428344727 73593.9106445312 10.66 -201.141998291016 4870.205078125 0.71 -203.102630615234 43762.265625 6.34 -206.069625854492 3313.53002929688 0.48 -207.098205566406 13862.3974609375 2.01 -212.083724975586 2866.78637695312 0.42 -219.133544921875 27715.28515625 4.01 -221.113983154297 5093.689453125 0.74 -224.081085205078 4853.96435546875 0.7 -229.116897583008 2883.51318359375 0.42 -237.601058959961 2892.41748046875 0.42 -241.118682861328 6213.60546875 0.9 -258.146148681641 25527.23828125 3.7 -259.129089355469 6648.86767578125 0.96 -263.309234619141 3296.20361328125 0.48 -302.170257568359 15380.2099609375 2.23 -304.179077148438 2929.642578125 0.42 -307.448608398438 2918.53735351562 0.42 -320.157135009766 5962.02001953125 0.86 -343.174377441406 4363.37353515625 0.63 - -RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 101.07137298584 142424.026367188 20.63 @@ -6220,69 +3111,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 54 -PK$PEAK: m/z int. rel.int. -100.63224029541 2963.869140625 0.38 -101.071418762207 155925.477294922 19.93 -102.055290222168 22224.041015625 2.84 -108.081634521484 10953.9453125 1.4 -110.07160949707 5812.294921875 0.74 -110.096832275391 50952.4140625 6.51 -112.075973510742 33902.9326171875 4.33 -112.112701416016 25964.544921875 3.32 -112.67554473877 3376.37451171875 0.43 -113.071075439453 3899.54760742188 0.5 -118.086494445801 18225.576171875 2.33 -120.065811157227 55594.7109375 7.11 -128.10710144043 230023.0625 29.4 -128.354934692383 3170.56494140625 0.41 -129.102340698242 105016.234375 13.42 -130.050064086914 9219.92553710938 1.18 -130.086288452148 215253.265625 27.51 -131.081161499023 3706.05786132812 0.47 -136.075912475586 3415.15625 0.44 -138.090942382812 13147.5576171875 1.68 -141.066040039062 5142.6689453125 0.66 -142.122909545898 6801.337890625 0.87 -144.102233886719 3282.51245117188 0.42 -146.079727172852 3270.75537109375 0.42 -155.116928100586 3101.03540039062 0.4 -155.118057250977 32112.998046875 4.1 -156.076416015625 4794.39697265625 0.61 -156.100448608398 3721.38208007812 0.48 -157.097007751465 24775.6148681641 3.17 -159.07682800293 12444.0556640625 1.59 -169.59992980957 2906.36572265625 0.37 -171.077926635742 3279.56762695312 0.42 -173.128379821777 782328.752929688 100 -175.107559204102 105894.828125 13.54 -183.112289428711 5501.28271484375 0.7 -185.092109680176 7670.46264648438 0.98 -185.542449951172 2855.73461914062 0.37 -185.871612548828 3396.39013671875 0.43 -187.072006225586 5646.04931640625 0.72 -187.14453125 13237.7275390625 1.69 -201.123558044434 90016.916015625 11.51 -203.103271484375 37406.94921875 4.78 -206.911346435547 3781.48364257812 0.48 -207.097763061523 12926.41796875 1.65 -219.134170532227 27957.478515625 3.57 -224.080871582031 4288.7607421875 0.55 -258.145782470703 27850.513671875 3.56 -259.127563476562 6199.59521484375 0.79 -265.652374267578 3211.76806640625 0.41 -276.698638916016 3204.525390625 0.41 -279.226867675781 3227.61767578125 0.41 -291.824340820312 2872.27758789062 0.37 -302.171600341797 14686.783203125 1.88 -342.055236816406 3642.53344726562 0.47 - -RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 100.63224029541 2963.869140625 0.38 @@ -6344,19 +3173,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -129.365707397461 3141.83325195312 52.63 -155.72932434082 2785.9228515625 46.67 -190.997634887695 3309.103515625 55.44 -323.039398193359 5969.2158203125 100 - -RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 129.365707397461 3141.83325195312 52.63 @@ -6368,31 +3185,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -106.13370513916 3051.279296875 23.05 -128.50553894043 3386.35693359375 25.58 -137.635299682617 2781.98217773438 21.02 -144.017776489258 2624.34545898438 19.83 -153.065856933594 2935.0458984375 22.17 -174.750671386719 2664.54467773438 20.13 -179.621505737305 2628.43286132812 19.86 -190.996322631836 6637.37841796875 50.14 -211.282440185547 2709.78198242188 20.47 -212.091339111328 2775.75756835938 20.97 -222.567947387695 2769.4775390625 20.92 -256.982543945312 3841.45336914062 29.02 -305.012542724609 5284.28857421875 39.92 -323.039276123047 13236.58203125 100 -344.520050048828 3327.75537109375 25.14 -348.558624267578 3066.99365234375 23.17 - -RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 106.13370513916 3051.279296875 23.05 @@ -6416,23 +3209,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 XCMS groupid (grpid): 429 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -110.071594238281 18136.025390625 100 -111.771446228027 2785.8037109375 15.36 -117.990272521973 2784.25244140625 15.35 -156.076690673828 14272.5439453125 78.7 -165.825180053711 2898.11499023438 15.98 -202.852157592773 3820.03295898438 21.06 -255.132080078125 4374.06005859375 24.12 -309.125244140625 6484.82861328125 35.76 - -RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 -AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 -XCMS groupid (grpid): 429 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071594238281 18136.025390625 100 @@ -6448,21 +3225,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -102.05542755127 26123.17578125 43.2 -109.076393127441 4476.58837890625 7.4 -157.133689880371 51649.9677734375 85.42 -201.086990356445 60467.7214355469 100 -219.097457885742 39047.7158203125 64.58 -233.113204956055 43104.4912109375 71.29 - -RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 -AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 -XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 102.05542755127 26123.17578125 43.2 @@ -6476,19 +3239,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -102.055435180664 27922.4780273438 36.54 -130.049758911133 24178.3735351562 31.64 -157.133659362793 76408.0869140625 100 -233.113571166992 44630.1259765625 58.41 - -RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 -AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 -XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 102.055435180664 27922.4780273438 36.54 @@ -6500,55 +3251,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 40 -PK$PEAK: m/z int. rel.int. -102.055374145508 34924.125 11.94 -105.638916015625 2670.29809570312 0.91 -115.054656982422 6235.50390625 2.13 -117.057525634766 7535.74072265625 2.58 -117.070014953613 3981.421875 1.36 -118.06526184082 3313.49340820312 1.13 -130.050109863281 5298.71533203125 1.81 -130.065170288086 154406.5 52.78 -130.162689208984 3056.7685546875 1.04 -132.071838378906 3012.13842773438 1.03 -132.081115722656 124344.254394531 42.51 -132.654556274414 3404.462890625 1.16 -142.065338134766 21583.1640625 7.38 -144.081016540527 114671.080444336 39.2 -146.03205871582 3363.439453125 1.15 -148.061050415039 5300.45068359375 1.81 -159.091682434082 292531.884277344 100 -160.075546264648 34526.1875 11.8 -160.095016479492 10559.4853515625 3.61 -161.097595214844 4805.8994140625 1.64 -170.059982299805 211147.203125 72.18 -170.158843994141 3004.7626953125 1.03 -172.07551574707 4901.2236328125 1.68 -182.887130737305 3075.35620117188 1.05 -185.055389404297 3717.88793945312 1.27 -187.143936157227 3376.67846679688 1.15 -188.070907592773 6617.0166015625 2.26 -194.829803466797 3063.95654296875 1.05 -200.221343994141 3180.76538085938 1.09 -237.655975341797 2828.33325195312 0.97 -271.107147216797 3924.17333984375 1.34 -278.594848632812 3003.77319335938 1.03 -290.107299804688 6318.23876953125 2.16 -292.225799560547 2910.02954101562 0.99 -299.102294921875 15727.2548828125 5.38 -317.113159179688 89027.9609375 30.43 -319.119873046875 3982.1943359375 1.36 -326.211242675781 3113.96240234375 1.06 -341.972106933594 3192.58032226562 1.09 -347.064605712891 3606.46557617188 1.23 - -RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 -AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 -XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 102.055374145508 34924.125 11.94 @@ -6596,45 +3299,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 30 -PK$PEAK: m/z int. rel.int. -102.039459228516 3126.5771484375 1.66 -102.05541229248 22925.572265625 12.18 -115.054595947266 4878.6552734375 2.59 -117.05744934082 4621.91650390625 2.46 -130.050003051758 4437.884765625 2.36 -130.065055847168 50121.8770751953 26.63 -132.080993652344 80571.0190429688 42.81 -134.146469116211 3342.78857421875 1.78 -142.065338134766 25176.822265625 13.38 -142.121871948242 2997.10668945312 1.59 -144.080917358398 76872.9123535156 40.85 -156.029846191406 3091.78295898438 1.64 -159.091720581055 188204.9296875 100 -160.075439453125 19693.373046875 10.46 -160.094833374023 12418.2783203125 6.6 -170.059867858887 65065.7559814453 34.57 -171.062759399414 3257.57153320312 1.73 -175.081741333008 3287.94970703125 1.75 -185.056060791016 4413.828125 2.35 -187.143753051758 3404.30590820312 1.81 -188.07096862793 4698.71533203125 2.5 -211.62971496582 2979.23071289062 1.58 -237.822662353516 3933.26025390625 2.09 -243.971221923828 3058.2705078125 1.62 -267.561004638672 3180.29345703125 1.69 -275.105682373047 4434.3291015625 2.36 -290.108581542969 7415.12744140625 3.94 -299.102355957031 15771.7763671875 8.38 -317.112731933594 53765.765625 28.57 -331.68310546875 3073.66259765625 1.63 - -RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 -AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 -XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 102.039459228516 3126.5771484375 1.66 @@ -6672,38 +3337,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 XCMS groupid (grpid): 451 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -109.028854370117 77211.3671875 100 -112.417579650879 2861.51879882812 3.71 -116.994819641113 14928.2919921875 19.33 -120.833572387695 2670.53662109375 3.46 -124.93717956543 4491.90380859375 5.82 -127.038955688477 18605.169921875 24.1 -140.010711669922 17025.10546875 22.05 -142.948211669922 6705.46044921875 8.68 -145.049789428711 6557.4921875 8.49 -162.45671081543 3080.2978515625 3.99 -163.060287475586 22311.455078125 28.9 -164.930374145508 42782.25390625 55.41 -173.020812988281 63736.734375 82.55 -178.944793701172 22036.150390625 28.54 -215.009567260742 14709.431640625 19.05 -218.967132568359 51529.28515625 66.74 -236.957992553711 29484.544921875 38.19 -244.980163574219 4468.62158203125 5.79 -261.036590576172 47865.4765625 61.99 -273.154998779297 3246.16064453125 4.2 -276.924835205078 5296.65771484375 6.86 -316.950531005859 7445.36279296875 9.64 -335.071899414062 3603.01391601562 4.67 - -RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 -AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 -XCMS groupid (grpid): 451 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 109.028854370117 77211.3671875 100 @@ -6734,51 +3368,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 36 -PK$PEAK: m/z int. rel.int. -101.071441650391 38855.85546875 15.57 -102.055362701416 15487.4990234375 6.2 -106.050285339355 66337.3125 26.57 -120.065902709961 29009.529296875 11.62 -129.066116333008 60496.7890625 24.23 -129.102470397949 10048.8530273438 4.03 -130.050033569336 20780.3076171875 8.32 -131.117866516113 46905.7756347656 18.79 -133.060775756836 12427.3515625 4.98 -136.061645507812 90744.3984375 36.35 -138.091415405273 14158.41796875 5.67 -147.076156616211 5174.88916015625 2.07 -154.049865722656 16886.4985351562 6.76 -157.061103820801 11410.8273925781 4.57 -169.133522033691 34432.833984375 13.79 -171.075454711914 14816.5717773438 5.94 -173.128326416016 10818.0096435547 4.33 -183.113021850586 27507.544921875 11.02 -187.144248962402 44250.6684570312 17.73 -196.144470214844 249633.48046875 100 -197.128448486328 104142.390625 41.72 -199.071197509766 12615.224609375 5.05 -200.05534362793 19542.0102539062 7.83 -200.139198303223 16877.7907714844 6.76 -211.107528686523 22957.8161621094 9.2 -214.154998779297 81418.5380859375 32.62 -216.097595214844 94867.9609375 38 -217.081878662109 45287.48046875 18.14 -224.139167785645 42035.3784179688 16.84 -225.123306274414 20626.63671875 8.26 -228.134223937988 7684.0546875 3.08 -230.113746643066 16533.8125 6.62 -234.108215332031 17959.0493164062 7.19 -242.15062713623 17147.7495117188 6.87 -329.181610107422 16518.06640625 6.62 -347.136184692383 4085.76953125 1.64 - -RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 -AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 -XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 101.071441650391 38855.85546875 15.57 @@ -6822,49 +3412,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 34 -PK$PEAK: m/z int. rel.int. -101.071472167969 45171.87890625 15.13 -102.055507659912 11715.1706542969 3.92 -106.050277709961 94428.2109375 31.63 -119.081886291504 20982.5908203125 7.03 -120.065902709961 44412.1796875 14.88 -129.065979003906 17099.861328125 5.73 -129.10262298584 6296.30126953125 2.11 -130.049995422363 43451.9609375 14.55 -131.117980957031 70131.5363769531 23.49 -133.060958862305 7111.97705078125 2.38 -136.061737060547 77739.6875 26.04 -138.091125488281 20410.3193359375 6.84 -142.123107910156 4127.76293945312 1.38 -147.076416015625 37106.916015625 12.43 -155.117904663086 11958.1408691406 4.01 -169.133430480957 38866.642578125 13.02 -171.076217651367 17129.9819335938 5.74 -173.128471374512 27745.3078613281 9.29 -183.112846374512 22428.4895019531 7.51 -187.144104003906 26486.3369140625 8.87 -195.076560974121 4683.19836425781 1.57 -196.144493103027 298536.97265625 100 -197.127998352051 244996.711914062 82.07 -199.071243286133 31779.052734375 10.64 -200.139312744141 21929.404296875 7.35 -211.108215332031 27270.3000488281 9.13 -214.154899597168 117050.339355469 39.21 -216.097808837891 64064.9287109375 21.46 -217.081855773926 51523.7978515625 17.26 -225.123397827148 34381.244140625 11.52 -228.13459777832 7211.38134765625 2.42 -234.108520507812 27310.677734375 9.15 -242.149490356445 26381.802734375 8.84 -329.181365966797 6031.48583984375 2.02 - -RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 -AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 -XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 101.071472167969 45171.87890625 15.13 @@ -6906,34 +3454,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -105.000904083252 16339.5595703125 2.95 -105.978302001953 16388.6499023438 2.96 -117.996154785156 6805.88110351562 1.23 -120.081001281738 12795.6015625 2.31 -122.027229309082 553689.875 100 -130.049987792969 83805.9453125 15.14 -131.993957519531 7682.41979980469 1.39 -153.065650939941 19282.65625 3.48 -155.081192016602 14691.1552734375 2.65 -177.999130249023 88241.15625 15.94 -181.060745239258 13317.8837890625 2.41 -185.037841796875 56057.61328125 10.12 -195.025650024414 155284.953125 28.05 -199.071708679199 22317.4033203125 4.03 -205.994300842285 15936.7641601562 2.88 -223.020401000977 77419.640625 13.98 -231.043319702148 218621.484375 39.48 -289.030120849609 19431.6870117188 3.51 -335.035934448242 6131.04125976562 1.11 - -RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 -AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 -XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 105.000904083252 16339.5595703125 2.95 @@ -6960,36 +3481,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -102.055809020996 3488.69775390625 0.63 -105.00089263916 16334.1181640625 2.96 -105.978260040283 15315.5444335938 2.77 -114.001266479492 4553.93688964844 0.82 -117.995872497559 6745.97436523438 1.22 -120.081207275391 13251.1450195312 2.4 -122.027244567871 552551.75 100 -130.050048828125 89298.3984375 16.16 -153.065902709961 21011.271484375 3.8 -155.081451416016 13185.5791015625 2.39 -159.021842956543 3775.62109375 0.68 -177.998962402344 79399.4765625 14.37 -181.061080932617 6710.4765625 1.21 -185.03791809082 60947.17578125 11.03 -195.025588989258 165717.125 29.99 -199.071365356445 30928.1953125 5.6 -205.993774414062 10139.4860839844 1.84 -223.020645141602 73948.546875 13.38 -231.04328918457 206556.171875 37.38 -289.031402587891 22851.3984375 4.14 -335.03662109375 9595.59008789062 1.74 - -RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 -AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 -XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.055809020996 3488.69775390625 0.63 @@ -7018,100 +3510,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 513 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 85 -PK$PEAK: m/z int. rel.int. -100.039588928223 12111.5087890625 4.67 -107.049629211426 4299.3486328125 1.66 -110.023170471191 3329.40161132812 1.28 -113.107704162598 4920.34716796875 1.9 -116.034530639648 7970.45849609375 3.07 -116.070457458496 3458.05126953125 1.33 -116.985847473145 13577.693359375 5.23 -119.073257446289 52893.6640625 20.38 -130.049957275391 20132.3671875 7.76 -133.060897827148 144405.171875 55.65 -134.060043334961 17994.07421875 6.93 -134.981506347656 5619.01708984375 2.17 -135.068466186523 23966.64453125 9.24 -138.09162902832 13969.5419921875 5.38 -141.102188110352 37979.31640625 14.64 -143.118011474609 7567.67626953125 2.92 -147.076568603516 19166.4921875 7.39 -155.117233276367 6305.6201171875 2.43 -156.102005004883 36974.96875 14.25 -158.013305664062 4057.98681640625 1.56 -165.070190429688 5099.9306640625 1.97 -171.112991333008 4143.97216796875 1.6 -173.092239379883 15757.16796875 6.07 -179.085739135742 7024.31640625 2.71 -181.064788818359 5268.21240234375 2.03 -181.101837158203 5614.2802734375 2.16 -183.080139160156 12282.3447265625 4.73 -183.113555908203 29961.744140625 11.55 -184.096923828125 12666.150390625 4.88 -187.075881958008 4133.361328125 1.59 -187.142852783203 3805.51293945312 1.47 -188.072265625 11006.3916015625 4.24 -189.04345703125 4672.9296875 1.8 -191.085342407227 22742.767578125 8.76 -194.072357177734 13341.189453125 5.14 -195.080490112305 19792.763671875 7.63 -201.123229980469 259482.203125 100 -207.079467773438 39465.890625 15.21 -209.096343994141 56589.96875 21.81 -210.067993164062 4406.3505859375 1.7 -211.075164794922 20023.044921875 7.72 -213.090377807617 18122.58984375 6.98 -215.072402954102 3484.60229492188 1.34 -219.079452514648 26361.6953125 10.16 -221.060852050781 4412.328125 1.7 -222.067459106445 3540.63134765625 1.36 -223.074951171875 7758.408203125 2.99 -224.080169677734 7972.9208984375 3.07 -225.090362548828 25800.498046875 9.94 -229.083251953125 3768.3662109375 1.45 -229.118225097656 12735.6953125 4.91 -230.070190429688 5364.15283203125 2.07 -235.075057983398 126146.1484375 48.61 -237.090667724609 160906.78125 62.01 -239.069213867188 14495.7060546875 5.59 -240.101486206055 4774.25439453125 1.84 -241.085800170898 46825.71484375 18.05 -242.118072509766 7847.2568359375 3.02 -248.07975769043 6978.37646484375 2.69 -248.124008178711 5452.91552734375 2.1 -252.101409912109 75927.4921875 29.26 -253.086029052734 26955.53515625 10.39 -254.117233276367 172187.140625 66.36 -256.095886230469 16094.89453125 6.2 -256.129821777344 3579.3505859375 1.38 -257.084869384766 6229.66748046875 2.4 -263.070037841797 17579.080078125 6.77 -265.084991455078 22661.712890625 8.73 -269.128082275391 117529.4765625 45.29 -270.111968994141 75451.5546875 29.08 -271.095458984375 6631.2734375 2.56 -280.097412109375 8217.4287109375 3.17 -281.081176757812 37312.8984375 14.38 -281.109832763672 5784.72265625 2.23 -283.096374511719 65701.3984375 25.32 -298.107055664062 90345.890625 34.82 -299.091491699219 8044.08203125 3.1 -300.122497558594 13494.9658203125 5.2 -315.133636474609 233480.109375 89.98 -316.117401123047 35712.87890625 13.76 -319.153411865234 5623.4189453125 2.17 -327.087799072266 5716.10888671875 2.2 -343.513671875 4175.29833984375 1.61 -344.113220214844 18831.517578125 7.26 -361.139190673828 34313.515625 13.22 - -RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 -XCMS groupid (grpid): 513 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 100.039588928223 12111.5087890625 4.67 @@ -7204,37 +3603,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. -101.071388244629 21639.20703125 9.06 -102.055397033691 133039.03125 55.68 -116.071235656738 6828.22705078125 2.86 -120.065765380859 130987.234375 54.82 -130.049713134766 31560.658203125 13.21 -140.070526123047 15615.0712890625 6.53 -142.122497558594 13916.052734375 5.82 -143.118209838867 4314.509765625 1.81 -148.060516357422 5441.0029296875 2.28 -152.107116699219 3751.466796875 1.57 -170.118240356445 7807.0615234375 3.27 -185.091690063477 8135.95751953125 3.4 -187.144073486328 89444.8828125 37.43 -197.12907409668 16842.912109375 7.05 -213.086547851562 81395.3359375 34.06 -215.138931274414 238945.421875 100 -231.097518920898 133114.140625 55.71 -231.119110107422 6252.3779296875 2.62 -231.143371582031 3239.9208984375 1.36 -242.328903198242 3181.13891601562 1.33 -243.133941650391 51009.54296875 21.35 -249.107604980469 10863.931640625 4.55 - -RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.071388244629 21639.20703125 9.06 @@ -7264,38 +3633,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -101.071533203125 23256.37109375 10.65 -102.055381774902 115666.3125 52.95 -102.202476501465 3083.99609375 1.41 -112.222114562988 3042.80590820312 1.39 -120.065734863281 114522.625 52.43 -130.049789428711 26518.72265625 12.14 -140.070571899414 7451.79248046875 3.41 -142.122940063477 7232.68798828125 3.31 -143.118148803711 3675.23364257812 1.68 -148.061187744141 3808.60888671875 1.74 -154.849838256836 3004.14819335938 1.38 -169.06022644043 4621.54443359375 2.12 -170.11799621582 7611.681640625 3.48 -185.09260559082 14651.4423828125 6.71 -187.144119262695 120661.4453125 55.24 -197.129119873047 4198.2587890625 1.92 -202.127166748047 4503.88134765625 2.06 -213.087188720703 76450.1328125 35 -215.139007568359 218449.890625 100 -231.097671508789 138937.828125 63.6 -238.79475402832 3672.62524414062 1.68 -243.133636474609 43720.54296875 20.01 -249.107650756836 5705.5341796875 2.61 - -RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071533203125 23256.37109375 10.65 @@ -7326,31 +3664,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -100.313407897949 6955.587890625 2.46 -103.620452880859 5906.43359375 2.09 -119.049507141113 64195.64453125 22.75 -120.495223999023 7355.00341796875 2.61 -123.044242858887 108771.984375 38.55 -124.589881896973 6751.685546875 2.39 -136.07568359375 282181.375 100 -147.044326782227 42011.515625 14.89 -152.85009765625 7171.017578125 2.54 -165.054473876953 226403.40625 80.23 -182.081146240234 131745.671875 46.69 -215.139312744141 8024.45361328125 2.84 -216.112915039062 12873.7197265625 4.56 -216.143112182617 8893.7724609375 3.15 -351.907806396484 7833.08203125 2.78 -362.615264892578 7317.9599609375 2.59 - -RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 -AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 -XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.313407897949 6955.587890625 2.46 @@ -7374,26 +3688,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -119.049301147461 70843.5703125 21.06 -123.044204711914 107581.75 31.98 -136.075729370117 336374.71875 100 -147.043792724609 58860.91015625 17.5 -160.325393676758 6112.95458984375 1.82 -165.054580688477 253447.875 75.35 -182.081176757812 139566.4375 41.49 -216.112899780273 12982.91015625 3.86 -246.316207885742 5869.61962890625 1.74 -253.381652832031 6271.06396484375 1.86 -353.493469238281 6891.98046875 2.05 - -RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 -AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 -XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 119.049301147461 70843.5703125 21.06 @@ -7412,20 +3707,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 XCMS groupid (grpid): 537 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -113.532424926758 3462.68896484375 100 -117.139762878418 3111.56518554688 89.86 -141.411041259766 2775.10424804688 80.14 -159.579620361328 2853.40112304688 82.4 -165.934677124023 2729.99926757812 78.84 - -RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 -AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 -XCMS groupid (grpid): 537 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.532424926758 3462.68896484375 100 @@ -7438,36 +3720,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -101.071388244629 10320.2995605469 12.87 -102.055366516113 13112.5480957031 16.36 -116.034637451172 3510.90710449219 4.38 -129.066009521484 15192.037109375 18.95 -129.102279663086 13733.3583984375 17.13 -130.049987792969 80171.9140625 100 -130.086296081543 5697.1201171875 7.11 -133.060890197754 13363.5390625 16.67 -134.044990539551 19081.3818359375 23.8 -138.091339111328 3703.9326171875 4.62 -141.102409362793 13339.2260742188 16.64 -147.076431274414 57417.9453125 71.62 -148.060569763184 4422.49047851562 5.52 -183.113189697266 5971.2109375 7.45 -187.107246398926 36474.6630859375 45.5 -196.144485473633 13343.3974609375 16.64 -197.128677368164 16694.6728515625 20.82 -200.139434814453 7096.67138671875 8.85 -201.123291015625 49165.94921875 61.33 -215.139579772949 31059.5698242188 38.74 -229.11856842041 7129.09887695312 8.89 - -RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 -AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 -XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.071388244629 10320.2995605469 12.87 @@ -7496,36 +3749,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -101.071418762207 15644.1923828125 37.42 -102.055549621582 26777.037109375 64.04 -129.066070556641 6207.2783203125 14.85 -129.10237121582 12822.3798828125 30.67 -130.049926757812 37559.9716796875 89.83 -133.060806274414 14907.283203125 35.65 -134.044662475586 5043.2861328125 12.06 -138.091209411621 4456.18994140625 10.66 -141.102203369141 10635.4230957031 25.44 -147.076293945312 41811.7578125 100 -148.060348510742 4282.16796875 10.24 -155.117980957031 10163.3474121094 24.31 -183.113204956055 16438.5219726562 39.32 -187.107887268066 23889.115234375 57.13 -196.144416809082 17163.5512695312 41.05 -197.128570556641 21672.10546875 51.83 -200.139213562012 24325.0087890625 58.18 -201.123519897461 21752.84765625 52.03 -215.13939666748 15364.1811523438 36.75 -229.117965698242 6342.74047851562 15.17 -244.092918395996 9322.70654296875 22.3 - -RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 -AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 -XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.071418762207 15644.1923828125 37.42 @@ -7554,32 +3778,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -102.766708374023 3929.609375 7.41 -117.806762695312 3366.19604492188 6.35 -118.686012268066 3622.3388671875 6.83 -123.743171691895 3217.89379882812 6.07 -125.071006774902 5570.35595703125 10.5 -128.317962646484 2899.56469726562 5.47 -136.075881958008 20010.845703125 37.73 -155.045272827148 3647.17114257812 6.88 -165.054244995117 5754.60986328125 10.85 -167.081008911133 6179.26220703125 11.65 -175.066543579102 3524.22631835938 6.64 -185.092147827148 53042.44140625 100 -196.061447143555 4606.38916015625 8.68 -213.08674621582 5382.7021484375 10.15 -279.134704589844 22566.8359375 42.54 -317.111999511719 7535.61669921875 14.21 -359.123138427734 5193.3125 9.79 - -RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 -AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 -XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.766708374023 3929.609375 7.41 @@ -7604,32 +3803,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -125.071266174316 18474.486328125 35.71 -136.07585144043 26903.927734375 52 -142.836349487305 3245.5166015625 6.27 -147.454162597656 3399.47290039062 6.57 -151.377349853516 3015.4287109375 5.83 -167.082138061523 5944.7177734375 11.49 -182.081329345703 4438.41357421875 8.58 -185.091857910156 51733.65234375 100 -196.059860229492 4624.06640625 8.94 -211.785034179688 3312.98022460938 6.4 -213.087020874023 7644.798828125 14.78 -243.112808227539 6943.72216796875 13.42 -243.903228759766 3231.54345703125 6.25 -279.133819580078 18169.6484375 35.12 -317.114227294922 13560.7890625 26.21 -359.126098632812 3799.70556640625 7.34 -394.346771240234 3509.42309570312 6.78 - -RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 -AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 -XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 125.071266174316 18474.486328125 35.71 @@ -7654,48 +3828,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 33 -PK$PEAK: m/z int. rel.int. -100.988975524902 47076.8515625 1.12 -108.061096191406 3763.66381835938 0.09 -109.599235534668 2997.06420898438 0.07 -116.995063781738 70216.3365478516 1.67 -124.999984741211 42946.36328125 1.02 -136.999877929688 238328.71875 5.67 -140.010681152344 93211.8828125 2.22 -140.528503417969 8499.00390625 0.2 -155.01033782959 4202327.1796875 100 -156.014068603516 18942.033203125 0.45 -157.014785766602 85852.5703125 2.04 -159.085784912109 3452.07983398438 0.08 -169.349212646484 3243.4013671875 0.08 -173.02074432373 342223.037841797 8.14 -173.036026000977 18195.396484375 0.43 -173.584411621094 3040.2529296875 0.07 -175.025650024414 7430.17431640625 0.18 -178.950942993164 31425.779296875 0.75 -193.485229492188 3269.10034179688 0.08 -196.037170410156 44366.0078125 1.06 -201.402801513672 7493.45556640625 0.18 -211.036468505859 265549.441650391 6.32 -213.640502929688 9425.62890625 0.22 -216.965560913086 144223.203125 3.43 -229.04704284668 521291.78125 12.4 -231.051712036133 6051.41162109375 0.14 -234.976585388184 311908.163330078 7.42 -236.98127746582 5809.45556640625 0.14 -247.057693481445 135150.9375 3.22 -291.002990722656 192032.71875 4.57 -309.012908935547 35465.66796875 0.84 -311.400085449219 10430.2568359375 0.25 -376.881713867188 8704.376953125 0.21 - -RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 -XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 100.988975524902 47076.8515625 1.12 @@ -7736,49 +3869,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 34 -PK$PEAK: m/z int. rel.int. -100.988807678223 40817.30859375 0.95 -101.309761047363 3056.51245117188 0.07 -116.995010375977 152569.53125 3.57 -123.777450561523 8107.2958984375 0.19 -124.999740600586 60736.56640625 1.42 -136.999847412109 264684 6.19 -140.010818481445 98667.4140625 2.31 -140.450241088867 8842.6044921875 0.21 -141.789901733398 3405.86743164062 0.08 -155.010330200195 4279122.8828125 100 -156.01383972168 16251.8291015625 0.38 -157.014694213867 89120.7421875 2.08 -173.020904541016 363787.670166016 8.5 -175.025650024414 12913.28515625 0.3 -178.950073242188 34890.97265625 0.82 -195.501876831055 7862.93017578125 0.18 -196.036972045898 55461.46484375 1.3 -211.036682128906 265916.063476562 6.21 -213.039443969727 4484.9384765625 0.1 -216.965789794922 140906.8125 3.29 -222.872299194336 7800.2646484375 0.18 -229.047004699707 251942.129150391 5.89 -229.070068359375 19001.33984375 0.44 -231.051651000977 4658.02783203125 0.11 -234.976547241211 646214.5 15.1 -236.980819702148 4265.56103515625 0.1 -247.057281494141 127103.421875 2.97 -254.277374267578 4000.4482421875 0.09 -257.992340087891 16358.1513671875 0.38 -291.002960205078 215600.65625 5.04 -309.01318359375 13654.2666015625 0.32 -364.542114257812 7702.04541015625 0.18 -373.381866455078 3680.00122070312 0.09 -404.745391845703 7731.3017578125 0.18 - -RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 -XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.988807678223 40817.30859375 0.95 @@ -7820,23 +3911,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -136.051010131836 4214.84375 1.66 -136.061798095703 154229.46875 60.57 -137.045776367188 254645.9375 100 -152.028915405273 3706.61962890625 1.46 -176.857574462891 3244.943359375 1.27 -191.558868408203 3635.75805664062 1.43 -215.409362792969 3903.9443359375 1.53 -254.295944213867 4236.8359375 1.66 - -RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 -XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 136.051010131836 4214.84375 1.66 @@ -7852,21 +3927,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -136.061737060547 186923.140625 67.72 -137.045791625977 276035.78125 100 -149.350723266602 2960.25122070312 1.07 -155.559341430664 3138.55590820312 1.14 -207.745498657227 2866.4462890625 1.04 -305.455352783203 3670.34033203125 1.33 - -RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 -XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 136.061737060547 186923.140625 67.72 @@ -7880,46 +3941,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 625 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 31 -PK$PEAK: m/z int. rel.int. -102.055419921875 29241.109375 5.9 -104.053215026855 36839.7578125 7.44 -109.02864074707 18452.52734375 3.72 -111.270988464355 3561.50805664062 0.72 -116.052536010742 3233.939453125 0.65 -116.070777893066 13699.947265625 2.77 -126.055152893066 96099.703125 19.4 -127.451728820801 3604.42553710938 0.73 -130.050262451172 4331.92431640625 0.87 -132.102096557617 40127.29296875 8.1 -138.054977416992 495429.3125 100 -143.08235168457 5169.75390625 1.04 -144.0654296875 110722.25 22.35 -144.076126098633 5807.7001953125 1.17 -159.075912475586 12614.484375 2.55 -161.074722290039 4780.4208984375 0.96 -163.027908325195 3617.16259765625 0.73 -168.065414428711 104829.1171875 21.16 -171.076583862305 7918.15283203125 1.6 -173.12809753418 6250.19384765625 1.26 -179.168167114258 3541.37573242188 0.71 -186.075805664062 92374.96875 18.65 -187.071105957031 19836.36328125 4 -189.06901550293 20552.5390625 4.15 -189.086181640625 6041.65234375 1.22 -201.086990356445 23055.71875 4.65 -270.140502929688 3485.42749023438 0.7 -276.108459472656 36373.86328125 7.34 -293.534423828125 3759.82836914062 0.76 -302.942840576172 3783.8955078125 0.76 -344.885498046875 3337.09936523438 0.67 - -RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 -AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 -XCMS groupid (grpid): 625 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 29241.109375 5.9 @@ -7958,26 +3980,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 641 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -101.072120666504 3460.662109375 2.89 -130.050003051758 23700.412109375 19.76 -143.118316650391 6467.0634765625 5.39 -147.076400756836 57435.73046875 47.89 -171.114654541016 3607.89379882812 3.01 -187.107620239258 12488.6435546875 10.41 -212.347091674805 2953.01245117188 2.46 -227.102462768555 13762.5078125 11.47 -244.129257202148 119940.1875 100 -291.886047363281 3740.046875 3.12 -299.767974853516 4064.77465820312 3.39 - -RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 -AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 -XCMS groupid (grpid): 641 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.072120666504 3460.662109375 2.89 @@ -7996,65 +3999,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 651 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 50 -PK$PEAK: m/z int. rel.int. -101.071632385254 21183.01171875 8.79 -110.024345397949 4356.50732421875 1.81 -115.050491333008 95092.8828125 39.44 -115.058029174805 5113.0302734375 2.12 -125.035163879395 3798.44970703125 1.58 -128.03466796875 7057.6240234375 2.93 -129.066192626953 14344.888671875 5.95 -132.076797485352 241117.15625 100 -136.039596557617 19952.20703125 8.27 -138.091293334961 7483.42236328125 3.1 -139.050628662109 14222.2255859375 5.9 -139.131530761719 3395.9853515625 1.41 -153.06575012207 6803.0126953125 2.82 -156.076614379883 6305.38037109375 2.62 -164.034301757812 8484.1953125 3.52 -167.044952392578 8397.5390625 3.48 -170.983276367188 3608.68090820312 1.5 -181.060546875 27577.30859375 11.44 -182.129257202148 23290.46875 9.66 -183.112838745117 27057.6171875 11.22 -183.282043457031 3755.23095703125 1.56 -184.071365356445 23913.513671875 9.92 -185.092208862305 13970.9443359375 5.79 -198.087966918945 5590.96142578125 2.32 -201.086441040039 5095.77099609375 2.11 -209.055572509766 59876.9453125 24.83 -211.107772827148 12975.3623046875 5.38 -213.087799072266 5400.66064453125 2.24 -215.114074707031 5145.68017578125 2.13 -220.108795166016 14700.2373046875 6.1 -221.093078613281 4728.6259765625 1.96 -226.082061767578 96564.5859375 40.05 -226.604354858398 3716.79638671875 1.54 -237.134994506836 4390.27392578125 1.82 -238.118011474609 13940.3623046875 5.78 -243.108535766602 103141.328125 42.78 -263.102355957031 24783.052734375 10.28 -266.114227294922 19456.26953125 8.07 -279.144805908203 32799.67578125 13.6 -280.128326416016 29510.955078125 12.24 -283.140472412109 6341.9501953125 2.63 -285.156372070312 5746.60009765625 2.38 -303.174591064453 3790.90161132812 1.57 -304.180053710938 17383.96875 7.21 -308.125305175781 15675.556640625 6.5 -324.118499755859 8504.177734375 3.53 -325.152770996094 6104.4619140625 2.53 -342.175933837891 6313.189453125 2.62 -372.336669921875 3619.55493164062 1.5 -382.172210693359 4940.5458984375 2.05 - -RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 -AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 -XCMS groupid (grpid): 651 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 101.071632385254 21183.01171875 8.79 @@ -8112,26 +4057,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -102.055618286133 3558.69995117188 20.47 -120.081420898438 3910.62768554688 22.49 -132.10188293457 4685.72998046875 26.95 -139.996002197266 3161.169921875 18.18 -164.107666015625 5133.0185546875 29.52 -169.504211425781 3314.57250976562 19.06 -230.140182495117 3358.00244140625 19.31 -241.255187988281 3994.02172851562 22.97 -243.135986328125 4222.09765625 24.28 -339.154357910156 17388.83984375 100 -387.176788330078 4423.681640625 25.44 - -RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 -AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 -XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055618286133 3558.69995117188 20.47 @@ -8150,27 +4076,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -120.080558776855 4530.3798828125 17.86 -132.1025390625 3071.50122070312 12.11 -152.552886962891 3656.74609375 14.41 -164.107437133789 5435.71533203125 21.43 -174.759521484375 3360.31762695312 13.25 -243.135345458984 3760.61889648438 14.82 -244.20588684082 3930.2548828125 15.49 -267.45654296875 4267.03759765625 16.82 -339.155120849609 25369.70703125 100 -404.268035888672 3815.27880859375 15.04 -438.548736572266 3631.70874023438 14.32 -442.898986816406 3885.36962890625 15.31 - -RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 -AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 -XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 120.080558776855 4530.3798828125 17.86 @@ -8190,40 +4096,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 664 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -101.071411132812 46732.83203125 5.16 -102.055374145508 88983.625 9.83 -103.054443359375 24983.80859375 2.76 -105.530052185059 3419.52978515625 0.38 -110.183616638184 3628.88647460938 0.4 -120.081016540527 905217.25 100 -129.066268920898 31941.962890625 3.53 -130.049987792969 396376.3125 43.79 -131.049407958984 5914.91162109375 0.65 -147.076416015625 280807.375 31.02 -172.265274047852 3955.26342773438 0.44 -186.091079711914 48435.109375 5.35 -195.076812744141 14915.5986328125 1.65 -204.101287841797 5574.19091796875 0.62 -206.006805419922 3512.30712890625 0.39 -213.086929321289 7143.0380859375 0.79 -223.071517944336 24099.07421875 2.66 -231.111724853516 4500.54296875 0.5 -240.097366333008 25176.005859375 2.78 -241.081497192383 67114.1484375 7.41 -249.123306274414 153377.234375 16.94 -258.108184814453 74684.1171875 8.25 -276.116180419922 4201.1201171875 0.46 -277.118377685547 22414.9140625 2.48 -410.809265136719 3803.65478515625 0.42 - -RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 664 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071411132812 46732.83203125 5.16 @@ -8256,58 +4129,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 43 -PK$PEAK: m/z int. rel.int. -100.719017028809 3763.74951171875 0.57 -109.076595306396 20442.921875 3.11 -110.071876525879 18479.02734375 2.81 -112.021877288818 72387.22265625 11.01 -114.025039672852 16686.34765625 2.54 -114.037719726562 11003.4890136719 1.67 -122.071762084961 6811.41235351562 1.04 -126.549896240234 3256.05395507812 0.5 -127.032592773438 448684.75 68.27 -128.040390014648 657266.875 100 -129.048179626465 55547.58203125 8.45 -136.077117919922 5078.5029296875 0.77 -136.087356567383 18493.7109375 2.81 -137.094940185547 28210.2763671875 4.29 -138.102676391602 25823.4453125 3.93 -139.032333374023 74346.296875 11.31 -140.147064208984 3347.60473632812 0.51 -141.048072814941 133764.0234375 20.35 -145.079452514648 3976.85620117188 0.61 -155.081420898438 31612.9091796875 4.81 -156.059188842773 3926.3798828125 0.6 -160.03018951416 27253.384765625 4.15 -164.081840515137 6521.48608398438 0.99 -167.02758026123 7541.39672851562 1.15 -168.059814453125 8062.05712890625 1.23 -169.067504882812 5221.84265136719 0.79 -170.074600219727 141300.9453125 21.5 -182.092414855957 361618.75 55.02 -184.108306884766 20098.4853515625 3.06 -185.037666320801 78874.28125 12 -200.7451171875 3717.48681640625 0.57 -208.914321899414 3762.73291015625 0.57 -212.58805847168 3808.69091796875 0.58 -214.06436920166 39215.94140625 5.97 -215.071594238281 30723.140625 4.67 -215.073211669922 13744.177734375 2.09 -216.080017089844 236565.921875 35.99 -217.347595214844 4307.0146484375 0.66 -220.97737121582 4221.736328125 0.64 -328.149810791016 4235.30517578125 0.64 -429.13703918457 48336.736328125 7.35 -429.189208984375 7144.87353515625 1.09 -443.335296630859 3914.4736328125 0.6 - -RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 -AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 -XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 100.719017028809 3763.74951171875 0.57 @@ -8358,60 +4180,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 45 -PK$PEAK: m/z int. rel.int. -100.022125244141 4625.44140625 0.61 -107.576271057129 4735.4990234375 0.62 -109.076454162598 20519.05859375 2.68 -110.071571350098 11008.3984375 1.44 -110.401245117188 3418.24340820312 0.45 -112.021862030029 87604.24609375 11.46 -113.366981506348 3165.77563476562 0.41 -114.024726867676 6157.892578125 0.81 -114.03742980957 12645.9365234375 1.65 -115.541198730469 3385.00244140625 0.44 -121.469749450684 3152.97924804688 0.41 -122.071521759033 6221.669921875 0.81 -126.233474731445 3327.49194335938 0.44 -127.032573699951 493592.96875 64.58 -128.040382385254 764253.75 100 -129.048187255859 59057.240234375 7.73 -129.066558837891 4622.013671875 0.6 -131.77490234375 3932.56909179688 0.51 -136.077026367188 5215.736328125 0.68 -136.086791992188 24540.8828125 3.21 -137.094818115234 36608.92578125 4.79 -138.102523803711 30790.3271484375 4.03 -139.032440185547 79956.83984375 10.46 -140.118263244629 5251.27661132812 0.69 -141.048011779785 153528.84375 20.09 -142.019592285156 3923.31298828125 0.51 -155.081085205078 37450.2578125 4.9 -155.081878662109 42803.56640625 5.6 -156.059112548828 3953.724609375 0.52 -158.311553955078 3326.94677734375 0.44 -160.02978515625 27990.0966796875 3.66 -160.364395141602 3934.6845703125 0.51 -164.081848144531 7248.45434570312 0.95 -167.027755737305 11118.9333496094 1.45 -168.05908203125 4920.30078125 0.64 -170.074562072754 167438.1875 21.91 -182.092376708984 389782 51 -184.107955932617 24972.748046875 3.27 -185.037872314453 87189.30859375 11.41 -192.237030029297 4258.80029296875 0.56 -214.063896179199 41023.2734375 5.37 -215.072593688965 25522.125 3.34 -216.080032348633 244054.8359375 31.93 -429.137741088867 48286.349609375 6.32 -429.190673828125 6378.42626953125 0.83 - -RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 -AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 -XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 100.022125244141 4625.44140625 0.61 @@ -8464,25 +4233,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 699 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -114.550689697266 3498.04321289062 3.12 -126.055046081543 4136.9013671875 3.69 -198.05632019043 3261.10668945312 2.91 -211.105438232422 20831.2734375 18.6 -238.933578491211 3566.369140625 3.18 -308.157409667969 49625.7265625 44.32 -308.725555419922 3355.22119140625 3 -391.194641113281 36035.12109375 32.18 -419.187896728516 22114.62890625 19.75 -436.216918945312 111983.46875 100 - -RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 -AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 -XCMS groupid (grpid): 699 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 114.550689697266 3498.04321289062 3.12 @@ -8500,25 +4251,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -132.101959228516 26250.365234375 82.02 -147.764419555664 3555.626953125 11.11 -173.128616333008 14910.4609375 46.59 -219.134216308594 19101.32421875 59.68 -237.121032714844 7274.22998046875 22.73 -241.079193115234 6411.599609375 20.03 -272.117065429688 3352.75439453125 10.48 -338.132080078125 19161.25 59.87 -434.605041503906 3691.54809570312 11.53 -437.200073242188 32005.328125 100 - -RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 -AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 -XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 132.101959228516 26250.365234375 82.02 @@ -8536,32 +4269,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -101.581962585449 3264.87109375 10.21 -116.071166992188 3482.65063476562 10.89 -132.102020263672 19473.271484375 60.91 -140.506622314453 3661.59790039062 11.45 -166.32194519043 3513.9169921875 10.99 -173.128753662109 15184.3408203125 47.5 -190.630355834961 3462.4130859375 10.83 -219.134170532227 18775.388671875 58.73 -223.021774291992 3237.18212890625 10.13 -237.121124267578 13793.3681640625 43.15 -241.079345703125 14506.5341796875 45.38 -272.986541748047 3474.1796875 10.87 -298.806793212891 3269.32861328125 10.23 -319.409149169922 3631.1552734375 11.36 -328.813140869141 3904.8525390625 12.21 -338.132141113281 23234.115234375 72.68 -437.202575683594 31969.298828125 100 - -RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 -AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 -XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.581962585449 3264.87109375 10.21 @@ -8586,19 +4294,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -173.128677368164 4687.68310546875 10.24 -242.185913085938 4649.87841796875 10.16 -431.172515869141 3883.38818359375 8.48 -452.188873291016 45768.69140625 100 - -RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 -AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 -XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 173.128677368164 4687.68310546875 10.24 @@ -8610,22 +4306,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -102.97029876709 3784.47021484375 9.16 -104.049896240234 3122.90185546875 7.56 -116.335182189941 3076.12817382812 7.45 -116.576026916504 2942.82885742188 7.12 -173.128372192383 19179.625 46.43 -183.460662841797 3233.1337890625 7.83 -452.1904296875 41310.8359375 100 - -RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 -AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 -XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 9.16 @@ -8640,21 +4321,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -112.037246704102 77182.6015625 4.57 -150.591278076172 5008.4482421875 0.3 -153.052520751953 54224.6796875 3.21 -194.079025268555 6284.025390625 0.37 -224.089447021484 78458.5234375 4.65 -242.099761962891 1689058.875 100 - -RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 -AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 -XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 112.037246704102 77182.6015625 4.57 @@ -8668,24 +4335,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -108.938446044922 3487.57153320312 0.29 -110.10814666748 3973.40063476562 0.33 -112.037155151367 50994.21484375 4.27 -143.304336547852 4037.703125 0.34 -153.052108764648 29027.23828125 2.43 -194.078918457031 4671.78271484375 0.39 -224.089462280273 48872.16015625 4.09 -242.09977722168 1194436.5 100 -483.839416503906 4609.6552734375 0.39 - -RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 -AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 -XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 108.938446044922 3487.57153320312 0.29 @@ -8702,48 +4352,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 XCMS groupid (grpid): 759 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 33 -PK$PEAK: m/z int. rel.int. -102.055290222168 25408.091796875 7.69 -114.073616027832 4833.80419921875 1.46 -115.087074279785 4629.81689453125 1.4 -116.070701599121 7154.1357421875 2.16 -118.086708068848 16256.9169921875 4.92 -120.065902709961 45274.0078125 13.7 -127.086898803711 6351.52294921875 1.92 -129.102325439453 330451.9375 100 -130.050109863281 20902.541015625 6.33 -139.086563110352 4282.58251953125 1.3 -141.065887451172 19794.552734375 5.99 -143.081634521484 4180.470703125 1.27 -145.060836791992 12183.693359375 3.69 -155.082183837891 6239.6240234375 1.89 -155.117782592773 16064.8671875 4.86 -157.097106933594 126526.3125 38.29 -159.076431274414 88771.7109375 26.86 -169.824691772461 3394.9814453125 1.03 -173.09196472168 47060.4453125 14.24 -175.107482910156 14841.31640625 4.49 -183.076766967773 6105.44970703125 1.85 -183.113021850586 14382.08203125 4.35 -187.071426391602 43003.76171875 13.01 -187.107849121094 41273.53125 12.49 -191.102890014648 6334.61572265625 1.92 -215.102142333984 27825.716796875 8.42 -252.097564697266 4154.2255859375 1.26 -262.139984130859 4305.97509765625 1.3 -270.107604980469 18771.7109375 5.68 -272.124145507812 107939.2109375 32.66 -274.102722167969 5811.99951171875 1.76 -288.119079589844 46286.41015625 14.01 -359.028900146484 14643.9267578125 4.43 - -RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 -AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 -XCMS groupid (grpid): 759 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 102.055290222168 25408.091796875 7.69 @@ -8784,40 +4393,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -102.055404663086 20465.25 11.34 -102.06177520752 3275.78784179688 1.82 -103.278198242188 3364.96044921875 1.86 -112.885681152344 3330.005859375 1.85 -116.070892333984 18159.37890625 10.06 -126.054763793945 43490.20703125 24.1 -127.058601379395 15861.7431640625 8.79 -130.049987792969 19434.638671875 10.77 -131.052932739258 3582.9775390625 1.99 -138.054931640625 180482.1875 100 -139.058502197266 99697.390625 55.24 -144.065490722656 49917.9921875 27.66 -145.068832397461 21013.943359375 11.64 -148.06037902832 60128.3203125 33.32 -149.063781738281 16193.435546875 8.97 -164.992126464844 3413.22827148438 1.89 -168.065734863281 34263.20703125 18.98 -169.069137573242 19527.5078125 10.82 -186.076034545898 28047.16015625 15.54 -187.079391479492 15926.552734375 8.82 -218.489898681641 3360.4560546875 1.86 -276.075775146484 5057.33740234375 2.8 -292.791442871094 3937.0400390625 2.18 -302.142669677734 24162.619140625 13.39 -396.660095214844 3955.03051757812 2.19 - -RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 -XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.055404663086 20465.25 11.34 @@ -8850,42 +4426,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -102.055328369141 21638.3720703125 9.68 -103.568260192871 3338.787109375 1.49 -109.02855682373 5442.65234375 2.43 -116.070835113525 21049.765625 9.41 -117.074157714844 4382.4052734375 1.96 -126.055213928223 41902.8525390625 18.74 -127.058479309082 14950.4484863281 6.69 -130.050033569336 14948.8615722656 6.69 -138.054969787598 223585.640625 100 -139.058395385742 101133.3359375 45.23 -144.065582275391 54659.2109375 24.45 -145.068962097168 24206.9794921875 10.83 -148.060363769531 70912.591796875 31.72 -149.06404876709 22971.0654296875 10.27 -168.065612792969 34680.978515625 15.51 -169.069068908691 26441.759765625 11.83 -186.076217651367 28306.1328125 12.66 -187.079689025879 22004.34375 9.84 -199.405822753906 3979.18115234375 1.78 -241.122634887695 3873.60595703125 1.73 -259.666381835938 4058.85961914062 1.82 -267.132629394531 3835.806640625 1.72 -276.075805664062 5290.05908203125 2.37 -301.13948059082 13626.3889160156 6.09 -302.141830444336 26676.0341796875 11.93 -360.640808105469 4196.35400390625 1.88 -480.125091552734 3905.12133789062 1.75 - -RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 -XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055328369141 21638.3720703125 9.68 @@ -8920,21 +4461,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -103.690208435059 5716.66162109375 0.05 -112.050834655762 10987300 100 -174.621200561523 5244.80419921875 0.05 -200.266555786133 5990.37744140625 0.05 -244.092468261719 104115.34375 0.95 -448.8837890625 6051.86181640625 0.06 - -RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 -XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 103.690208435059 5716.66162109375 0.05 @@ -8948,18 +4475,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -112.050857543945 12582074 100 -244.092895507812 124155.421875 0.99 -294.906677246094 6473.75732421875 0.05 - -RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 -XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 112.050857543945 12582074 100 @@ -8970,46 +4486,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 31 -PK$PEAK: m/z int. rel.int. -102.055335998535 154721.296875 15 -102.392883300781 3496.21337890625 0.34 -108.04434967041 4591.63720703125 0.45 -109.028770446777 37006.1171875 3.59 -112.050483703613 5202.08544921875 0.5 -114.055534362793 7487.91796875 0.73 -116.070945739746 152841.71875 14.82 -126.055137634277 384054.9375 37.24 -127.038932800293 16765.65234375 1.63 -130.049896240234 134547.890625 13.05 -131.064346313477 4367.2939453125 0.42 -133.538024902344 3557.1923828125 0.34 -134.355972290039 4310.93603515625 0.42 -138.054977416992 1031208.0625 100 -140.379119873047 4150.32763671875 0.4 -144.054061889648 6955.7412109375 0.67 -144.065582275391 279825.71875 27.14 -148.060394287109 517862.25 50.22 -168.051147460938 6748.05224609375 0.65 -168.065536499023 166781.046875 16.17 -186.076080322266 123645.5625 11.99 -219.097274780273 9423.3818359375 0.91 -230.102645874023 6362.16259765625 0.62 -258.096160888672 9424.5302734375 0.91 -285.323272705078 4496.87939453125 0.44 -291.116821289062 6737.97021484375 0.65 -301.107269287109 5462.4970703125 0.53 -301.138977050781 93043.8828125 9.02 -319.864624023438 4290.947265625 0.42 -329.134429931641 7357.294921875 0.71 -426.685913085938 4104.65283203125 0.4 - -RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 -AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 -XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055335998535 154721.296875 15 @@ -9048,44 +4525,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 29 -PK$PEAK: m/z int. rel.int. -101.02392578125 4665.49853515625 0.46 -102.05541229248 139830.640625 13.9 -108.044906616211 7338.142578125 0.73 -109.028587341309 34949.8125 3.47 -110.060516357422 4515.4990234375 0.45 -114.055053710938 8607.400390625 0.86 -116.070930480957 143212.125 14.24 -126.055122375488 382392.125 38.01 -127.039169311523 22511.798828125 2.24 -130.049911499023 114702.28125 11.4 -136.169921875 4170.79638671875 0.41 -138.054992675781 1006045.75 100 -144.065567016602 271017.65625 26.94 -148.060394287109 530132.8125 52.69 -150.054046630859 3918.6318359375 0.39 -168.065612792969 182116.0625 18.1 -186.076141357422 123048.53125 12.23 -197.289779663086 4408.47607421875 0.44 -219.09797668457 7606.20068359375 0.76 -230.102798461914 9371.7431640625 0.93 -239.558517456055 4159.935546875 0.41 -258.096801757812 15609.2587890625 1.55 -291.118927001953 8675.626953125 0.86 -301.139556884766 84987.3046875 8.45 -302.220367431641 3734.84155273438 0.37 -329.133361816406 18578.4765625 1.85 -332.25048828125 4750.3056640625 0.47 -342.581665039062 3982.03881835938 0.4 -376.824645996094 3809.353515625 0.38 - -RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 -AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 -XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 101.02392578125 4665.49853515625 0.46 @@ -9122,42 +4562,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -110.071174621582 19027.2734375 1.64 -113.020904541016 9368.123046875 0.81 -126.054611206055 5812.5556640625 0.5 -127.031745910645 4190.18701171875 0.36 -136.075302124023 22934.310546875 1.98 -137.078796386719 9176.759765625 0.79 -138.054428100586 23509.2890625 2.03 -148.036193847656 6227.35693359375 0.54 -170.04133605957 5330.70458984375 0.46 -186.075622558594 4476.88330078125 0.39 -208.057647705078 61292.54296875 5.3 -210.997604370117 4414.2978515625 0.38 -214.955703735352 4026.87036132812 0.35 -226.068435668945 138242.484375 11.95 -236.147445678711 7551.0751953125 0.65 -241.538787841797 4289.0048828125 0.37 -279.094696044922 23287.87890625 2.01 -297.103424072266 4021.5634765625 0.35 -298.089477539062 604584.8125 52.24 -313.098754882812 4193.3427734375 0.36 -323.121063232422 447545.03125 38.67 -351.115936279297 177400.859375 15.33 -368.141418457031 7687.5947265625 0.66 -369.126556396484 840579.1875 72.63 -452.164520263672 46214.9140625 3.99 -480.158355712891 21752.802734375 1.88 -498.169158935547 1157278.375 100 - -RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 -XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 110.071174621582 19027.2734375 1.64 @@ -9192,48 +4597,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 33 -PK$PEAK: m/z int. rel.int. -101.778099060059 3795.03295898438 0.41 -106.049766540527 6611.89404296875 0.71 -109.610725402832 3484.1552734375 0.37 -110.071022033691 19734.185546875 2.12 -113.020729064941 9306.251953125 1 -136.075790405273 30731.45703125 3.3 -138.054565429688 21605.92578125 2.32 -159.81298828125 3442.19995117188 0.37 -167.347625732422 4180.2548828125 0.45 -180.837631225586 3948.50952148438 0.42 -184.057907104492 8015.86474609375 0.86 -188.469665527344 3955.94091796875 0.42 -195.686859130859 3936.31909179688 0.42 -200.988327026367 3759.4541015625 0.4 -208.058547973633 55579.5703125 5.97 -226.046966552734 7511.52294921875 0.81 -226.068435668945 155661.140625 16.71 -236.14729309082 4748.50634765625 0.51 -244.78190612793 4454.5654296875 0.48 -276.721008300781 3612.77392578125 0.39 -279.094757080078 26303.89453125 2.82 -296.157531738281 4649.9521484375 0.5 -298.089416503906 625621.25 67.16 -308.5830078125 4018.92358398438 0.43 -311.841857910156 3540.38208007812 0.38 -323.121215820312 485592.5 52.13 -351.116119384766 216191.140625 23.21 -368.143646240234 8117.44580078125 0.87 -369.124267578125 5257.81591796875 0.56 -369.126617431641 931572.6875 100 -452.164489746094 61435.125 6.59 -480.157287597656 16194.7509765625 1.74 -498.169326782227 640386.810058594 68.74 - -RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 -XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 101.778099060059 3795.03295898438 0.41 @@ -9274,23 +4638,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -118.086380004883 7052.74462890625 0.36 -119.035583496094 4770.26611328125 0.24 -137.045806884766 1959734 100 -143.80290222168 3752.88916015625 0.19 -185.164245605469 6015.66552734375 0.31 -188.177719116211 3627.47534179688 0.19 -231.17024230957 75057.1484375 3.83 -473.909973144531 4030.2705078125 0.21 - -RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 -AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 -XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 118.086380004883 7052.74462890625 0.36 @@ -9306,7 +4654,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.034912109375 5403.05908203125 0.28 @@ -9314,15 +4662,3 @@ 137.045791625977 1921419.375 100 231.170379638672 79803.1953125 4.15 -RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 -AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 -XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -110.034912109375 5403.05908203125 0.28 -118.08659362793 4443.796875 0.23 -137.045791625977 1921419.375 100 -231.170379638672 79803.1953125 4.15 -
--- a/test-data/createMSP_output_max.msp Fri May 24 09:06:56 2019 -0400 +++ b/test-data/createMSP_output_max.msp Tue Jun 04 10:42:27 2019 -0400 @@ -2,17 +2,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -112.050880432129 565117.25 100 -126.53768157959 2499.31469726562 0.44 - -RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 -XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050880432129 565117.25 100 @@ -22,16 +12,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. -113.034782409668 13262784 100 - -RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 113.034782409668 13262784 100 @@ -40,16 +21,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. -116.070892333984 1847702.625 100 - -RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 -XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 116.070892333984 1847702.625 100 @@ -58,17 +30,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -130.186950683594 121726.4453125 3.06 -132.102035522461 3973065.5 100 - -RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781 -AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 -XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 130.186950683594 121726.4453125 3.06 @@ -78,24 +40,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -104.860054016113 30638.400390625 0.09 -110.028198242188 67928.296875 0.21 -110.035293579102 1441146.625 4.36 -110.559509277344 33952.66015625 0.1 -112.050506591797 73567.3125 0.22 -119.035423278809 1085099.625 3.28 -128.045852661133 75962.28125 0.23 -137.045822143555 33090892 100 -138.030548095703 43127.65234375 0.13 - -RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 -XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.860054016113 30638.400390625 0.09 @@ -112,22 +57,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -110.060409545898 151747.359375 6.55 -110.071807861328 12626.90234375 0.54 -128.93376159668 2266.6416015625 0.1 -136.491333007812 2493.95458984375 0.11 -138.054901123047 2317689.75 100 -154.049453735352 5643.62890625 0.24 -159.010818481445 2415.3876953125 0.1 - -RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 -XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.060409545898 151747.359375 6.55 @@ -142,20 +72,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -111.032066345215 4279.24560546875 0.77 -111.038848876953 24677.09765625 4.42 -120.038902282715 18950.03125 3.39 -137.396865844727 3584.59228515625 0.64 -138.05012512207 558628.8125 100 - -RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 -XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 111.032066345215 4279.24560546875 0.77 @@ -168,17 +85,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -114.089164733887 856653.625 10.81 -140.068130493164 7923872 100 - -RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 -XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 114.089164733887 856653.625 10.81 @@ -188,20 +95,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -108.055931091309 22471.4453125 0.13 -112.465751647949 20960.951171875 0.12 -128.070281982422 32862.80078125 0.19 -144.766357421875 23252.271484375 0.13 -146.117492675781 17260586 100 - -RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 -XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 108.055931091309 22471.4453125 0.13 @@ -214,26 +108,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -101.071250915527 3223.7529296875 0.09 -102.047164916992 3041.80541992188 0.09 -102.05525970459 4850.5537109375 0.14 -103.054618835449 224978.265625 6.62 -119.049324035645 3398717.25 100 -123.77320098877 3188.40380859375 0.09 -130.050064086914 63000.25 1.85 -130.086273193359 109294.3984375 3.22 -147.043960571289 952724 28.03 -147.112701416016 13311.6767578125 0.39 -160.07568359375 11708.4287109375 0.34 - -RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.071250915527 3223.7529296875 0.09 @@ -252,27 +127,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -102.00122833252 571447.9375 28.8 -102.037757873535 37633.34765625 1.9 -102.055305480957 19940.044921875 1.01 -120.011611938477 1984001.875 100 -130.050033569336 15060.462890625 0.76 -130.086196899414 5560.50439453125 0.28 -131.053466796875 4939.97802734375 0.25 -131.089218139648 4804.13818359375 0.24 -133.019287109375 34545.609375 1.74 -134.027465820312 5199.03125 0.26 -148.042617797852 1724357.375 86.91 -157.48600769043 2885.98486328125 0.15 - -RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 -XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.00122833252 571447.9375 28.8 @@ -292,37 +147,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. -104.016586303711 38437.609375 1.57 -109.031661987305 21351.47265625 0.87 -111.011131286621 2452703.75 100 -112.343109130859 2894.3193359375 0.12 -113.015518188477 4849.234375 0.2 -115.005714416504 3792.97241210938 0.15 -116.98600769043 54908.22265625 2.24 -120.011344909668 270582.1875 11.03 -121.015243530273 3457.28002929688 0.14 -121.028663635254 77434.7109375 3.16 -121.038375854492 5408.986328125 0.22 -125.026588439941 18016.30859375 0.73 -129.021530151367 75003.7578125 3.06 -131.049423217773 11337.5048828125 0.46 -132.047546386719 5366.337890625 0.22 -134.02685546875 160140.59375 6.53 -134.996459960938 50629.9765625 2.06 -140.00178527832 6121.4052734375 0.25 -149.026306152344 1669850.25 68.08 -152.037475585938 25918.962890625 1.06 -153.007186889648 12562.2216796875 0.51 -158.012786865234 17251.59375 0.7 - -RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344 -AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 -XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.016586303711 38437.609375 1.57 @@ -352,22 +177,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -102.055381774902 4631614.5 28.68 -104.053237915039 16147574 100 -105.000915527344 196574.15625 1.22 -105.03719329834 273244.0625 1.69 -133.031829833984 10814390 66.97 -137.41633605957 30549.828125 0.19 -150.058288574219 1973325.5 12.22 - -RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328 -AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 -XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.055381774902 4631614.5 28.68 @@ -382,25 +192,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -108.01936340332 17292.517578125 0.21 -110.035232543945 2303313 28.45 -121.812217712402 11519.919921875 0.14 -128.04557800293 428744.46875 5.29 -135.030151367188 79630.6875 0.98 -135.805206298828 11823.5634765625 0.15 -136.01416015625 3711513 45.84 -153.040679931641 8097173.5 100 -154.024642944336 3409293.75 42.1 -168.04069519043 26535.353515625 0.33 - -RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 108.01936340332 17292.517578125 0.21 @@ -418,23 +210,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -110.071563720703 33750932 100 -111.055366516113 157039.265625 0.47 -112.052490234375 30169.251953125 0.09 -130.063003540039 383175.625 1.14 -138.065872192383 63303.015625 0.19 -139.049819946289 71545.4921875 0.21 -156.042083740234 2323007.5 6.88 -156.076721191406 4835160 14.33 - -RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 -AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 -XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071563720703 33750932 100 @@ -450,28 +226,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -102.091728210449 38012.30078125 14 -110.071365356445 5420.17724609375 2 -112.079177856445 4014.5673828125 1.48 -112.087257385254 113204.078125 41.71 -116.070816040039 34744.171875 12.8 -131.929992675781 2230.50756835938 0.82 -141.065704345703 4895.40673828125 1.8 -154.506774902344 2119.57861328125 0.78 -158.092391967773 271429.09375 100 -158.154037475586 81701.859375 30.1 -158.583435058594 2426.4375 0.89 -159.076904296875 3193.85131835938 1.18 -159.090621948242 2369.67138671875 0.87 - -RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984 -AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 -XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 102.091728210449 38012.30078125 14 @@ -492,18 +247,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -113.554153442383 2184.888671875 0.2 -164.930191040039 1087757.25 100 -165.09033203125 2780.28442382812 0.26 - -RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938 -AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 -XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 113.554153442383 2184.888671875 0.2 @@ -514,31 +258,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -100.539291381836 3935.75927734375 0.04 -103.054618835449 417247.46875 4.08 -105.044906616211 40683.4765625 0.4 -107.049537658691 10046.58203125 0.1 -109.065093994141 317792.625 3.11 -118.064872741699 5888.3603515625 0.06 -119.049331665039 4706528.5 46.06 -120.057350158691 6141.52197265625 0.06 -121.064956665039 244430.125 2.39 -123.044151306152 10217871 100 -137.0595703125 230678.90625 2.26 -137.070190429688 8523.322265625 0.08 -147.043930053711 1982656.25 19.4 -160.074890136719 7089.93896484375 0.07 -164.070022583008 30664.130859375 0.3 -165.054534912109 567130.625 5.55 - -RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 -XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.539291381836 3935.75927734375 0.04 @@ -562,26 +282,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -107.060668945312 16450.158203125 0.28 -109.076354980469 971361 16.31 -121.661956787109 4326.87255859375 0.07 -124.087051391602 5956593 100 -125.070938110352 102573.7578125 1.72 -126.102600097656 31464.376953125 0.53 -141.993515014648 6673.248046875 0.11 -152.0810546875 13190.3134765625 0.22 -153.064743041992 9025.560546875 0.15 -153.075302124023 6579.4365234375 0.11 -170.092330932617 1301886.75 21.86 - -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 -XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 107.060668945312 16450.158203125 0.28 @@ -600,23 +301,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -105.042701721191 18699.494140625 1.23 -132.053298950195 6451.77587890625 0.42 -133.037292480469 317993.375 20.91 -134.069046020508 18599.423828125 1.22 -139.946014404297 3551.38818359375 0.23 -160.047637939453 14908.2802734375 0.98 -161.032012939453 5340.20654296875 0.35 -178.058624267578 1521016.25 100 - -RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266 -AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 -XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 105.042701721191 18699.494140625 1.23 @@ -632,30 +317,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -103.054618835449 198073.015625 1.2 -107.049377441406 148026.125 0.9 -108.081100463867 17804.21484375 0.11 -109.065116882324 139673.46875 0.85 -118.065338134766 168543.90625 1.02 -119.049339294434 5599575.5 34 -121.064888000488 195145.625 1.18 -123.044204711914 7696469 46.73 -136.075637817383 16471685 100 -137.059722900391 100486.8125 0.61 -141.053939819336 10540.8369140625 0.06 -147.0439453125 2737939.75 16.62 -164.070251464844 15925.1796875 0.1 -165.054565429688 5599976 34 -182.081069946289 506954.8125 3.08 - -RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 -XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 103.054618835449 198073.015625 1.2 @@ -678,26 +340,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -115.086784362793 8240.8359375 2.82 -116.070785522461 66374.9765625 22.72 -118.086532592773 292157.0625 100 -130.086364746094 7183.04931640625 2.46 -143.118041992188 74548.171875 25.52 -144.112991333008 34779.625 11.9 -158.09309387207 4647.126953125 1.59 -172.108306884766 6683.4912109375 2.29 -183.845306396484 3709.67822265625 1.27 -189.123382568359 82376.6484375 28.2 -189.135848999023 52375.484375 17.93 - -RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891 -AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 -XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 115.086784362793 8240.8359375 2.82 @@ -716,26 +359,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -102.055397033691 6061.30029296875 0.19 -111.853385925293 4386.8701171875 0.14 -115.874839782715 4441.072265625 0.14 -116.986557006836 4422.6650390625 0.14 -120.003273010254 7490.83056640625 0.23 -120.065788269043 36437.609375 1.13 -130.024032592773 6415.89990234375 0.2 -133.80451965332 5088.212890625 0.16 -173.029708862305 610622 18.98 -191.040267944336 3217774.75 100 -191.076446533203 999525 31.06 - -RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391 -AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 -XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055397033691 6061.30029296875 0.19 @@ -754,24 +378,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 134 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -102.055397033691 3442.68041992188 4.92 -104.053359985352 70038.1953125 100 -133.031921386719 29066.0625 41.5 -144.065444946289 54286.5 77.51 -146.063888549805 4671.99365234375 6.67 -150.05842590332 24492.08984375 34.97 -171.473907470703 2700.43920898438 3.86 -181.562118530273 2402.322265625 3.43 -193.007995605469 2239.99389648438 3.2 - -RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957 -AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 -XCMS groupid (grpid): 134 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 3442.68041992188 4.92 @@ -788,18 +395,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -103.315864562988 2078.95581054688 54.54 -158.081451416016 3618.328125 94.92 -194.032531738281 3812.11279296875 100 - -RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281 -AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 -XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 103.315864562988 2078.95581054688 54.54 @@ -810,27 +406,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -112.010238647461 2995.43188476562 0.14 -117.042633056641 5056.5439453125 0.24 -117.987663269043 71179.4375 3.38 -123.095741271973 2928.32397460938 0.14 -127.032501220703 4841.11767578125 0.23 -132.053314208984 40222.88671875 1.91 -140.045013427734 2847.90087890625 0.14 -140.994918823242 43853.734375 2.08 -154.035140991211 12319.0732421875 0.58 -182.029663085938 4039.810546875 0.19 -183.013336181641 3542.32104492188 0.17 -200.040573120117 2105842.25 100 - -RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172 -AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 -XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 @@ -850,25 +426,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -110.816787719727 6078.2109375 1.77 -110.913383483887 5809.0341796875 1.69 -116.07071685791 9309.0751953125 2.71 -132.101974487305 343618 100 -140.107208251953 25047.279296875 7.29 -157.133499145508 110757.7578125 32.23 -161.096633911133 10988.53515625 3.2 -203.110626220703 8525.052734375 2.48 -203.137939453125 117729.3359375 34.26 -211.507141113281 6815.84912109375 1.98 - -RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312 -AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 -XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 110.816787719727 6078.2109375 1.77 @@ -886,26 +444,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -103.039604187012 44728.91015625 0.48 -103.384941101074 28550.306640625 0.31 -113.250282287598 26210.8046875 0.28 -117.074279785156 42779.11328125 0.46 -126.05517578125 106649.859375 1.14 -129.07829284668 98631.4765625 1.06 -144.090408325195 25124.802734375 0.27 -144.101928710938 1344056.125 14.39 -145.049514770508 4096653.75 43.86 -173.963897705078 26845.693359375 0.29 -204.123001098633 9339472 100 - -RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052 -XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.039604187012 44728.91015625 0.48 @@ -924,34 +463,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 XCMS groupid (grpid): 158 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -102.055213928223 14664.9248046875 10.68 -104.992233276367 2625.12451171875 1.91 -120.00316619873 3167.53002929688 2.31 -120.065727233887 39810.953125 28.98 -125.714157104492 2278.95581054688 1.66 -125.770439147949 2413.32568359375 1.76 -130.049896240234 9405.2138671875 6.85 -145.133407592773 2169.822265625 1.58 -146.981994628906 18833.076171875 13.71 -147.985076904297 12737.52734375 9.27 -149.018768310547 3681.16088867188 2.68 -169.94026184082 2372.8515625 1.73 -177.024551391602 9060.5927734375 6.6 -189.087188720703 11364.271484375 8.27 -207.014282226562 137352.125 100 -207.034118652344 5699.5263671875 4.15 -207.052230834961 15843.6455078125 11.54 -207.098617553711 2919.48852539062 2.13 -207.174377441406 3961.92211914062 2.88 - -RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461 -AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 -XCMS groupid (grpid): 158 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055213928223 14664.9248046875 10.68 @@ -978,29 +490,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 XCMS groupid (grpid): 172 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -100.022003173828 18210.814453125 0.48 -112.021865844727 105520.359375 2.8 -112.029098510742 4534.3564453125 0.12 -127.032608032227 3771385.25 100 -129.048873901367 9994.1298828125 0.26 -137.094848632812 40517.13671875 1.07 -139.032440185547 14027.0390625 0.37 -141.000549316406 32761.166015625 0.87 -141.048263549805 10484.16796875 0.28 -158.02702331543 16497.7265625 0.44 -170.074661254883 55442.0390625 1.47 -197.064270019531 5371.8564453125 0.14 -197.093124389648 3679.029296875 0.1 -214.064468383789 307880.84375 8.16 - -RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953 -AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 -XCMS groupid (grpid): 172 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.022003173828 18210.814453125 0.48 @@ -1022,22 +512,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -134.753372192383 3845.90234375 0.73 -144.101928710938 78533.609375 14.94 -159.065155029297 285395.5 54.31 -175.136749267578 3432.48364257812 0.65 -210.694976806641 3835.62744140625 0.73 -218.07666015625 8092.6728515625 1.54 -218.138702392578 525536.25 100 - -RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953 -AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 -XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 134.753372192383 3845.90234375 0.73 @@ -1052,32 +527,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -105.063270568848 4203.001953125 0.18 -110.096893310547 4522.54443359375 0.19 -112.11270904541 5338.60205078125 0.23 -116.986259460449 5649.759765625 0.24 -117.06591796875 4515.78662109375 0.19 -126.091438293457 20249.6015625 0.86 -128.107208251953 120659.59375 5.12 -132.101974487305 2357033.25 100 -133.10124206543 5141.18505859375 0.22 -155.117614746094 24253.45703125 1.03 -172.097229003906 28655.04296875 1.22 -173.128463745117 1074516.375 45.59 -201.123107910156 142628.015625 6.05 -203.142913818359 105523.640625 4.48 -219.134048461914 212437.609375 9.01 -219.174209594727 327119.375 13.88 -222.249847412109 3721.74389648438 0.16 - -RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 -XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 105.063270568848 4203.001953125 0.18 @@ -1102,41 +552,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -110.071632385254 4015777.25 100 -112.087242126465 22876.357421875 0.57 -116.062522888184 5434.8310546875 0.14 -116.070861816406 226792.078125 5.65 -122.071510314941 580428.625 14.45 -128.032089233398 74231.078125 1.85 -136.086791992188 32750.228515625 0.82 -138.06608581543 28351.646484375 0.71 -139.05094909668 6357.27099609375 0.16 -146.071029663086 81610.0078125 2.03 -152.081771850586 198174.9375 4.93 -156.076812744141 1565822.625 38.99 -164.081832885742 504408.21875 12.56 -164.141479492188 5804.94580078125 0.14 -166.061492919922 7163.70751953125 0.18 -166.097686767578 10044.3232421875 0.25 -178.063537597656 5560.33203125 0.14 -180.076644897461 149616.5 3.73 -181.108612060547 344560.375 8.58 -185.092254638672 33003.75390625 0.82 -192.077011108398 102114.21875 2.54 -198.086807250977 61685.7109375 1.54 -198.102767944336 5951.31640625 0.15 -209.104507446289 41406.42578125 1.03 -210.087265014648 682425.875 16.99 -227.117202758789 149649.421875 3.73 - -RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156 -XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 110.071632385254 4015777.25 100 @@ -1170,28 +586,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -111.823776245117 3158.60302734375 0.08 -114.05517578125 133561.359375 3.56 -114.09156036377 56416.01171875 1.5 -116.070823669434 34940.0546875 0.93 -118.086433410645 152664.328125 4.07 -124.075736999512 150421.125 4.01 -126.091659545898 21493.138671875 0.57 -138.091064453125 28345.015625 0.76 -142.086212158203 1188447.125 31.7 -155.117919921875 16436.8359375 0.44 -170.080856323242 60972.6015625 1.63 -183.112701416016 201120.578125 5.36 -229.154495239258 3749332.75 100 - -RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523 -AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 -XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 111.823776245117 3158.60302734375 0.08 @@ -1212,20 +607,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -103.442092895508 2566.20703125 9.14 -154.53678894043 2769.9482421875 9.87 -171.06477355957 25066.97265625 89.31 -199.904586791992 2728.13745117188 9.72 -230.13835144043 28067.6171875 100 - -RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164 -AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 -XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 103.442092895508 2566.20703125 9.14 @@ -1238,21 +620,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -116.427024841309 2544.30590820312 8.85 -118.086326599121 28757.314453125 100 -134.190277099609 2779.22607421875 9.66 -185.16487121582 11899.6162109375 41.38 -231.170867919922 12690.720703125 44.13 -242.216293334961 3109.39599609375 10.81 - -RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844 -AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 -XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 116.427024841309 2544.30590820312 8.85 @@ -1266,25 +634,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -102.055374145508 86910.296875 28.65 -120.065704345703 303368.0625 100 -130.049865722656 77713.6015625 25.62 -132.102035522461 5361.0576171875 1.77 -142.122955322266 5992.06689453125 1.98 -145.37971496582 4975.8681640625 1.64 -152.107040405273 6148.76708984375 2.03 -187.143295288086 7237.05029296875 2.39 -215.139175415039 48739.20703125 16.07 -233.149841308594 30125.052734375 9.93 - -RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 -XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 102.055374145508 86910.296875 28.65 @@ -1302,24 +652,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136 XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -104.992698669434 416298.96875 100 -104.999923706055 7185.41552734375 1.73 -134.019241333008 22449.341796875 5.39 -146.019165039062 4753.09130859375 1.14 -162.95100402832 3315.03491210938 0.8 -183.394256591797 2706.86157226562 0.65 -186.912048339844 68123.859375 16.36 -186.99592590332 4615.99462890625 1.11 -204.922622680664 49536.19921875 11.9 - -RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086 -AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136 -XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.992698669434 416298.96875 100 @@ -1336,23 +669,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -102.847290039062 7233.47998046875 0.33 -103.039291381836 12718.3603515625 0.58 -113.034873962402 2177657.75 100 -115.039009094238 51866.30859375 2.38 -127.821929931641 6439.4697265625 0.3 -133.049758911133 79959.2890625 3.67 -183.691345214844 6732.88623046875 0.31 -245.160766601562 16266.2109375 0.75 - -RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.847290039062 7233.47998046875 0.33 @@ -1368,55 +685,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458 XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 40 -PK$PEAK: m/z int. rel.int. -100.076126098633 13507.232421875 1.34 -101.071449279785 79448.5546875 7.91 -101.10791015625 12414.9365234375 1.24 -102.055488586426 7000.93603515625 0.7 -105.111312866211 3550.4013671875 0.35 -111.055686950684 4715.681640625 0.47 -112.087326049805 31429.337890625 3.13 -116.071029663086 5825.57421875 0.58 -117.074378967285 4742.4384765625 0.47 -117.10237121582 36997.4921875 3.68 -118.086387634277 61979.0078125 6.17 -127.533218383789 3126.70092773438 0.31 -129.102493286133 119557.765625 11.9 -129.113388061523 17992.248046875 1.79 -130.049987792969 894460.25 89 -130.086349487305 163269.09375 16.25 -130.096298217773 5541.70068359375 0.55 -138.091659545898 4977.36181640625 0.5 -138.102569580078 10837.1796875 1.08 -144.558670043945 3019.34936523438 0.3 -147.076416015625 1005005 100 -147.112762451172 190010.625 18.91 -156.300552368164 3563.12890625 0.35 -158.09245300293 3216.63720703125 0.32 -171.076248168945 3413.69702148438 0.34 -177.550689697266 3003.36254882812 0.3 -183.11262512207 28672.052734375 2.85 -190.794464111328 3111.716796875 0.31 -194.081283569336 3054.80810546875 0.3 -200.048919677734 17289.095703125 1.72 -211.143585205078 4624.5439453125 0.46 -214.018432617188 2903.59130859375 0.29 -228.133575439453 33692.7421875 3.35 -229.118698120117 35895.65234375 3.57 -229.154357910156 6166.2578125 0.61 -246.05500793457 10908.7216796875 1.09 -246.14274597168 40747.77734375 4.05 -246.180313110352 44600.65625 4.44 -246.202621459961 5074.580078125 0.5 -262.875 3137.12841796875 0.31 - -RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458 -XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 100.076126098633 13507.232421875 1.34 @@ -1464,46 +733,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 31 -PK$PEAK: m/z int. rel.int. -102.055419921875 13477.2587890625 6.38 -112.087196350098 21468.986328125 10.16 -118.086456298828 211227.515625 100 -129.102722167969 4764.44580078125 2.26 -130.049957275391 69090.96875 32.71 -130.086669921875 13241.359375 6.27 -130.097686767578 65608.203125 31.06 -130.106018066406 8941.12890625 4.23 -131.053649902344 63589.81640625 30.1 -131.089904785156 10938.1142578125 5.18 -134.044998168945 20733.888671875 9.82 -138.092834472656 2852.19946289062 1.35 -147.076293945312 64659.62109375 30.61 -147.113296508789 17257.7421875 8.17 -148.060928344727 14010.34765625 6.63 -148.080200195312 71281.28125 33.75 -148.11637878418 15297.1376953125 7.24 -155.117889404297 3927.92236328125 1.86 -155.703384399414 2784.28930664062 1.32 -160.034820556641 24992.818359375 11.83 -164.929946899414 3443.31860351562 1.63 -169.674926757812 3342.94409179688 1.58 -183.112823486328 73128.03125 34.62 -217.056488037109 13811.8203125 6.54 -229.03271484375 4092.55541992188 1.94 -229.118270874023 17113.9921875 8.1 -239.218215942383 3813.77709960938 1.81 -247.043273925781 11689.3798828125 5.53 -247.066665649414 4645.0556640625 2.2 -247.128723144531 19147.109375 9.06 -247.185501098633 4294.36669921875 2.03 - -RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641 -AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 -XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 13477.2587890625 6.38 @@ -1542,42 +772,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -100.417434692383 3012.53979492188 0.25 -110.071434020996 52747.71484375 4.38 -112.03719329834 1204596.875 100 -112.310897827148 3575.49780273438 0.3 -120.003074645996 4209.83837890625 0.35 -120.065299987793 4691.2216796875 0.39 -125.015129089355 3768.94604492188 0.31 -130.047882080078 4939.74560546875 0.41 -132.053253173828 159884.984375 13.27 -133.03694152832 28776.453125 2.39 -147.712509155273 3520.52807617188 0.29 -153.063125610352 8966.9013671875 0.74 -155.546905517578 4072.21923828125 0.34 -157.506332397461 3476.060546875 0.29 -160.048065185547 216563.09375 17.98 -173.02961730957 17807.7265625 1.48 -178.05859375 386586.875 32.09 -187.09553527832 13148.18359375 1.09 -191.040130615234 161698.859375 13.42 -191.058059692383 6976.28173828125 0.58 -191.076446533203 57719.375 4.79 -193.122222900391 8479.275390625 0.7 -201.073806762695 8188.94873046875 0.68 -203.09098815918 35861.9765625 2.98 -232.06901550293 202170.046875 16.78 -249.095581054688 864044.125 71.73 -256.981597900391 3960.87768554688 0.33 - -RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.417434692383 3012.53979492188 0.25 @@ -1612,28 +807,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -107.339874267578 2320.88403320312 2.8 -110.071655273438 38185.00390625 46.14 -115.528038024902 2485.31811523438 3 -124.155448913574 2436.33129882812 2.94 -140.068161010742 36911.69921875 44.6 -153.270446777344 2888.85546875 3.49 -154.083755493164 21753.724609375 26.29 -157.152938842773 2905.64404296875 3.51 -169.125030517578 2750.21606445312 3.32 -193.291427612305 2772.30908203125 3.35 -212.793746948242 3007.59448242188 3.63 -235.118835449219 4806.6279296875 5.81 -253.152038574219 82753.3125 100 - -RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438 -AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 -XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 107.339874267578 2320.88403320312 2.8 @@ -1654,41 +828,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -101.071365356445 273174.84375 5.97 -101.108093261719 12095.40625 0.26 -102.05549621582 42987.79296875 0.94 -114.091529846191 6941.03369140625 0.15 -129.102386474609 280601.75 6.14 -130.04997253418 4057672.25 88.73 -130.086303710938 442964.03125 9.69 -131.118087768555 118152.0234375 2.58 -143.117980957031 41353.57421875 0.9 -147.076416015625 4573041.5 100 -147.112731933594 538298.125 11.77 -152.067001342773 7151.61181640625 0.16 -161.092346191406 29531.5859375 0.65 -166.086578369141 11339.7890625 0.25 -171.076141357422 8045.1806640625 0.18 -171.112747192383 8939.115234375 0.2 -197.129119873047 15188.845703125 0.33 -208.096954345703 14873.140625 0.33 -225.121765136719 12162.9677734375 0.27 -225.160751342773 8003.52099609375 0.18 -226.107391357422 7962.37255859375 0.17 -242.185470581055 8664.158203125 0.19 -243.133361816406 71680.4296875 1.57 -249.004531860352 8383.3125 0.18 -260.160278320312 153376.6875 3.35 -260.196014404297 57948.74609375 1.27 - -RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.071365356445 273174.84375 5.97 @@ -1722,27 +862,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592 XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -102.054862976074 2515.89672851562 15.73 -107.425888061523 3018.11962890625 18.88 -115.45637512207 3103.68212890625 19.41 -125.070823669434 12441.646484375 77.81 -132.102188110352 11508.607421875 71.97 -144.065383911133 3684.8544921875 23.05 -153.460296630859 2812.95043945312 17.59 -162.076293945312 5988.267578125 37.45 -171.07600402832 5756.02001953125 36 -181.097198486328 4367.5654296875 27.31 -199.107574462891 15989.814453125 100 -263.089477539062 2743.9130859375 17.16 - -RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453 -AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592 -XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 15.73 @@ -1762,38 +882,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -100.917625427246 6046.6025390625 8.42 -114.893188476562 23901.982421875 33.29 -120.00350189209 50695.48046875 70.6 -120.011451721191 4107.23486328125 5.72 -120.842704772949 2651.08349609375 3.69 -128.031997680664 10692.1181640625 14.89 -132.053787231445 2915.28295898438 4.06 -132.306900024414 2790.7412109375 3.89 -150.013809204102 3940.181640625 5.49 -159.014419555664 13139.130859375 18.3 -164.029174804688 12922.8828125 18 -168.126541137695 2528.20141601562 3.52 -177.024536132812 51960.16796875 72.36 -178.974594116211 3382.53393554688 4.71 -191.040161132812 40791.80078125 56.81 -191.076614379883 12475.3291015625 17.37 -203.040481567383 12859.3427734375 17.91 -207.014724731445 71808.90625 100 -207.033813476562 5442.322265625 7.58 -207.051803588867 15503.8115234375 21.59 -218.967727661133 12146.615234375 16.92 -221.051132202148 15837.3603515625 22.05 -265.072113037109 5118.56787109375 7.13 - -RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 100.917625427246 6046.6025390625 8.42 @@ -1824,31 +913,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -104.992698669434 3048620 100 -112.89591217041 40926.08984375 1.34 -123.003486633301 4431.7578125 0.15 -130.049285888672 3339.44555664062 0.11 -135.772277832031 3055.81420898438 0.1 -146.018997192383 27313.734375 0.9 -170.042434692383 11567.099609375 0.38 -176.162475585938 3204.0498046875 0.11 -176.406677246094 3311.90942382812 0.11 -176.992874145508 4265.4697265625 0.14 -186.912292480469 32750.466796875 1.07 -186.995330810547 97608.78125 3.2 -192.990859985352 3744.81689453125 0.12 -204.922805786133 30499.603515625 1 -269.039306640625 5043.013671875 0.17 -269.111785888672 15881.720703125 0.52 - -RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047 -AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 -XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 104.992698669434 3048620 100 @@ -1872,27 +937,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 301 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -100.798370361328 2806.00366210938 6.63 -110.071617126465 42341.19921875 100 -111.075332641602 3045.94897460938 7.19 -156.077011108398 14964.3564453125 35.34 -158.032180786133 3290.30541992188 7.77 -163.617385864258 2439.03857421875 5.76 -169.657821655273 2572.78466796875 6.08 -198.061676025391 6039.43798828125 14.26 -219.839691162109 3130.17553710938 7.39 -253.066848754883 4060.8232421875 9.59 -253.091262817383 3481.53759765625 8.22 -271.077209472656 13609.072265625 32.14 - -RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 -XCMS groupid (grpid): 301 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 100.798370361328 2806.00366210938 6.63 @@ -1912,49 +957,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 34 -PK$PEAK: m/z int. rel.int. -100.076034545898 19949.189453125 2.17 -112.087242126465 329485.15625 35.8 -113.071655273438 4598.30322265625 0.5 -114.05598449707 3411.90991210938 0.37 -114.103385925293 3633.01293945312 0.39 -115.086898803711 33303.1328125 3.62 -116.070877075195 507324.21875 55.12 -127.050193786621 6445.1923828125 0.7 -128.070724487305 7702.47216796875 0.84 -130.097549438477 21197.5234375 2.3 -140.08171081543 49894.98046875 5.42 -141.258346557617 3243.73388671875 0.35 -144.065307617188 4190.72900390625 0.46 -151.123031616211 17538.5546875 1.91 -154.034561157227 3980.0673828125 0.43 -157.108322143555 116164.6953125 12.62 -158.092330932617 116809.53125 12.69 -167.118408203125 5790.71630859375 0.63 -173.092254638672 4668.1748046875 0.51 -175.118896484375 520665.75 56.57 -181.985855102539 15454.2802734375 1.68 -192.113082885742 19024.90625 2.07 -194.128997802734 29506.46875 3.21 -195.11296081543 112700.2421875 12.24 -196.09651184082 45396.34765625 4.93 -209.139068603516 5848.64697265625 0.64 -212.139724731445 4401.76123046875 0.48 -213.123275756836 305202.9375 33.16 -226.11799621582 8838.80078125 0.96 -237.13410949707 6041.72412109375 0.66 -238.117752075195 52792.4453125 5.74 -254.160827636719 98623.3671875 10.71 -255.14485168457 256106.625 27.82 -272.171356201172 920466.25 100 - -RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281 -AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 -XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.076034545898 19949.189453125 2.17 @@ -1996,21 +999,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -101.068878173828 3083.6005859375 1.26 -115.086715698242 3843.61743164062 1.57 -157.133575439453 244224.890625 100 -161.092071533203 185869.75 76.11 -161.105804443359 4702.1435546875 1.93 -185.128646850586 95068.3203125 38.93 - -RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531 -AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 -XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 101.068878173828 3083.6005859375 1.26 @@ -2024,38 +1013,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -102.055404663086 72120.984375 65.76 -103.05867767334 48864.07421875 44.55 -111.366973876953 2833.31323242188 2.58 -130.050003051758 109676.109375 100 -131.05354309082 100056.453125 91.23 -148.060394287109 86676.734375 79.03 -149.064056396484 78624.0078125 71.69 -168.065765380859 5124.88134765625 4.67 -168.085021972656 3935.74194335938 3.59 -169.069152832031 19103.474609375 17.42 -171.077941894531 3176.71948242188 2.9 -196.0625 2881.5732421875 2.63 -196.079696655273 10778.5263671875 9.83 -197.063247680664 10964.5751953125 10 -200.51123046875 2897.78002929688 2.64 -214.089920043945 3769.673828125 3.44 -215.074676513672 16016.048828125 14.6 -216.662963867188 3348.08642578125 3.05 -242.08576965332 19153.349609375 17.46 -243.068954467773 3263.1953125 2.98 -260.096435546875 13470.7333984375 12.28 -261.079376220703 10932.662109375 9.97 -278.105987548828 5054.4541015625 4.61 - -RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976 -XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 102.055404663086 72120.984375 65.76 @@ -2086,42 +1044,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 XCMS groupid (grpid): 313 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -102.055374145508 99060.15625 12.22 -104.053268432617 810346.25 100 -105.037216186523 4860.92724609375 0.6 -105.119819641113 3536.46728515625 0.44 -121.028755187988 4230.94873046875 0.52 -122.060264587402 48331.40625 5.96 -130.049957275391 166260.296875 20.52 -130.059768676758 5725.16845703125 0.71 -131.016021728516 21972.888671875 2.71 -133.031845092773 643111.375 79.36 -136.075653076172 6655.1328125 0.82 -138.59294128418 3106.81518554688 0.38 -140.033798217773 4807.77783203125 0.59 -140.070190429688 5408.396484375 0.67 -142.049545288086 3321.40600585938 0.41 -147.306976318359 3170.48095703125 0.39 -149.023406982422 131090.984375 16.18 -150.058334350586 539588 66.59 -153.8173828125 2858.638671875 0.35 -167.081314086914 15029.8408203125 1.85 -168.065551757812 121723.78125 15.02 -170.062957763672 31012.787109375 3.83 -185.091812133789 4823.31982421875 0.6 -186.126800537109 3235.509765625 0.4 -216.06852722168 75573.1875 9.33 -262.074645996094 45437.76171875 5.61 -279.099304199219 7316.77685546875 0.9 - -RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766 -AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 -XCMS groupid (grpid): 313 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055374145508 99060.15625 12.22 @@ -2156,70 +1079,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 55 -PK$PEAK: m/z int. rel.int. -116.986145019531 90175.0546875 39.39 -122.500762939453 2979.67431640625 1.3 -126.041282653809 2491.48876953125 1.09 -134.996520996094 69683.921875 30.44 -135.49528503418 2877.74267578125 1.26 -136.076446533203 2825.89599609375 1.23 -140.002105712891 17324.423828125 7.57 -149.023315429688 6188.7568359375 2.7 -150.026840209961 14024.232421875 6.13 -153.00715637207 5269.6083984375 2.3 -158.012557983398 26838.8359375 11.72 -165.993453979492 21357.70703125 9.33 -169.017684936523 22446.642578125 9.8 -176.023086547852 3675.767578125 1.61 -181.017181396484 10685.3251953125 4.67 -183.033020019531 17021.66015625 7.43 -183.073638916016 4145.4111328125 1.81 -184.004364013672 93690.78125 40.92 -187.028121948242 27162.12109375 11.86 -189.010116577148 3022.36352539062 1.32 -192.032958984375 60132.24609375 26.26 -194.048858642578 45500.17578125 19.87 -196.004333496094 4326.826171875 1.89 -197.012634277344 5415.9453125 2.37 -199.027328491211 3211.62231445312 1.4 -201.04377746582 27710.078125 12.1 -202.015289306641 23209.02734375 10.14 -206.01237487793 16058.1005859375 7.01 -207.020263671875 28911.111328125 12.63 -208.028656005859 6188.95556640625 2.7 -209.879653930664 2802.0390625 1.22 -210.043792724609 56488.05859375 24.67 -212.058700561523 40054.265625 17.49 -214.049499511719 3524.46118164062 1.54 -220.028350830078 27485.8828125 12.01 -224.023071289062 51054.2734375 22.3 -225.031646728516 4745.40576171875 2.07 -233.060745239258 14478.4443359375 6.32 -235.028106689453 23754.62109375 10.38 -235.074905395508 17054.966796875 7.45 -238.038360595703 160082.4375 69.92 -242.033233642578 39547.27734375 17.27 -247.039764404297 10463.0517578125 4.57 -252.053573608398 3761.64624023438 1.64 -253.038848876953 11243.70703125 4.91 -256.048950195312 228947.234375 100 -258.058746337891 2875.9072265625 1.26 -260.416839599609 3550.6279296875 1.55 -261.054290771484 76607.53125 33.46 -274.060211181641 10396.4326171875 4.54 -279.064910888672 59201.4765625 25.86 -279.905609130859 3107.13793945312 1.36 -280.049163818359 13564.6298828125 5.92 -280.126281738281 3274.9765625 1.43 -302.081359863281 12904.4560546875 5.64 - -RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 -XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 116.986145019531 90175.0546875 39.39 @@ -2282,25 +1142,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942 XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -103.054763793945 34028.828125 3.95 -119.951507568359 2629.16333007812 0.31 -120.081024169922 861520.9375 100 -134.045181274414 4133.95068359375 0.48 -150.797470092773 2805.65991210938 0.33 -153.656585693359 2774.79541015625 0.32 -153.720336914062 3543.21435546875 0.41 -189.584426879883 3025.72802734375 0.35 -221.813919067383 2534.84301757812 0.29 -267.996520996094 2868.07666015625 0.33 - -RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469 -AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942 -XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.054763793945 34028.828125 3.95 @@ -2318,29 +1160,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -102.877166748047 11391.2080078125 0.29 -103.039733886719 70818.046875 1.77 -108.379875183105 10036.453125 0.25 -110.035354614258 195952.484375 4.91 -115.039245605469 235067.4375 5.89 -128.045989990234 15684.4697265625 0.39 -133.049682617188 278702.75 6.98 -136.014266967773 390351.4375 9.78 -153.040725708008 3993260.75 100 -154.024703979492 390008.625 9.77 -169.74462890625 11478.4873046875 0.29 -276.099914550781 12241.7314453125 0.31 -283.922821044922 10031.16015625 0.25 -301.9716796875 10684.52734375 0.27 - -RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 -XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 102.877166748047 11391.2080078125 0.29 @@ -2362,27 +1182,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 332 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -111.116577148438 2635.97485351562 3.74 -113.805793762207 2529.7333984375 3.59 -127.086990356445 3527.62426757812 5 -160.03483581543 3110.06176757812 4.41 -176.903930664062 2737.58935546875 3.88 -194.251007080078 2985.20288085938 4.23 -200.040542602539 2946.06127929688 4.18 -214.034713745117 5480.310546875 7.77 -230.111846923828 3778.5263671875 5.36 -269.040222167969 2981.3544921875 4.23 -287.050201416016 70541.3828125 100 -304.021636962891 2973.06982421875 4.21 - -RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 -XCMS groupid (grpid): 332 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.116577148438 2635.97485351562 3.74 @@ -2402,32 +1202,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 XCMS groupid (grpid): 346 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -112.08748626709 146886.8125 0.82 -112.094039916992 21488.705078125 0.12 -113.071746826172 19570.8203125 0.11 -114.102615356445 20782.029296875 0.12 -115.087265014648 22572.4765625 0.13 -116.070877075195 1167010.625 6.51 -118.086471557617 17936758 100 -130.088272094727 18935.30078125 0.11 -130.097534179688 535976.9375 2.99 -157.108123779297 159862.4375 0.89 -158.092407226562 499801.9375 2.79 -173.093551635742 16882.005859375 0.09 -175.118896484375 6728599.5 37.51 -248.061279296875 26782.0078125 0.15 -287.312866210938 15858.4033203125 0.09 -303.088562011719 14864.9921875 0.08 -309.474395751953 14699.423828125 0.08 - -RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625 -AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 -XCMS groupid (grpid): 346 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.08748626709 146886.8125 0.82 @@ -2452,61 +1227,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 46 -PK$PEAK: m/z int. rel.int. -100.039398193359 6943.6611328125 1.37 -100.112838745117 3517.724609375 0.69 -108.044715881348 5075.48486328125 1 -109.028762817383 3518.97973632812 0.69 -110.060173034668 5335.84228515625 1.05 -111.044456481934 7202.50927734375 1.42 -112.039627075195 69982.8828125 13.77 -114.054962158203 7522.70703125 1.48 -115.038757324219 3757.9150390625 0.74 -116.107208251953 5378.05078125 1.06 -118.049652099609 3018.99682617188 0.59 -122.060455322266 4224.17333984375 0.83 -125.048110961914 3349.43823242188 0.66 -126.054931640625 6800.45947265625 1.34 -126.091926574707 2745.97192382812 0.54 -127.039161682129 68500.3046875 13.48 -128.107284545898 68840.234375 13.55 -132.101989746094 188093.140625 37.02 -138.054840087891 17720.330078125 3.49 -138.091400146484 3979.52783203125 0.78 -140.107070922852 13942.1748046875 2.74 -143.057708740234 73909.4765625 14.55 -144.101989746094 65417.16796875 12.88 -145.049468994141 14035.1279296875 2.76 -152.106552124023 6772.66015625 1.33 -156.065856933594 23545.328125 4.63 -161.068115234375 80188.5546875 15.78 -163.074829101562 3530.64184570312 0.69 -164.107452392578 33111.4296875 6.52 -166.049087524414 5023.00244140625 0.99 -166.122802734375 5457.59716796875 1.07 -168.102172851562 22264.28515625 4.38 -170.117309570312 23073.28125 4.54 -174.076141357422 5431.16455078125 1.07 -174.112564086914 5989.57080078125 1.18 -182.117980957031 15173.0595703125 2.99 -184.060440063477 6674.87646484375 1.31 -194.117584228516 16448.00390625 3.24 -202.071670532227 4120.669921875 0.81 -210.112442016602 43590.50390625 8.58 -212.128082275391 145393.953125 28.62 -220.082168579102 22131.724609375 4.36 -230.138656616211 508058.0625 100 -248.149200439453 51917.765625 10.22 -258.133483886719 443114.375 87.22 -276.143981933594 392024.59375 77.16 - -RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422 -AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 -XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 100.039398193359 6943.6611328125 1.37 @@ -2560,27 +1281,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203 XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -102.055358886719 142350.5625 1.73 -103.047714233398 7654.904296875 0.09 -103.054664611816 271591.96875 3.3 -120.080993652344 8218329 100 -130.049957275391 210526.734375 2.56 -131.049209594727 34446.6640625 0.42 -148.060363769531 533971.5625 6.5 -148.891082763672 5547.021484375 0.07 -177.852951049805 5688.75244140625 0.07 -249.123413085938 14290.17578125 0.17 -256.870849609375 6559.6240234375 0.08 -295.129028320312 57312.61328125 0.7 - -RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016 -AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203 -XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.055358886719 142350.5625 1.73 @@ -2600,40 +1301,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -102.501098632812 2634.53149414062 2.76 -104.107406616211 78233.4765625 82 -104.779418945312 2619.09838867188 2.75 -120.003631591797 12038.4755859375 12.62 -123.053741455078 3649.71142578125 3.83 -124.959274291992 3187.64526367188 3.34 -134.018905639648 95404.9453125 100 -151.04768371582 45033.75 47.2 -151.083587646484 11767.1416015625 12.33 -152.031875610352 34158.91796875 35.8 -164.930053710938 26157.40234375 27.42 -168.170883178711 2864.22802734375 3 -169.058334350586 41951.765625 43.97 -169.094284057617 5771.51220703125 6.05 -180.001739501953 3173.91796875 3.33 -180.904067993164 15171.927734375 15.9 -233.934051513672 3479.39086914062 3.65 -235.103302001953 3239.46142578125 3.4 -238.991271972656 14557.9658203125 15.26 -253.078491210938 6074.93798828125 6.37 -280.08935546875 5121.08447265625 5.37 -281.074127197266 13575.4345703125 14.23 -298.067443847656 8395.75 8.8 -298.100677490234 33910.890625 35.54 -298.133453369141 5547.06982421875 5.81 - -RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 -XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.501098632812 2634.53149414062 2.76 @@ -2666,26 +1334,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -111.537490844727 2589.2255859375 0.65 -116.070930480957 399363.4375 100 -120.955596923828 2879.787109375 0.72 -128.070510864258 3172.29931640625 0.79 -159.112930297852 57991.0546875 14.52 -167.08186340332 4477.3642578125 1.12 -171.076034545898 2725.41967773438 0.68 -185.092102050781 5634.4248046875 1.41 -187.108093261719 27319.478515625 6.84 -203.102722167969 98053.7265625 24.55 -213.085845947266 4722.02392578125 1.18 - -RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719 -AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666 -XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 111.537490844727 2589.2255859375 0.65 @@ -2704,56 +1353,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 41 -PK$PEAK: m/z int. rel.int. -101.071395874023 18300.72265625 14.83 -110.023971557617 88799.8046875 71.98 -110.071678161621 4078.85327148438 3.31 -113.108039855957 4713.57666015625 3.82 -124.075775146484 4389.90283203125 3.56 -127.050109863281 4293.4560546875 3.48 -129.065963745117 4180.9111328125 3.39 -129.102508544922 11941.1533203125 9.68 -130.049957275391 123366.5 100 -131.045059204102 29113.298828125 23.6 -131.118392944336 12747.1845703125 10.33 -138.091598510742 18277.814453125 14.82 -141.065948486328 7267.92138671875 5.89 -141.102569580078 16653.923828125 13.5 -147.076400756836 62051.40625 50.3 -152.033843994141 5171.01904296875 4.19 -152.070327758789 4126.0048828125 3.34 -155.045593261719 5225.84326171875 4.24 -155.118270874023 7250.77001953125 5.88 -156.029037475586 113651.671875 92.13 -157.097305297852 11774.015625 9.54 -169.060745239258 11740.919921875 9.52 -169.234603881836 2946.80346679688 2.39 -170.044723510742 57504.55078125 46.61 -172.071853637695 12358.83984375 10.02 -173.055679321289 109214.0390625 88.53 -182.128372192383 23088.28125 18.72 -183.112823486328 70923.25 57.49 -186.08821105957 6221.98974609375 5.04 -187.071319580078 66795.359375 54.14 -190.082260131836 98184.53125 79.59 -199.106979370117 6042.24609375 4.9 -200.140121459961 12713.0029296875 10.31 -204.097839355469 68957.71875 55.9 -211.107452392578 22775.44140625 18.46 -224.080169677734 4738.3037109375 3.84 -226.79020690918 3202.00537109375 2.6 -228.13493347168 14781.4248046875 11.98 -258.145233154297 13773.197265625 11.16 -261.076416015625 4368.72607421875 3.54 -285.155242919922 5692.4150390625 4.61 - -RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 -XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071395874023 18300.72265625 14.83 @@ -2802,42 +1402,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -102.055488586426 3576.6201171875 2.29 -106.050354003906 46062.7578125 29.46 -114.09162902832 24265.951171875 15.52 -116.034889221191 3464.34204101562 2.22 -116.070938110352 47780.54296875 30.56 -118.086624145508 18764.42578125 12 -120.065841674805 5843.3857421875 3.74 -125.10701751709 6236.45361328125 3.99 -143.081573486328 16498.578125 10.55 -145.061111450195 4047.91162109375 2.59 -155.11897277832 3734.548828125 2.39 -157.060852050781 18543.07421875 11.86 -159.112808227539 156353.765625 100 -161.092071533203 46908.3671875 30 -173.128387451172 70398.625 45.03 -175.071090698242 33748.87890625 21.58 -183.11262512207 4677.25048828125 2.99 -187.107650756836 12120.2392578125 7.75 -189.086807250977 20967.38671875 13.41 -193.081909179688 63796.453125 40.8 -201.123672485352 34563.19140625 22.11 -205.117584228516 26845.326171875 17.17 -208.270767211914 3350.55541992188 2.14 -255.378860473633 3034.83129882812 1.94 -276.966583251953 3468.1474609375 2.22 -304.058044433594 3342.54663085938 2.14 -304.39501953125 3399.11840820312 2.17 - -RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 -XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055488586426 3576.6201171875 2.29 @@ -2872,24 +1437,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -133.049545288086 5159.76806640625 0.38 -155.031463623047 6253.12939453125 0.46 -156.391296386719 3223.2578125 0.24 -174.132141113281 6437.02978515625 0.47 -175.02262878418 1363466.75 100 -193.032424926758 3446.2578125 0.25 -193.298492431641 2871.95751953125 0.21 -216.04899597168 22096.67578125 1.62 -307.064575195312 124718.9375 9.15 - -RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 133.049545288086 5159.76806640625 0.38 @@ -2906,45 +1454,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 30 -PK$PEAK: m/z int. rel.int. -101.071449279785 48478.1953125 3.65 -102.055252075195 7670.65087890625 0.58 -107.049453735352 45553.19921875 3.43 -118.064765930176 5521.37060546875 0.42 -119.049392700195 170980.6875 12.88 -129.102386474609 19331.947265625 1.46 -130.049987792969 634170.25 47.77 -130.086410522461 27528.513671875 2.07 -136.075744628906 1327431.125 100 -142.047698974609 4177.8212890625 0.31 -147.044296264648 79662.3125 6 -147.076385498047 580076.5625 43.7 -147.112426757812 29871.99609375 2.25 -164.070419311523 6033.85009765625 0.45 -165.054351806641 4315.41455078125 0.33 -171.076309204102 4954.19189453125 0.37 -181.097259521484 39991.01171875 3.01 -182.080657958984 3655.09594726562 0.28 -195.074569702148 17532.904296875 1.32 -202.086074829102 6956.16845703125 0.52 -208.992401123047 3394.27856445312 0.26 -213.083847045898 15632.0244140625 1.18 -248.093536376953 5122.92138671875 0.39 -258.075561523438 4643.25 0.35 -266.110534667969 46120.03125 3.47 -274.932250976562 3154.478515625 0.24 -276.086181640625 35498.7421875 2.67 -293.112335205078 16164.1708984375 1.22 -310.14013671875 39121.29296875 2.95 -310.173400878906 6785.9521484375 0.51 - -RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 101.071449279785 48478.1953125 3.65 @@ -2982,47 +1492,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 32 -PK$PEAK: m/z int. rel.int. -102.055267333984 25959.181640625 1.56 -103.05436706543 7600.23388671875 0.46 -107.049491882324 6836.66650390625 0.41 -109.065208435059 5418.91796875 0.33 -119.049354553223 371885.4375 22.41 -120.052780151367 7634.90185546875 0.46 -121.065139770508 9486.77734375 0.57 -123.044273376465 666841.75 40.19 -130.049957275391 285675.53125 17.22 -131.053817749023 35711.140625 2.15 -136.075714111328 1659194.25 100 -137.061065673828 4383.38623046875 0.26 -137.079177856445 113667.5234375 6.85 -147.043991088867 318522.1875 19.2 -147.076293945312 62146.0859375 3.75 -148.047470092773 6516.5263671875 0.39 -148.080047607422 35857.18359375 2.16 -151.880661010742 4251.25390625 0.26 -165.054595947266 1321395.125 79.64 -166.294631958008 4826.2314453125 0.29 -182.081146240234 536583.5625 32.34 -202.086196899414 256501.421875 15.46 -202.100662231445 5722.71240234375 0.34 -208.105499267578 5755.10595703125 0.35 -212.064331054688 61784.80859375 3.72 -248.091522216797 136433.484375 8.22 -248.334350585938 4942.72265625 0.3 -250.001190185547 4457.26806640625 0.27 -275.164428710938 4258.0537109375 0.26 -290.621398925781 4374.6171875 0.26 -294.096374511719 93190.0859375 5.62 -311.131652832031 58676.25390625 3.54 - -RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 -XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 102.055267333984 25959.181640625 1.56 @@ -3062,26 +1532,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -101.525428771973 4244.95068359375 26.63 -119.048828125 4152.005859375 26.04 -123.043998718262 4032.08984375 25.29 -124.907073974609 4038.091796875 25.33 -130.359146118164 3944.45581054688 24.74 -136.075454711914 9064.216796875 56.86 -150.716735839844 4027.36254882812 25.26 -165.054809570312 15942.01171875 100 -285.324310302734 4988.541015625 31.29 -313.157501220703 6084.83349609375 38.17 -329.386474609375 3902.72241210938 24.48 - -RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 -XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 26.63 @@ -3100,53 +1551,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 38 -PK$PEAK: m/z int. rel.int. -100.000617980957 2764.93823242188 1.39 -101.071342468262 52776.33203125 26.46 -110.060340881348 24591.759765625 12.33 -116.03458404541 7157.07080078125 3.59 -118.086532592773 152523.0625 76.46 -125.355590820312 2952.05908203125 1.48 -127.08674621582 14919.6650390625 7.48 -129.065933227539 16939.873046875 8.49 -129.10237121582 7230.80224609375 3.62 -129.56950378418 3229.58862304688 1.62 -131.117965698242 30788.45703125 15.43 -133.050811767578 7192.8984375 3.61 -133.060806274414 179811.671875 90.14 -138.091247558594 16915.5078125 8.48 -143.117614746094 6017.39697265625 3.02 -154.09748840332 199481.4375 100 -154.110397338867 6653.892578125 3.34 -155.015762329102 4930.830078125 2.47 -155.081466674805 134560.96875 67.46 -155.117370605469 11757.0791015625 5.89 -157.133438110352 94024.890625 47.13 -172.10791015625 36266.9609375 18.18 -182.092483520508 98820.796875 49.54 -182.128387451172 56813.08203125 28.48 -183.076568603516 32172.50390625 16.13 -183.112655639648 61549.1640625 30.85 -185.128265380859 24880.546875 12.47 -186.087173461914 34429.53125 17.26 -187.071228027344 90435.7109375 45.34 -189.123641967773 17734.556640625 8.89 -200.103057861328 19847.759765625 9.95 -200.138961791992 14177.5244140625 7.11 -204.097778320312 75055.6953125 37.63 -208.096878051758 5119.6318359375 2.57 -210.124572753906 14695.6591796875 7.37 -225.123199462891 4797.7587890625 2.41 -245.35807800293 3679.95971679688 1.84 -299.171508789062 68947.8515625 34.56 - -RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266 -AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 -XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 100.000617980957 2764.93823242188 1.39 @@ -3192,45 +1597,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 30 -PK$PEAK: m/z int. rel.int. -101.071365356445 281855.375 20.7 -101.206703186035 3570.3681640625 0.26 -102.055252075195 27374.044921875 2.01 -108.080657958984 4892.19140625 0.36 -110.096794128418 54158.46875 3.98 -110.366577148438 3414.05200195312 0.25 -112.076057434082 25181.931640625 1.85 -112.1123046875 27374.921875 2.01 -120.065795898438 58136.41796875 4.27 -122.827262878418 3484.9326171875 0.26 -128.107086181641 210197.671875 15.44 -129.102355957031 82072.0234375 6.03 -130.049896240234 16937.451171875 1.24 -138.091171264648 7357.27392578125 0.54 -142.122650146484 7350.7763671875 0.54 -155.117385864258 29359.177734375 2.16 -157.097015380859 3848.41821289062 0.28 -173.128433227539 1361521.5 100 -185.092910766602 3295.83618164062 0.24 -187.14387512207 13825.490234375 1.02 -189.085006713867 4207.75341796875 0.31 -196.677001953125 3836.27905273438 0.28 -201.123336791992 135561.265625 9.96 -201.141998291016 4870.205078125 0.36 -207.098205566406 13862.3974609375 1.02 -219.133499145508 21399.53125 1.57 -221.113983154297 5093.689453125 0.37 -241.118682861328 6213.60546875 0.46 -259.129089355469 6648.86767578125 0.49 -302.170257568359 15380.2099609375 1.13 - -RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 101.071365356445 281855.375 20.7 @@ -3268,19 +1635,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -129.365707397461 3141.83325195312 52.63 -155.72932434082 2785.9228515625 46.67 -190.997634887695 3309.103515625 55.44 -323.039398193359 5969.2158203125 100 - -RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 129.365707397461 3141.83325195312 52.63 @@ -3292,23 +1647,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 XCMS groupid (grpid): 429 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -110.071594238281 18136.025390625 100 -111.771446228027 2785.8037109375 15.36 -117.990272521973 2784.25244140625 15.35 -156.076690673828 14272.5439453125 78.7 -165.825180053711 2898.11499023438 15.98 -202.852157592773 3820.03295898438 21.06 -255.132080078125 4374.06005859375 24.12 -309.125244140625 6484.82861328125 35.76 - -RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453 -AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 -XCMS groupid (grpid): 429 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071594238281 18136.025390625 100 @@ -3324,36 +1663,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -102.055389404297 43917.640625 27.43 -116.071266174316 3441.60864257812 2.15 -120.066108703613 6721.34130859375 4.2 -130.049896240234 44563.1484375 27.84 -140.071151733398 4148.013671875 2.59 -140.829498291016 3129.73681640625 1.96 -148.060455322266 145551.5625 90.92 -157.133605957031 146843.640625 91.73 -157.146484375 5521.52978515625 3.45 -171.14924621582 160079.421875 100 -184.060195922852 4940.064453125 3.09 -185.09196472168 5715.46435546875 3.57 -185.128387451172 36109.0546875 22.56 -199.144058227539 17213.208984375 10.75 -201.087432861328 12005.2353515625 7.5 -203.150924682617 6211.09521484375 3.88 -219.097793579102 77444.078125 48.38 -227.102386474609 3936.34204101562 2.46 -233.113830566406 20265.533203125 12.66 -298.115844726562 3825.31762695312 2.39 -332.199829101562 3429.04418945312 2.14 - -RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648 -XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.055389404297 43917.640625 27.43 @@ -3382,45 +1692,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 30 -PK$PEAK: m/z int. rel.int. -102.055374145508 34924.125 6.12 -115.054656982422 6235.50390625 1.09 -117.057525634766 7535.74072265625 1.32 -117.070014953613 3981.421875 0.7 -118.06526184082 3313.49340820312 0.58 -130.050109863281 5298.71533203125 0.93 -130.065170288086 154406.5 27.04 -132.08088684082 241756.265625 42.34 -132.654556274414 3404.462890625 0.6 -142.065338134766 21583.1640625 3.78 -144.080795288086 226135.8125 39.61 -146.03205871582 3363.439453125 0.59 -148.061050415039 5300.45068359375 0.93 -159.091644287109 570973.625 100 -160.075546264648 34526.1875 6.05 -170.059982299805 211147.203125 36.98 -172.07551574707 4901.2236328125 0.86 -182.887130737305 3075.35620117188 0.54 -185.055389404297 3717.88793945312 0.65 -187.143936157227 3376.67846679688 0.59 -188.070907592773 6617.0166015625 1.16 -194.829803466797 3063.95654296875 0.54 -200.221343994141 3180.76538085938 0.56 -271.107147216797 3924.17333984375 0.69 -290.107299804688 6318.23876953125 1.11 -292.225799560547 2910.02954101562 0.51 -299.102294921875 15727.2548828125 2.75 -317.113159179688 89027.9609375 15.59 -326.211242675781 3113.96240234375 0.55 -347.064605712891 3606.46557617188 0.63 - 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-RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562 -AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 -XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 101.071464538574 86710.421875 15.64 @@ -3638,51 +1820,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 36 -PK$PEAK: m/z int. rel.int. -102.055854797363 3649.76806640625 0.58 -105.000877380371 21843.5390625 3.46 -105.978240966797 16929.64453125 2.68 -114.001205444336 5401.21875 0.86 -115.332595825195 2863.03198242188 0.45 -117.995635986328 6680.578125 1.06 -120.929710388184 3742.619140625 0.59 -122.027206420898 630996.9375 100 -129.065841674805 5467.37353515625 0.87 -130.049880981445 89298.3984375 14.15 -133.97380065918 3322.43627929688 0.53 -147.075790405273 4942.33642578125 0.78 -153.065643310547 21011.271484375 3.33 -155.081329345703 15498.724609375 2.46 -159.021469116211 4183.79833984375 0.66 -166.08576965332 15743.5009765625 2.5 -177.983581542969 3330.93481445312 0.53 -177.998931884766 94394.7890625 14.96 -181.060760498047 15360.033203125 2.43 -182.955184936523 3090.01928710938 0.49 -185.037857055664 70349.6328125 11.15 -186.021575927734 4229.36962890625 0.67 -187.98405456543 6168.15185546875 0.98 -195.025466918945 167427.5 26.53 -196.985687255859 3185.62890625 0.5 -199.071365356445 32294.99609375 5.12 -200.077560424805 3179.97290039062 0.5 -205.993682861328 15178.85546875 2.41 -214.438735961914 3650.29370117188 0.58 -223.020294189453 87710.484375 13.9 -231.043258666992 262361.84375 41.58 -255.20866394043 3233.64282226562 0.51 -265.029479980469 3436.65844726562 0.54 -289.030517578125 27543.3359375 4.37 -335.035797119141 7070.41162109375 1.12 -352.061828613281 13867.8984375 2.2 - 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-RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.071388244629 21639.20703125 9.06 @@ -3972,31 +1987,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -100.313407897949 6955.587890625 2.46 -103.620452880859 5906.43359375 2.09 -119.049507141113 64195.64453125 22.75 -120.495223999023 7355.00341796875 2.61 -123.044242858887 108771.984375 38.55 -124.589881896973 6751.685546875 2.39 -136.07568359375 282181.375 100 -147.044326782227 42011.515625 14.89 -152.85009765625 7171.017578125 2.54 -165.054473876953 226403.40625 80.23 -182.081146240234 131745.671875 46.69 -215.139312744141 8024.45361328125 2.84 -216.112915039062 12873.7197265625 4.56 -216.143112182617 8893.7724609375 3.15 -351.907806396484 7833.08203125 2.78 -362.615264892578 7317.9599609375 2.59 - -RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734 -AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 -XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.313407897949 6955.587890625 2.46 @@ -4020,20 +2011,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 XCMS groupid (grpid): 537 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -113.532424926758 3462.68896484375 100 -117.139762878418 3111.56518554688 89.86 -141.411041259766 2775.10424804688 80.14 -159.579620361328 2853.40112304688 82.4 -165.934677124023 2729.99926757812 78.84 - -RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609 -AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 -XCMS groupid (grpid): 537 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.532424926758 3462.68896484375 100 @@ -4046,65 +2024,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 50 -PK$PEAK: m/z int. rel.int. -100.076095581055 4223.64794921875 4.36 -101.071472167969 21753.130859375 22.46 -102.05534362793 50440.78515625 52.09 -104.107398986816 47196.265625 48.74 -110.071533203125 4443.50634765625 4.59 -114.220054626465 3213.68969726562 3.32 -116.03475189209 3196.67041015625 3.3 -117.10285949707 6121.96826171875 6.32 -118.086524963379 16217.6533203125 16.75 -125.000282287598 4368.8046875 4.51 -129.066009521484 18012.0546875 18.6 -130.04997253418 96838.703125 100 -131.118087768555 30397.408203125 31.39 -133.060836791992 42877.125 44.28 -134.044967651367 25365.65625 26.19 -136.039611816406 6515.16064453125 6.73 -138.091369628906 3963.455078125 4.09 -143.117660522461 5864.55029296875 6.06 -147.076461791992 83375.03125 86.1 -148.060440063477 4635.51611328125 4.79 -155.119430541992 3334.48291015625 3.44 -164.034393310547 3762.45971679688 3.89 -164.381927490234 3705.5849609375 3.83 -166.0859375 4228.22705078125 4.37 -181.061477661133 14544.5859375 15.02 -182.04411315918 6492.74072265625 6.7 -183.112747192383 29747.037109375 30.72 -185.055297851562 24151.201171875 24.94 -198.331970214844 3221.4560546875 3.33 -199.071716308594 14453.8740234375 14.93 -200.139236450195 3833.708984375 3.96 -201.123031616211 18128.90625 18.72 -203.066314697266 4801.16162109375 4.96 -208.095642089844 3760.8115234375 3.88 -211.107971191406 7991.84423828125 8.25 -212.102645874023 5930.95654296875 6.12 -215.139282226562 55490.32421875 57.3 -226.081939697266 4692.2080078125 4.85 -227.065521240234 37410.06640625 38.63 -228.050659179688 14183.55078125 14.65 -228.134399414062 6825.44970703125 7.05 -229.118469238281 7639.3603515625 7.89 -243.133636474609 7807.06982421875 8.06 -244.092803955078 65509.8125 67.65 -245.076950073242 60033.27734375 61.99 -258.109161376953 24368.775390625 25.16 -262.103668212891 46524.4375 48.04 -272.436157226562 3337.22216796875 3.45 -370.075561523438 3940.17626953125 4.07 -375.224273681641 4388.0234375 4.53 - -RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594 -AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 -XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 100.076095581055 4223.64794921875 4.36 @@ -4162,32 +2082,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -102.766708374023 3929.609375 7.41 -117.806762695312 3366.19604492188 6.35 -118.686012268066 3622.3388671875 6.83 -123.743171691895 3217.89379882812 6.07 -125.071006774902 5570.35595703125 10.5 -128.317962646484 2899.56469726562 5.47 -136.075881958008 20010.845703125 37.73 -155.045272827148 3647.17114257812 6.88 -165.054244995117 5754.60986328125 10.85 -167.081008911133 6179.26220703125 11.65 -175.066543579102 3524.22631835938 6.64 -185.092147827148 53042.44140625 100 -196.061447143555 4606.38916015625 8.68 -213.08674621582 5382.7021484375 10.15 -279.134704589844 22566.8359375 42.54 -317.111999511719 7535.61669921875 14.21 -359.123138427734 5193.3125 9.79 - -RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625 -AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 -XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.766708374023 3929.609375 7.41 @@ -4212,36 +2107,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -116.995132446289 136892.984375 1.66 -124.999984741211 42946.36328125 0.52 -136.999877929688 238328.71875 2.89 -140.010681152344 93211.8828125 1.13 -140.528503417969 8499.00390625 0.1 -155.010330200195 8256080.5 100 -173.020904541016 679665.5625 8.23 -173.036026000977 18195.396484375 0.22 -178.950942993164 31425.779296875 0.38 -196.037170410156 44366.0078125 0.54 -201.402801513672 7493.45556640625 0.09 -211.03645324707 526844.25 6.38 -213.640502929688 9425.62890625 0.11 -216.965560913086 144223.203125 1.75 -229.04704284668 521291.78125 6.31 -234.9765625 620313.9375 7.51 -247.057693481445 135150.9375 1.64 -291.002990722656 192032.71875 2.33 -309.012908935547 35465.66796875 0.43 -311.400085449219 10430.2568359375 0.13 -376.881713867188 8704.376953125 0.11 - -RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 -XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 116.995132446289 136892.984375 1.66 @@ -4270,21 +2136,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -136.061737060547 186923.140625 67.72 -137.045791625977 276035.78125 100 -149.350723266602 2960.25122070312 1.07 -155.559341430664 3138.55590820312 1.14 -207.745498657227 2866.4462890625 1.04 -305.455352783203 3670.34033203125 1.33 - -RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 -XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 136.061737060547 186923.140625 67.72 @@ -4298,46 +2150,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 625 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 31 -PK$PEAK: m/z int. rel.int. -102.055419921875 29241.109375 5.9 -104.053215026855 36839.7578125 7.44 -109.02864074707 18452.52734375 3.72 -111.270988464355 3561.50805664062 0.72 -116.052536010742 3233.939453125 0.65 -116.070777893066 13699.947265625 2.77 -126.055152893066 96099.703125 19.4 -127.451728820801 3604.42553710938 0.73 -130.050262451172 4331.92431640625 0.87 -132.102096557617 40127.29296875 8.1 -138.054977416992 495429.3125 100 -143.08235168457 5169.75390625 1.04 -144.0654296875 110722.25 22.35 -144.076126098633 5807.7001953125 1.17 -159.075912475586 12614.484375 2.55 -161.074722290039 4780.4208984375 0.96 -163.027908325195 3617.16259765625 0.73 -168.065414428711 104829.1171875 21.16 -171.076583862305 7918.15283203125 1.6 -173.12809753418 6250.19384765625 1.26 -179.168167114258 3541.37573242188 0.71 -186.075805664062 92374.96875 18.65 -187.071105957031 19836.36328125 4 -189.06901550293 20552.5390625 4.15 -189.086181640625 6041.65234375 1.22 -201.086990356445 23055.71875 4.65 -270.140502929688 3485.42749023438 0.7 -276.108459472656 36373.86328125 7.34 -293.534423828125 3759.82836914062 0.76 -302.942840576172 3783.8955078125 0.76 -344.885498046875 3337.09936523438 0.67 - -RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625 -AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 -XCMS groupid (grpid): 625 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 29241.109375 5.9 @@ -4376,26 +2189,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 641 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -101.072120666504 3460.662109375 2.89 -130.050003051758 23700.412109375 19.76 -143.118316650391 6467.0634765625 5.39 -147.076400756836 57435.73046875 47.89 -171.114654541016 3607.89379882812 3.01 -187.107620239258 12488.6435546875 10.41 -212.347091674805 2953.01245117188 2.46 -227.102462768555 13762.5078125 11.47 -244.129257202148 119940.1875 100 -291.886047363281 3740.046875 3.12 -299.767974853516 4064.77465820312 3.39 - -RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375 -AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 -XCMS groupid (grpid): 641 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.072120666504 3460.662109375 2.89 @@ -4414,65 +2208,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 651 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 50 -PK$PEAK: m/z int. rel.int. -101.071632385254 21183.01171875 8.79 -110.024345397949 4356.50732421875 1.81 -115.050491333008 95092.8828125 39.44 -115.058029174805 5113.0302734375 2.12 -125.035163879395 3798.44970703125 1.58 -128.03466796875 7057.6240234375 2.93 -129.066192626953 14344.888671875 5.95 -132.076797485352 241117.15625 100 -136.039596557617 19952.20703125 8.27 -138.091293334961 7483.42236328125 3.1 -139.050628662109 14222.2255859375 5.9 -139.131530761719 3395.9853515625 1.41 -153.06575012207 6803.0126953125 2.82 -156.076614379883 6305.38037109375 2.62 -164.034301757812 8484.1953125 3.52 -167.044952392578 8397.5390625 3.48 -170.983276367188 3608.68090820312 1.5 -181.060546875 27577.30859375 11.44 -182.129257202148 23290.46875 9.66 -183.112838745117 27057.6171875 11.22 -183.282043457031 3755.23095703125 1.56 -184.071365356445 23913.513671875 9.92 -185.092208862305 13970.9443359375 5.79 -198.087966918945 5590.96142578125 2.32 -201.086441040039 5095.77099609375 2.11 -209.055572509766 59876.9453125 24.83 -211.107772827148 12975.3623046875 5.38 -213.087799072266 5400.66064453125 2.24 -215.114074707031 5145.68017578125 2.13 -220.108795166016 14700.2373046875 6.1 -221.093078613281 4728.6259765625 1.96 -226.082061767578 96564.5859375 40.05 -226.604354858398 3716.79638671875 1.54 -237.134994506836 4390.27392578125 1.82 -238.118011474609 13940.3623046875 5.78 -243.108535766602 103141.328125 42.78 -263.102355957031 24783.052734375 10.28 -266.114227294922 19456.26953125 8.07 -279.144805908203 32799.67578125 13.6 -280.128326416016 29510.955078125 12.24 -283.140472412109 6341.9501953125 2.63 -285.156372070312 5746.60009765625 2.38 -303.174591064453 3790.90161132812 1.57 -304.180053710938 17383.96875 7.21 -308.125305175781 15675.556640625 6.5 -324.118499755859 8504.177734375 3.53 -325.152770996094 6104.4619140625 2.53 -342.175933837891 6313.189453125 2.62 -372.336669921875 3619.55493164062 1.5 -382.172210693359 4940.5458984375 2.05 - -RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641 -AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 -XCMS groupid (grpid): 651 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 101.071632385254 21183.01171875 8.79 @@ -4530,26 +2266,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -102.055618286133 3558.69995117188 20.47 -120.081420898438 3910.62768554688 22.49 -132.10188293457 4685.72998046875 26.95 -139.996002197266 3161.169921875 18.18 -164.107666015625 5133.0185546875 29.52 -169.504211425781 3314.57250976562 19.06 -230.140182495117 3358.00244140625 19.31 -241.255187988281 3994.02172851562 22.97 -243.135986328125 4222.09765625 24.28 -339.154357910156 17388.83984375 100 -387.176788330078 4423.681640625 25.44 - -RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375 -AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 -XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055618286133 3558.69995117188 20.47 @@ -4568,40 +2285,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 664 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -101.071411132812 46732.83203125 5.16 -102.055374145508 88983.625 9.83 -103.054443359375 24983.80859375 2.76 -105.530052185059 3419.52978515625 0.38 -110.183616638184 3628.88647460938 0.4 -120.081016540527 905217.25 100 -129.066268920898 31941.962890625 3.53 -130.049987792969 396376.3125 43.79 -131.049407958984 5914.91162109375 0.65 -147.076416015625 280807.375 31.02 -172.265274047852 3955.26342773438 0.44 -186.091079711914 48435.109375 5.35 -195.076812744141 14915.5986328125 1.65 -204.101287841797 5574.19091796875 0.62 -206.006805419922 3512.30712890625 0.39 -213.086929321289 7143.0380859375 0.79 -223.071517944336 24099.07421875 2.66 -231.111724853516 4500.54296875 0.5 -240.097366333008 25176.005859375 2.78 -241.081497192383 67114.1484375 7.41 -249.123306274414 153377.234375 16.94 -258.108184814453 74684.1171875 8.25 -276.116180419922 4201.1201171875 0.46 -277.118377685547 22414.9140625 2.48 -410.809265136719 3803.65478515625 0.42 - -RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 664 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071411132812 46732.83203125 5.16 @@ -4634,53 +2318,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 38 -PK$PEAK: m/z int. rel.int. -107.576271057129 4735.4990234375 0.59 -109.07649230957 21691.41796875 2.68 -110.071670532227 13312.728515625 1.65 -112.021759033203 87364.3046875 10.8 -114.037368774414 16917.806640625 2.09 -115.541198730469 3385.00244140625 0.42 -121.469749450684 3152.97924804688 0.39 -122.07152557373 6929.45947265625 0.86 -126.233474731445 3327.49194335938 0.41 -127.032577514648 527242.625 65.2 -128.040374755859 808653.5 100 -129.048263549805 64529.76171875 7.98 -129.066558837891 4622.013671875 0.57 -136.077026367188 5215.736328125 0.64 -136.086959838867 22264.021484375 2.75 -137.094802856445 40026.484375 4.95 -138.102523803711 30174.3828125 3.73 -139.032348632812 74597.046875 9.22 -140.118377685547 5621.3935546875 0.7 -141.04801940918 154674.65625 19.13 -142.019592285156 3923.31298828125 0.49 -155.081085205078 37450.2578125 4.63 -158.311553955078 3326.94677734375 0.41 -160.030166625977 29954.84375 3.7 -160.364395141602 3934.6845703125 0.49 -164.08171081543 7851.50390625 0.97 -167.027648925781 17623.96875 2.18 -168.05908203125 4920.30078125 0.61 -170.07453918457 172543.546875 21.34 -182.092407226562 422166.375 52.21 -184.107681274414 29921.416015625 3.7 -185.037811279297 103199.3671875 12.76 -192.237030029297 4258.80029296875 0.53 -214.064086914062 41890.56640625 5.18 -215.072387695312 30280.93359375 3.74 -216.080032348633 273273.9375 33.79 -429.138336181641 53041.6484375 6.56 -429.190673828125 6378.42626953125 0.79 - -RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422 -AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808 -XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 107.576271057129 4735.4990234375 0.59 @@ -4726,25 +2364,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 699 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -114.550689697266 3498.04321289062 3.12 -126.055046081543 4136.9013671875 3.69 -198.05632019043 3261.10668945312 2.91 -211.105438232422 20831.2734375 18.6 -238.933578491211 3566.369140625 3.18 -308.157409667969 49625.7265625 44.32 -308.725555419922 3355.22119140625 3 -391.194641113281 36035.12109375 32.18 -419.187896728516 22114.62890625 19.75 -436.216918945312 111983.46875 100 - -RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594 -AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 -XCMS groupid (grpid): 699 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 114.550689697266 3498.04321289062 3.12 @@ -4762,25 +2382,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -132.101959228516 26250.365234375 82.02 -147.764419555664 3555.626953125 11.11 -173.128616333008 14910.4609375 46.59 -219.134216308594 19101.32421875 59.68 -237.121032714844 7274.22998046875 22.73 -241.079193115234 6411.599609375 20.03 -272.117065429688 3352.75439453125 10.48 -338.132080078125 19161.25 59.87 -434.605041503906 3691.54809570312 11.53 -437.200073242188 32005.328125 100 - -RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047 -AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 -XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 132.101959228516 26250.365234375 82.02 @@ -4798,22 +2400,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -102.97029876709 3784.47021484375 9.16 -104.049896240234 3122.90185546875 7.56 -116.335182189941 3076.12817382812 7.45 -116.576026916504 2942.82885742188 7.12 -173.128372192383 19179.625 46.43 -183.460662841797 3233.1337890625 7.83 -452.1904296875 41310.8359375 100 - -RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297 -AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 -XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 9.16 @@ -4828,21 +2415,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -112.037246704102 77182.6015625 4.57 -150.591278076172 5008.4482421875 0.3 -153.052520751953 54224.6796875 3.21 -194.079025268555 6284.025390625 0.37 -224.089447021484 78458.5234375 4.65 -242.099761962891 1689058.875 100 - -RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344 -AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 -XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 112.037246704102 77182.6015625 4.57 @@ -4856,48 +2429,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 XCMS groupid (grpid): 759 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 33 -PK$PEAK: m/z int. rel.int. -102.055290222168 25408.091796875 7.69 -114.073616027832 4833.80419921875 1.46 -115.087074279785 4629.81689453125 1.4 -116.070701599121 7154.1357421875 2.16 -118.086708068848 16256.9169921875 4.92 -120.065902709961 45274.0078125 13.7 -127.086898803711 6351.52294921875 1.92 -129.102325439453 330451.9375 100 -130.050109863281 20902.541015625 6.33 -139.086563110352 4282.58251953125 1.3 -141.065887451172 19794.552734375 5.99 -143.081634521484 4180.470703125 1.27 -145.060836791992 12183.693359375 3.69 -155.082183837891 6239.6240234375 1.89 -155.117782592773 16064.8671875 4.86 -157.097106933594 126526.3125 38.29 -159.076431274414 88771.7109375 26.86 -169.824691772461 3394.9814453125 1.03 -173.09196472168 47060.4453125 14.24 -175.107482910156 14841.31640625 4.49 -183.076766967773 6105.44970703125 1.85 -183.113021850586 14382.08203125 4.35 -187.071426391602 43003.76171875 13.01 -187.107849121094 41273.53125 12.49 -191.102890014648 6334.61572265625 1.92 -215.102142333984 27825.716796875 8.42 -252.097564697266 4154.2255859375 1.26 -262.139984130859 4305.97509765625 1.3 -270.107604980469 18771.7109375 5.68 -272.124145507812 107939.2109375 32.66 -274.102722167969 5811.99951171875 1.76 -288.119079589844 46286.41015625 14.01 -359.028900146484 14643.9267578125 4.43 - -RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156 -AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 -XCMS groupid (grpid): 759 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 102.055290222168 25408.091796875 7.69 @@ -4938,37 +2470,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. -102.055328369141 22602.8671875 8.37 -103.568260192871 3338.787109375 1.24 -109.02855682373 5442.65234375 2.02 -116.07088470459 19897.814453125 7.37 -117.074157714844 4382.4052734375 1.62 -126.055374145508 51406.1171875 19.04 -127.058456420898 22398.7109375 8.3 -130.050048828125 22067.697265625 8.17 -138.054916381836 269978.96875 100 -139.058486938477 126771.1875 46.96 -144.065582275391 61227.703125 22.68 -145.069046020508 33886.6875 12.55 -148.060440063477 91076.7421875 33.73 -149.064071655273 26683.80078125 9.88 -168.065292358398 40215.578125 14.9 -169.069198608398 34653.2890625 12.84 -186.076416015625 39170.015625 14.51 -187.079940795898 24879.5 9.22 -301.139862060547 19206.294921875 7.11 -302.141815185547 33403.7578125 12.37 -360.640808105469 4196.35400390625 1.55 -480.125091552734 3905.12133789062 1.45 - -RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 -XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055328369141 22602.8671875 8.37 @@ -4998,18 +2500,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908 XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -112.050857543945 12582074 100 -244.092895507812 124155.421875 0.99 -294.906677246094 6473.75732421875 0.05 - -RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908 -XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 112.050857543945 12582074 100 @@ -5020,44 +2511,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946 XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 29 -PK$PEAK: m/z int. rel.int. -101.02392578125 4665.49853515625 0.46 -102.05541229248 139830.640625 13.9 -108.044906616211 7338.142578125 0.73 -109.028587341309 34949.8125 3.47 -110.060516357422 4515.4990234375 0.45 -114.055053710938 8607.400390625 0.86 -116.070930480957 143212.125 14.24 -126.055122375488 382392.125 38.01 -127.039169311523 22511.798828125 2.24 -130.049911499023 114702.28125 11.4 -136.169921875 4170.79638671875 0.41 -138.054992675781 1006045.75 100 -144.065567016602 271017.65625 26.94 -148.060394287109 530132.8125 52.69 -150.054046630859 3918.6318359375 0.39 -168.065612792969 182116.0625 18.1 -186.076141357422 123048.53125 12.23 -197.289779663086 4408.47607421875 0.44 -219.09797668457 7606.20068359375 0.76 -230.102798461914 9371.7431640625 0.93 -239.558517456055 4159.935546875 0.41 -258.096801757812 15609.2587890625 1.55 -291.118927001953 8675.626953125 0.86 -301.139556884766 84987.3046875 8.45 -302.220367431641 3734.84155273438 0.37 -329.133361816406 18578.4765625 1.85 -332.25048828125 4750.3056640625 0.47 -342.581665039062 3982.03881835938 0.4 -376.824645996094 3809.353515625 0.38 - -RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946 -XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 101.02392578125 4665.49853515625 0.46 @@ -5094,36 +2548,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -106.049766540527 6611.89404296875 0.52 -110.071022033691 19734.185546875 1.56 -113.020729064941 9306.251953125 0.74 -136.075790405273 30731.45703125 2.43 -138.054565429688 21605.92578125 1.71 -167.347625732422 4180.2548828125 0.33 -180.837631225586 3948.50952148438 0.31 -184.057907104492 8015.86474609375 0.63 -208.058547973633 55579.5703125 4.39 -226.046966552734 7511.52294921875 0.59 -226.068435668945 155661.140625 12.3 -236.14729309082 4748.50634765625 0.38 -279.094757080078 26303.89453125 2.08 -298.089416503906 625621.25 49.43 -323.121215820312 485592.5 38.36 -351.116119384766 216191.140625 17.08 -368.143646240234 8117.44580078125 0.64 -369.126617431641 931572.6875 73.6 -452.164489746094 61435.125 4.85 -480.157287597656 16194.7509765625 1.28 -498.169281005859 1265792.25 100 - -RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 -XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 106.049766540527 6611.89404296875 0.52 @@ -5152,7 +2577,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558 XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.034912109375 5403.05908203125 0.28 @@ -5160,15 +2585,3 @@ 137.045791625977 1921419.375 100 231.170379638672 79803.1953125 4.15 -RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516 -AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558 -XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -110.034912109375 5403.05908203125 0.28 -118.08659362793 4443.796875 0.23 -137.045791625977 1921419.375 100 -231.170379638672 79803.1953125 4.15 -
--- a/test-data/createMSP_output_scans_all.msp Fri May 24 09:06:56 2019 -0400 +++ b/test-data/createMSP_output_scans_all.msp Tue Jun 04 10:42:27 2019 -0400 @@ -2,16 +2,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050704956055 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. -112.050888061523 440629.6875 100 - -RECORD_TITLE: MZ:112.0507 | RT:67.5 | grpid:12 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 112.050704956055 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 -XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 112.050888061523 440629.6875 100 @@ -20,17 +11,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -112.050880432129 565117.25 100 -126.53768157959 2499.31469726562 0.44 - -RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 -XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050880432129 565117.25 100 @@ -40,16 +21,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. -113.034782409668 13262784 100 - -RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 113.034782409668 13262784 100 @@ -58,17 +30,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -112.999992370605 67035.0703125 0.84 -113.034805297852 7964904.5 100 - -RECORD_TITLE: MZ:113.0347 | RT:83.6 | grpid:14 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 -XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.999992370605 67035.0703125 0.84 @@ -78,24 +40,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 113.034713745117 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -111.010963439941 2912.13012695312 1.32 -113.000129699707 40987.0078125 18.63 -113.008010864258 31639.541015625 14.38 -113.034889221191 219966.0625 100 -113.060173034668 14124.5009765625 6.42 -113.070793151855 3284.5654296875 1.49 -113.107765197754 7978.56494140625 3.63 -122.0078125 3665.08813476562 1.67 -133.994140625 1813.58288574219 0.82 - -RECORD_TITLE: MZ:113.0347 | RT:83.6 | grpid:14 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 113.034713745117 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 -XCMS groupid (grpid): 14 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 111.010963439941 2912.13012695312 1.32 @@ -112,18 +57,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 116.070838928223 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -116.016784667969 3725.93701171875 3.82 -116.070854187012 97631.5859375 100 -116.107086181641 3945.32666015625 4.04 - -RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 116.070838928223 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 -XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016784667969 3725.93701171875 3.82 @@ -134,19 +68,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 116.070831298828 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -103.129020690918 4419.71240234375 0.25 -116.016410827637 5682.14404296875 0.32 -116.070899963379 1782171 100 -130.027648925781 4081.13793945312 0.23 - -RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 116.070831298828 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 -XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 103.129020690918 4419.71240234375 0.25 @@ -158,18 +80,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 116.070770263672 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -116.016830444336 14364.7841796875 9.61 -116.070922851562 149471.265625 100 -116.107421875 8359.9033203125 5.59 - -RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 116.070770263672 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 -XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016830444336 14364.7841796875 9.61 @@ -180,19 +91,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 116.070816040039 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -107.270111083984 1726.61291503906 1.71 -116.016410827637 2890.4951171875 2.87 -116.070892333984 100876.1328125 100 -116.107200622559 2424.61303710938 2.4 - -RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 116.070816040039 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 -XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 107.270111083984 1726.61291503906 1.71 @@ -204,16 +103,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. -116.070892333984 1847702.625 100 - -RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 -XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 116.070892333984 1847702.625 100 @@ -222,18 +112,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 116.070785522461 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -116.016609191895 4434.369140625 2.68 -116.070899963379 165623.640625 100 -116.107322692871 11372.48828125 6.87 - -RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 116.070785522461 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 -XCMS groupid (grpid): 17 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016609191895 4434.369140625 2.68 @@ -244,17 +123,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 132.101821899414 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -117.877166748047 5004.6640625 1.83 -132.101867675781 273406.25 100 - -RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 132.101821899414 -AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 -XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 117.877166748047 5004.6640625 1.83 @@ -264,17 +133,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -130.186950683594 121726.4453125 3.06 -132.102035522461 3973065.5 100 - -RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781 -AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 -XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 130.186950683594 121726.4453125 3.06 @@ -284,16 +143,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. -132.102142333984 77799.46875 100 - -RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992 -AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 -XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102142333984 77799.46875 100 @@ -302,18 +152,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -132.101989746094 402822.6875 100 -144.278900146484 7715.68994140625 1.92 -146.682891845703 7014.509765625 1.74 - -RECORD_TITLE: MZ:132.1019 | RT:73.7 | grpid:41 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992 -AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786 -XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 132.101989746094 402822.6875 100 @@ -324,17 +163,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 132.101806640625 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -104.964813232422 111113.6796875 3.34 -132.102066040039 3328366.75 100 - -RECORD_TITLE: MZ:132.1018 | RT:73.7 | grpid:41 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 132.101806640625 -AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786 -XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 104.964813232422 111113.6796875 3.34 @@ -344,17 +173,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 132.10188293457 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786 XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -115.43724822998 2424.57958984375 3.61 -132.102035522461 67118.03125 100 - -RECORD_TITLE: MZ:132.1019 | RT:73.7 | grpid:41 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 132.10188293457 -AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786 -XCMS groupid (grpid): 41 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 115.43724822998 2424.57958984375 3.61 @@ -364,22 +183,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -110.03524017334 25444.263671875 4.06 -112.051010131836 2055.68725585938 0.33 -119.035636901855 19219.568359375 3.07 -127.993309020996 1960.09631347656 0.31 -136.124038696289 2269.25805664062 0.36 -137.045867919922 626313 100 -154.112442016602 2006.76232910156 0.32 - -RECORD_TITLE: MZ:137.0457 | RT:127 | grpid:47 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 -XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.03524017334 25444.263671875 4.06 @@ -394,24 +198,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -104.860054016113 30638.400390625 0.09 -110.028198242188 67928.296875 0.21 -110.035293579102 1441146.625 4.36 -110.559509277344 33952.66015625 0.1 -112.050506591797 73567.3125 0.22 -119.035423278809 1085099.625 3.28 -128.045852661133 75962.28125 0.23 -137.045822143555 33090892 100 -138.030548095703 43127.65234375 0.13 - -RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 -XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.860054016113 30638.400390625 0.09 @@ -428,22 +215,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -109.06566619873 2550.77392578125 0.31 -110.035385131836 39166.78515625 4.69 -112.050643920898 2451.17553710938 0.29 -119.035369873047 30733.126953125 3.68 -137.045852661133 835163 100 -138.029312133789 2125.6455078125 0.25 -159.283874511719 2343.61376953125 0.28 - -RECORD_TITLE: MZ:137.0457 | RT:127.2 | grpid:47 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664 -AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454 -XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 109.06566619873 2550.77392578125 0.31 @@ -458,21 +230,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 137.045623779297 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454 XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -110.035171508789 541516.5625 4.44 -112.050842285156 21607.146484375 0.18 -119.020355224609 16488.48828125 0.14 -119.035461425781 370753.6875 3.04 -128.04508972168 18434.0234375 0.15 -137.045776367188 12204322 100 - -RECORD_TITLE: MZ:137.0456 | RT:127.2 | grpid:47 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 137.045623779297 -AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454 -XCMS groupid (grpid): 47 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 110.035171508789 541516.5625 4.44 @@ -486,24 +244,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.054763793945 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -110.06037902832 154849 5.48 -110.07154083252 10831.705078125 0.38 -112.638984680176 2110.72314453125 0.07 -125.82527923584 2704.64916992188 0.1 -133.075561523438 2757.38256835938 0.1 -138.054885864258 2827643.5 100 -142.371643066406 2126.2236328125 0.08 -149.295120239258 2391.84985351562 0.08 -154.050003051758 4839.1943359375 0.17 - -RECORD_TITLE: MZ:138.0548 | RT:50.7 | grpid:48 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.054763793945 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 -XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.06037902832 154849 5.48 @@ -520,20 +261,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.05485534668 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -110.060394287109 809952.625 6.12 -110.07243347168 14605.1689453125 0.11 -133.07551574707 8368.701171875 0.06 -138.054916381836 13243313 100 -154.049591064453 40592.00390625 0.31 - -RECORD_TITLE: MZ:138.0549 | RT:50.7 | grpid:48 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.05485534668 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 -XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 110.060394287109 809952.625 6.12 @@ -546,30 +274,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.054748535156 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -104.561706542969 2237.48193359375 0.8 -105.649337768555 1918.06628417969 0.69 -110.060264587402 14235.369140625 5.1 -112.067329406738 3035.64477539062 1.09 -112.076034545898 2861.85229492188 1.03 -114.089561462402 7900.39501953125 2.83 -122.043327331543 19102.623046875 6.85 -122.060127258301 17191.40234375 6.16 -125.941802978516 2050.11328125 0.73 -132.706451416016 2605.63745117188 0.93 -138.054718017578 7778.22119140625 2.79 -140.059799194336 278945.53125 100 -140.068283081055 34274.2890625 12.29 -151.918930053711 2187.79418945312 0.78 -154.676849365234 1895.96264648438 0.68 - -RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.054748535156 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 -XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 104.561706542969 2237.48193359375 0.8 @@ -592,19 +297,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -110.060348510742 36283.7578125 6.69 -110.07194519043 2731.20166015625 0.5 -138.018905639648 16821.951171875 3.1 -138.055023193359 542459.3125 100 - -RECORD_TITLE: MZ:138.0548 | RT:50.7 | grpid:48 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 -XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.060348510742 36283.7578125 6.69 @@ -616,7 +309,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.060409545898 151747.359375 6.55 @@ -631,34 +324,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -110.060409545898 151747.359375 6.55 -110.071807861328 12626.90234375 0.54 -128.93376159668 2266.6416015625 0.1 -136.491333007812 2493.95458984375 0.11 -138.054901123047 2317689.75 100 -154.049453735352 5643.62890625 0.24 -159.010818481445 2415.3876953125 0.1 - -RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 -XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -110.060356140137 460011.53125 6.05 -133.075698852539 4484.33251953125 0.06 -138.054885864258 7605866.5 100 -154.049728393555 24022.63671875 0.32 - -RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 -XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.060356140137 460011.53125 6.05 @@ -670,24 +336,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.054824829102 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -110.060348510742 4069.12109375 5.01 -122.04337310791 4113.560546875 5.07 -122.060043334961 10164.9873046875 12.53 -138.054672241211 2520.85302734375 3.11 -140.034606933594 2762.57080078125 3.4 -140.059844970703 81146.265625 100 -140.068984985352 20009.826171875 24.66 -140.080047607422 3898.39721679688 4.8 -140.11799621582 2213.65893554688 2.73 - -RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.054824829102 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 -XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.060348510742 4069.12109375 5.01 @@ -704,22 +353,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.054779052734 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -107.285202026367 2362.6787109375 0.64 -110.060592651367 32966.80859375 8.97 -110.071556091309 3176.22973632812 0.86 -138.017440795898 19174.861328125 5.22 -138.05500793457 367633.15625 100 -147.150115966797 2258.70825195312 0.61 -154.634841918945 2410.57446289062 0.66 - -RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.054779052734 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 -XCMS groupid (grpid): 48 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 107.285202026367 2362.6787109375 0.64 @@ -734,22 +368,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.048767089844 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -110.035133361816 4197.11962890625 1.03 -111.032066345215 2933.20043945312 0.72 -111.03865814209 19436.671875 4.75 -120.031585693359 3442.69409179688 0.84 -120.038940429688 10890.13671875 2.66 -131.267166137695 2650.74243164062 0.65 -138.049896240234 408864.25 100 - -RECORD_TITLE: MZ:138.0488 | RT:127 | grpid:49 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.048767089844 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 -XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.035133361816 4197.11962890625 1.03 @@ -764,20 +383,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -111.032066345215 4279.24560546875 0.77 -111.038848876953 24677.09765625 4.42 -120.038902282715 18950.03125 3.39 -137.396865844727 3584.59228515625 0.64 -138.05012512207 558628.8125 100 - -RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 -XCMS groupid (grpid): 49 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 111.032066345215 4279.24560546875 0.77 @@ -790,19 +396,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 140.068130493164 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -108.959754943848 2408.8056640625 0.09 -114.089195251465 280537.40625 10.59 -140.068115234375 2649786.75 100 -143.032638549805 2735.88037109375 0.1 - -RECORD_TITLE: MZ:140.0681 | RT:46.2 | grpid:51 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 140.068130493164 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 108.959754943848 2408.8056640625 0.09 @@ -814,17 +408,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -114.089164733887 856653.625 10.81 -140.068130493164 7923872 100 - -RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 -XCMS groupid (grpid): 51 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 114.089164733887 856653.625 10.81 @@ -834,23 +418,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 146.117492675781 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -101.070411682129 2306.69653320312 0.18 -102.055847167969 2466.92114257812 0.19 -118.065521240234 11230.220703125 0.86 -128.071258544922 5083.78173828125 0.39 -130.049835205078 43469.9453125 3.31 -130.086441040039 3820.66918945312 0.29 -146.117553710938 1311766.875 100 -147.075866699219 2905.49487304688 0.22 - -RECORD_TITLE: MZ:146.1175 | RT:46.2 | grpid:62 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 146.117492675781 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 101.070411682129 2306.69653320312 0.18 @@ -866,26 +434,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 146.117309570312 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -100.021820068359 11993.6435546875 1.11 -108.055770874023 9930.2236328125 0.92 -118.06534576416 13944.4609375 1.3 -125.844314575195 2225.98388671875 0.21 -128.070724487305 9680.466796875 0.9 -130.049301147461 3144.66137695312 0.29 -130.086624145508 3010.53491210938 0.28 -146.028610229492 10309.349609375 0.96 -146.059936523438 9525.1728515625 0.89 -146.117538452148 1075921.125 100 -150.785629272461 2500.5302734375 0.23 - -RECORD_TITLE: MZ:146.1173 | RT:46.2 | grpid:62 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 146.117309570312 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 100.021820068359 11993.6435546875 1.11 @@ -904,20 +453,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -108.055931091309 22471.4453125 0.13 -112.465751647949 20960.951171875 0.12 -128.070281982422 32862.80078125 0.19 -144.766357421875 23252.271484375 0.13 -146.117492675781 17260586 100 - -RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 -XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 108.055931091309 22471.4453125 0.13 @@ -930,24 +466,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 146.117370605469 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -100.021903991699 25367.83984375 9.16 -108.055641174316 3113.50927734375 1.12 -114.566963195801 2266.10009765625 0.82 -115.129852294922 2413.13818359375 0.87 -118.06534576416 21870.080078125 7.89 -130.049789428711 2536.23486328125 0.92 -146.028137207031 3722.75390625 1.34 -146.059906005859 12109.3056640625 4.37 -146.117568969727 277069.8125 100 - -RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 146.117370605469 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 -XCMS groupid (grpid): 62 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 100.021903991699 25367.83984375 9.16 @@ -964,26 +483,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -101.071250915527 3223.7529296875 0.09 -102.047164916992 3041.80541992188 0.09 -102.05525970459 4850.5537109375 0.14 -103.054618835449 224978.265625 6.62 -119.049324035645 3398717.25 100 -123.77320098877 3188.40380859375 0.09 -130.050064086914 63000.25 1.85 -130.086273193359 109294.3984375 3.22 -147.043960571289 952724 28.03 -147.112701416016 13311.6767578125 0.39 -160.07568359375 11708.4287109375 0.34 - -RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.071250915527 3223.7529296875 0.09 @@ -1002,28 +502,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 147.043853759766 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -101.071273803711 4550.1181640625 0.14 -103.048835754395 5009.00244140625 0.15 -103.054618835449 202457.375 6.18 -119.049331665039 3278027.5 100 -120.011581420898 2644.65014648438 0.08 -129.069915771484 3654.64453125 0.11 -130.049911499023 61348.62109375 1.87 -130.086227416992 94937.890625 2.9 -131.550384521484 3396.27563476562 0.1 -136.545654296875 2581.0390625 0.08 -147.043960571289 978799.1875 29.86 -147.112838745117 14170.591796875 0.43 -160.075088500977 3768.91259765625 0.11 - -RECORD_TITLE: MZ:147.0439 | RT:70.5 | grpid:63 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 147.043853759766 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 101.071273803711 4550.1181640625 0.14 @@ -1044,7 +523,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 101.071350097656 3549.74267578125 0.12 @@ -1067,51 +546,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -101.071350097656 3549.74267578125 0.12 -103.054641723633 188622.484375 6.21 -112.236755371094 2519.7568359375 0.08 -119.049362182617 3037621.25 100 -120.011337280273 3365.046875 0.11 -124.979553222656 2343.61987304688 0.08 -129.070343017578 3855.43994140625 0.13 -129.10237121582 3090.92822265625 0.1 -130.050094604492 73624.921875 2.42 -130.086318969727 80890.1640625 2.66 -147.044006347656 834451.0625 27.47 -147.079299926758 12881.609375 0.42 -147.112747192383 5908.45263671875 0.19 -152.669158935547 2885.892578125 0.1 -160.076049804688 3953.13061523438 0.13 - -RECORD_TITLE: MZ:147.0438 | RT:70.6 | grpid:63 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 -XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -101.07152557373 2745.65698242188 0.08 -102.055274963379 3918.08203125 0.12 -103.054626464844 219682.390625 6.53 -119.049339294434 3361922.25 100 -126.545722961426 2381.10522460938 0.07 -129.070129394531 2753.92504882812 0.08 -130.049987792969 71854.2265625 2.14 -130.076995849609 5364.62841796875 0.16 -130.08625793457 95765.5234375 2.85 -147.043991088867 928020.625 27.6 -147.080383300781 14796.041015625 0.44 -147.1123046875 5472.1298828125 0.16 -160.076309204102 3128.19555664062 0.09 - -RECORD_TITLE: MZ:147.0438 | RT:70.6 | grpid:63 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 -XCMS groupid (grpid): 63 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 101.07152557373 2745.65698242188 0.08 @@ -1132,30 +567,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 148.042587280273 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -102.001251220703 418360.65625 27.27 -102.037628173828 26940.125 1.76 -102.055305480957 31787.623046875 2.07 -102.902954101562 2297.19018554688 0.15 -103.082748413086 2655.95483398438 0.17 -120.011619567871 1534089.125 100 -122.01634979248 2559.43994140625 0.17 -130.050140380859 17183.017578125 1.12 -130.085998535156 4824.86083984375 0.31 -131.052658081055 3329.10791015625 0.22 -131.089935302734 3828.04296875 0.25 -133.019241333008 31002.017578125 2.02 -134.02668762207 3603.13940429688 0.23 -148.042633056641 1333085.75 86.9 -160.701766967773 2493.13793945312 0.16 - -RECORD_TITLE: MZ:148.0426 | RT:64.4 | grpid:66 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 148.042587280273 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 102.001251220703 418360.65625 27.27 @@ -1178,27 +590,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -102.00122833252 571447.9375 28.8 -102.037757873535 37633.34765625 1.9 -102.055305480957 19940.044921875 1.01 -120.011611938477 1984001.875 100 -130.050033569336 15060.462890625 0.76 -130.086196899414 5560.50439453125 0.28 -131.053466796875 4939.97802734375 0.25 -131.089218139648 4804.13818359375 0.24 -133.019287109375 34545.609375 1.74 -134.027465820312 5199.03125 0.26 -148.042617797852 1724357.375 86.91 -157.48600769043 2885.98486328125 0.15 - -RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 -XCMS groupid (grpid): 66 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.00122833252 571447.9375 28.8 @@ -1218,37 +610,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. -104.016586303711 38437.609375 1.57 -109.031661987305 21351.47265625 0.87 -111.011131286621 2452703.75 100 -112.343109130859 2894.3193359375 0.12 -113.015518188477 4849.234375 0.2 -115.005714416504 3792.97241210938 0.15 -116.98600769043 54908.22265625 2.24 -120.011344909668 270582.1875 11.03 -121.015243530273 3457.28002929688 0.14 -121.028663635254 77434.7109375 3.16 -121.038375854492 5408.986328125 0.22 -125.026588439941 18016.30859375 0.73 -129.021530151367 75003.7578125 3.06 -131.049423217773 11337.5048828125 0.46 -132.047546386719 5366.337890625 0.22 -134.02685546875 160140.59375 6.53 -134.996459960938 50629.9765625 2.06 -140.00178527832 6121.4052734375 0.25 -149.026306152344 1669850.25 68.08 -152.037475585938 25918.962890625 1.06 -153.007186889648 12562.2216796875 0.51 -158.012786865234 17251.59375 0.7 - -RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344 -AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 -XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.016586303711 38437.609375 1.57 @@ -1278,37 +640,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 149.026321411133 AC$CHROMATOGRAPHY: RETENTION_TIME 91.376562 XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. -104.0166015625 32986.94921875 1.39 -109.032051086426 26353.259765625 1.11 -110.097152709961 2624.76928710938 0.11 -111.011177062988 2377988.25 100 -113.015480041504 5828.708984375 0.25 -116.986236572266 54954.22265625 2.31 -120.01139831543 238866.125 10.04 -121.015419006348 4123.71875 0.17 -121.028648376465 78656.65625 3.31 -121.03840637207 5238.35595703125 0.22 -121.065780639648 3160.08813476562 0.13 -125.026496887207 18683.44921875 0.79 -129.021499633789 78875.828125 3.32 -131.049285888672 3986.47094726562 0.17 -134.026901245117 148034.796875 6.23 -134.996490478516 57903.265625 2.43 -136.622482299805 2669.64990234375 0.11 -140.001846313477 5695.8232421875 0.24 -149.026336669922 1653409.625 69.53 -152.037338256836 21732.1015625 0.91 -153.007202148438 10810.724609375 0.45 -158.012619018555 19154.71875 0.81 - -RECORD_TITLE: MZ:149.0263 | RT:91.4 | grpid:67 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 149.026321411133 -AC$CHROMATOGRAPHY: RETENTION_TIME 91.376562 -XCMS groupid (grpid): 67 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.0166015625 32986.94921875 1.39 @@ -1338,24 +670,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 150.058166503906 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -101.579109191895 20766.212890625 0.15 -102.055404663086 4154222.25 29.71 -104.053276062012 13982832 100 -105.000991821289 131116.5625 0.94 -105.037223815918 266003.90625 1.9 -133.031875610352 9440187 67.51 -150.038681030273 92384.0703125 0.66 -150.058349609375 1694299.125 12.12 -155.097625732422 22783.2734375 0.16 - -RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 150.058166503906 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 101.579109191895 20766.212890625 0.15 @@ -1372,28 +687,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -102.055458068848 51413.23828125 32.64 -103.99649810791 3555.7119140625 2.26 -104.053283691406 157500.5625 100 -122.007637023926 16069.3701171875 10.2 -122.059936523438 4208.95556640625 2.67 -133.031829833984 106562.1796875 67.66 -143.242492675781 2529.74877929688 1.61 -150.026901245117 18927.78125 12.02 -150.038192749023 13696.380859375 8.7 -150.057998657227 17616.544921875 11.19 -150.09162902832 3476.15454101562 2.21 -150.112930297852 3834.1953125 2.43 -150.127395629883 4024.62670898438 2.56 - -RECORD_TITLE: MZ:150.0581 | RT:62.9 | grpid:68 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 102.055458068848 51413.23828125 32.64 @@ -1414,22 +708,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -102.055381774902 4631614.5 28.68 -104.053237915039 16147574 100 -105.000915527344 196574.15625 1.22 -105.03719329834 273244.0625 1.69 -133.031829833984 10814390 66.97 -137.41633605957 30549.828125 0.19 -150.058288574219 1973325.5 12.22 - -RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328 -AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 -XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.055381774902 4631614.5 28.68 @@ -1444,30 +723,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 150.05810546875 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -102.055404663086 43694.5078125 32.97 -103.997314453125 2148.16162109375 1.62 -104.05322265625 132526.8125 100 -106.336433410645 2694.6591796875 2.03 -115.794555664062 2042.23522949219 1.54 -117.98902130127 2109.99584960938 1.59 -122.007164001465 12221.623046875 9.22 -124.446136474609 1894.35131835938 1.43 -133.031921386719 76296.8203125 57.57 -150.027542114258 16453.501953125 12.42 -150.038208007812 13264.7509765625 10.01 -150.057830810547 14816.9990234375 11.18 -150.090744018555 4340.6669921875 3.28 -150.112060546875 5071.3125 3.83 -150.128646850586 2830.20849609375 2.14 - -RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 150.05810546875 -AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 -XCMS groupid (grpid): 68 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 102.055404663086 43694.5078125 32.97 @@ -1490,25 +746,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -108.01936340332 17292.517578125 0.21 -110.035232543945 2303313 28.45 -121.812217712402 11519.919921875 0.14 -128.04557800293 428744.46875 5.29 -135.030151367188 79630.6875 0.98 -135.805206298828 11823.5634765625 0.15 -136.01416015625 3711513 45.84 -153.040679931641 8097173.5 100 -154.024642944336 3409293.75 42.1 -168.04069519043 26535.353515625 0.33 - -RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 108.01936340332 17292.517578125 0.21 @@ -1526,42 +764,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 153.040344238281 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -100.120269775391 2219.037109375 0.27 -107.085754394531 12394.3017578125 1.52 -108.443885803223 2329.408203125 0.29 -109.10099029541 3362.6435546875 0.41 -110.035278320312 214885.25 26.29 -111.044418334961 11947.40625 1.46 -111.080368041992 2874.97290039062 0.35 -113.00806427002 19917.9453125 2.44 -114.882606506348 2383.2900390625 0.29 -115.012451171875 20400.2109375 2.5 -116.986083984375 5402.39453125 0.66 -125.071716308594 3712.6376953125 0.45 -128.045806884766 42805.9140625 5.24 -134.996383666992 5005.0556640625 0.61 -135.030487060547 3801.03735351562 0.47 -135.080642700195 3373.82641601562 0.41 -135.117233276367 3593.927734375 0.44 -136.014221191406 296738.09375 36.31 -137.058334350586 2331.7724609375 0.29 -140.413299560547 2165.29467773438 0.26 -146.555084228516 2194.45166015625 0.27 -148.740234375 2312.7158203125 0.28 -153.040740966797 817318.25 100 -153.090744018555 15144.04296875 1.85 -153.127243041992 12641.9697265625 1.55 -154.02473449707 408579.875 49.99 -158.011642456055 3504.88745117188 0.43 - -RECORD_TITLE: MZ:153.0403 | RT:84.2 | grpid:72 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 153.040344238281 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.120269775391 2219.037109375 0.27 @@ -1596,26 +799,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -108.019828796387 20524.515625 0.24 -110.035209655762 2289391.25 27.32 -112.017875671387 11479.5869140625 0.14 -122.45817565918 9276.744140625 0.11 -128.04557800293 406314.03125 4.85 -135.030151367188 62872.70703125 0.75 -136.014144897461 3604566 43.01 -153.040664672852 8379958 100 -154.024627685547 3294023.75 39.31 -168.039398193359 17989.896484375 0.21 -168.052719116211 10959.2880859375 0.13 - -RECORD_TITLE: MZ:153.0405 | RT:84.4 | grpid:72 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 -XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 108.019828796387 20524.515625 0.24 @@ -1634,35 +818,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 153.04035949707 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. -107.049018859863 2999.64233398438 0.2 -107.085746765137 4260.4228515625 0.29 -108.01944732666 4910.62548828125 0.34 -109.430320739746 2957.02856445312 0.2 -110.035255432129 374273.03125 25.53 -113.007835388184 20101.728515625 1.37 -113.014839172363 4319.23388671875 0.29 -115.012069702148 23304.08984375 1.59 -116.986114501953 4830.94970703125 0.33 -125.06031036377 3577.85107421875 0.24 -128.045501708984 72506.0546875 4.95 -134.996337890625 6738.5830078125 0.46 -135.030303955078 5151.421875 0.35 -136.014190673828 548141.125 37.4 -152.786178588867 3086.82641601562 0.21 -153.040725708008 1465771 100 -153.090713500977 17066.05078125 1.16 -153.127578735352 17128.626953125 1.17 -154.024673461914 665563 45.41 -165.999542236328 3401.4443359375 0.23 - -RECORD_TITLE: MZ:153.0404 | RT:84.4 | grpid:72 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 153.04035949707 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 -XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 107.049018859863 2999.64233398438 0.2 @@ -1690,36 +846,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 153.040557861328 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -107.085655212402 9505.548828125 0.42 -108.019424438477 4591.0361328125 0.2 -109.101692199707 3338.82177734375 0.15 -110.035224914551 821798 36.3 -111.044441223145 10343.86328125 0.46 -111.08065032959 2604.8134765625 0.12 -116.986167907715 12888.4609375 0.57 -125.060432434082 4316.95849609375 0.19 -125.096267700195 3239.39892578125 0.14 -128.045593261719 186179.359375 8.22 -134.99641418457 15461.853515625 0.68 -135.029998779297 10761.2744140625 0.48 -135.080139160156 5717.2587890625 0.25 -135.116653442383 4035.61694335938 0.18 -136.01416015625 410688.09375 18.14 -140.001937866211 2646.69165039062 0.12 -143.464538574219 2587.640625 0.11 -152.571792602539 2826.95971679688 0.12 -153.04069519043 2264089.75 100 -153.127258300781 6322.94384765625 0.28 -154.024642944336 1115687.625 49.28 - -RECORD_TITLE: MZ:153.0406 | RT:84.4 | grpid:72 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 153.040557861328 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 -XCMS groupid (grpid): 72 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 107.085655212402 9505.548828125 0.42 @@ -1748,26 +875,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -110.07160949707 359536.25 22.82 -111.068382263184 255573.8125 16.22 -111.074981689453 1575368.5 100 -112.058601379395 5586.78466796875 0.35 -112.087120056152 11232.6259765625 0.71 -124.93775177002 5698.17578125 0.36 -130.062942504883 3413.16528320312 0.22 -131.066284179688 24558.26171875 1.56 -139.111953735352 3450.27368164062 0.22 -157.045669555664 163497.828125 10.38 -157.080718994141 271646.8125 17.24 - -RECORD_TITLE: MZ:156.0767 | RT:47.7 | grpid:75 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 -XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 110.07160949707 359536.25 22.82 @@ -1786,23 +894,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -110.071533203125 31565072 100 -111.05542755127 171552.796875 0.54 -112.052299499512 48860.02734375 0.15 -130.062973022461 421869.625 1.34 -138.065444946289 38444.44140625 0.12 -139.050430297852 42066.9921875 0.13 -156.042053222656 2798386.5 8.87 -156.076690673828 4465763 14.15 - -RECORD_TITLE: MZ:156.0767 | RT:47.7 | grpid:75 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 -XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071533203125 31565072 100 @@ -1818,27 +910,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 156.076614379883 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -110.071617126465 103266.5625 22.61 -111.068412780762 74264.7734375 16.26 -111.074989318848 456690.28125 100 -122.022483825684 2308.142578125 0.51 -123.269805908203 2085.65356445312 0.46 -128.039825439453 2470.4228515625 0.54 -129.102127075195 13885.6689453125 3.04 -139.111801147461 3046.76831054688 0.67 -157.080810546875 81711.703125 17.89 -157.095642089844 4108.2177734375 0.9 -157.09797668457 3605.6943359375 0.79 -164.743133544922 2175.7744140625 0.48 - -RECORD_TITLE: MZ:156.0766 | RT:47.7 | grpid:75 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 156.076614379883 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 -XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 110.071617126465 103266.5625 22.61 @@ -1858,28 +930,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 156.076599121094 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -105.050170898438 2555.24609375 1.03 -108.688468933105 2078.55712890625 0.83 -109.076301574707 5360.916015625 2.15 -110.071685791016 57176.09765625 22.96 -111.06844329834 42945.76171875 17.24 -111.075035095215 249064.21875 100 -111.116966247559 3476.44995117188 1.4 -139.086654663086 22547.79296875 9.05 -139.111251831055 3504.47900390625 1.41 -157.061416625977 2445.43505859375 0.98 -157.080352783203 47631.3203125 19.12 -157.097396850586 13967.23046875 5.61 -174.818969726562 2215.97583007812 0.89 - -RECORD_TITLE: MZ:156.0766 | RT:47.7 | grpid:75 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 156.076599121094 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 -XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 105.050170898438 2555.24609375 1.03 @@ -1900,26 +951,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 156.076690673828 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -110.071617126465 361957.15625 21.9 -111.068450927734 254450.640625 15.39 -111.074996948242 1653108.625 100 -112.058860778809 10019.439453125 0.61 -112.086982727051 10338.4228515625 0.63 -115.086982727051 4948.2099609375 0.3 -124.937767028809 5702.1201171875 0.34 -131.066818237305 17443.58203125 1.06 -157.027359008789 2748.53442382812 0.17 -157.045822143555 162176.234375 9.81 -157.080718994141 300890.78125 18.2 - -RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 156.076690673828 -AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 -XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 110.071617126465 361957.15625 21.9 @@ -1938,23 +970,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -110.071563720703 33750932 100 -111.055366516113 157039.265625 0.47 -112.052490234375 30169.251953125 0.09 -130.063003540039 383175.625 1.14 -138.065872192383 63303.015625 0.19 -139.049819946289 71545.4921875 0.21 -156.042083740234 2323007.5 6.88 -156.076721191406 4835160 14.33 - -RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 -AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 -XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071563720703 33750932 100 @@ -1970,28 +986,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 156.076644897461 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -110.071655273438 108305.28125 21.97 -111.068428039551 76372.7890625 15.49 -111.075019836426 493008.875 100 -121.101486206055 3041.99633789062 0.62 -128.92985534668 2140.91772460938 0.43 -129.102325439453 10940.189453125 2.22 -132.121475219727 2264.94140625 0.46 -139.086730957031 2482.73779296875 0.5 -150.740234375 2529.83618164062 0.51 -157.044326782227 3592.15795898438 0.73 -157.08088684082 79274.4609375 16.08 -157.120971679688 2555.38037109375 0.52 -163.923477172852 2484.58447265625 0.5 - -RECORD_TITLE: MZ:156.0766 | RT:48.6 | grpid:75 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 156.076644897461 -AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 -XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 110.071655273438 108305.28125 21.97 @@ -2012,31 +1007,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 156.076553344727 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -107.847686767578 2009.65563964844 0.82 -109.076316833496 5142.29443359375 2.1 -109.354393005371 2353.12231445312 0.96 -110.071655273438 53518.078125 21.87 -111.068435668945 36084.25390625 14.74 -111.075004577637 244749.578125 100 -111.746681213379 2220.93774414062 0.91 -121.101303100586 2117.04711914062 0.86 -132.705078125 1994.12268066406 0.81 -139.076629638672 2329.56298828125 0.95 -139.086441040039 20191.62109375 8.25 -157.04264831543 2523.53955078125 1.03 -157.061660766602 2687.189453125 1.1 -157.080337524414 41752.5234375 17.06 -157.097229003906 13970.564453125 5.71 -175.968795776367 2350.83203125 0.96 - -RECORD_TITLE: MZ:156.0766 | RT:48.6 | grpid:75 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 156.076553344727 -AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 -XCMS groupid (grpid): 75 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 107.847686767578 2009.65563964844 0.82 @@ -2060,26 +1031,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 158.092361450195 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -102.091850280762 34783.19921875 10.7 -107.244758605957 2121.91967773438 0.65 -110.07160949707 3791.80151367188 1.17 -112.087249755859 158544.46875 48.75 -113.071388244629 4898.7001953125 1.51 -115.08674621582 2881.50634765625 0.89 -116.07105255127 45644.90234375 14.04 -141.065841674805 12014.9599609375 3.69 -158.092422485352 325199.53125 100 -158.153823852539 69871.78125 21.49 -159.077056884766 3031.5615234375 0.93 - -RECORD_TITLE: MZ:158.0924 | RT:43.9 | grpid:77 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 158.092361450195 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.091850280762 34783.19921875 10.7 @@ -2098,28 +1050,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -102.091728210449 38012.30078125 14 -110.071365356445 5420.17724609375 2 -112.079177856445 4014.5673828125 1.48 -112.087257385254 113204.078125 41.71 -116.070816040039 34744.171875 12.8 -131.929992675781 2230.50756835938 0.82 -141.065704345703 4895.40673828125 1.8 -154.506774902344 2119.57861328125 0.78 -158.092391967773 271429.09375 100 -158.154037475586 81701.859375 30.1 -158.583435058594 2426.4375 0.89 -159.076904296875 3193.85131835938 1.18 -159.090621948242 2369.67138671875 0.87 - -RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984 -AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 -XCMS groupid (grpid): 77 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 102.091728210449 38012.30078125 14 @@ -2140,18 +1071,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -113.554153442383 2184.888671875 0.2 -164.930191040039 1087757.25 100 -165.09033203125 2780.28442382812 0.26 - -RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938 -AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 -XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 113.554153442383 2184.888671875 0.2 @@ -2162,17 +1082,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 164.930099487305 AC$CHROMATOGRAPHY: RETENTION_TIME 40.331784 XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -140.266235351562 2726.23486328125 0.26 -164.930282592773 1068471.625 100 - -RECORD_TITLE: MZ:164.9301 | RT:40.3 | grpid:88 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 164.930099487305 -AC$CHROMATOGRAPHY: RETENTION_TIME 40.331784 -XCMS groupid (grpid): 88 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 140.266235351562 2726.23486328125 0.26 @@ -2182,30 +1092,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 165.054473876953 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -103.047622680664 7486.65576171875 0.14 -103.054641723633 223038.375 4.22 -105.044769287109 26794.7265625 0.51 -107.049537658691 6146.01904296875 0.12 -109.065132141113 162532.046875 3.07 -119.049369812012 2385580.5 45.13 -120.056350708008 3493.94995117188 0.07 -120.808494567871 3175.38256835938 0.06 -121.064964294434 132913.046875 2.51 -123.04419708252 5286076.5 100 -137.049652099609 5130.408203125 0.1 -137.05973815918 109032.796875 2.06 -147.043975830078 1008241.625 19.07 -164.070602416992 15849.2646484375 0.3 -165.054550170898 263223.46875 4.98 - -RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 165.054473876953 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 103.047622680664 7486.65576171875 0.14 @@ -2228,29 +1115,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 165.054412841797 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -103.054786682129 27086.0703125 3.95 -109.065139770508 18075.359375 2.63 -110.195671081543 2245.8408203125 0.33 -112.572219848633 2393.64599609375 0.35 -119.049392700195 292255.15625 42.57 -119.961051940918 2566.78955078125 0.37 -121.06517791748 12046.9794921875 1.75 -123.044273376465 686514 100 -135.623550415039 2902.09716796875 0.42 -137.059448242188 16255.1708984375 2.37 -137.0966796875 2327.9169921875 0.34 -147.044006347656 127812.8203125 18.62 -165.054626464844 38177.86328125 5.56 -165.091033935547 3725.4970703125 0.54 - -RECORD_TITLE: MZ:165.0544 | RT:70.5 | grpid:89 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 165.054412841797 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 103.054786682129 27086.0703125 3.95 @@ -2272,31 +1137,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -100.539291381836 3935.75927734375 0.04 -103.054618835449 417247.46875 4.08 -105.044906616211 40683.4765625 0.4 -107.049537658691 10046.58203125 0.1 -109.065093994141 317792.625 3.11 -118.064872741699 5888.3603515625 0.06 -119.049331665039 4706528.5 46.06 -120.057350158691 6141.52197265625 0.06 -121.064956665039 244430.125 2.39 -123.044151306152 10217871 100 -137.0595703125 230678.90625 2.26 -137.070190429688 8523.322265625 0.08 -147.043930053711 1982656.25 19.4 -160.074890136719 7089.93896484375 0.07 -164.070022583008 30664.130859375 0.3 -165.054534912109 567130.625 5.55 - -RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 -XCMS groupid (grpid): 89 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.539291381836 3935.75927734375 0.04 @@ -2320,33 +1161,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 170.092300415039 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 18 -PK$PEAK: m/z int. rel.int. -107.060882568359 13947.8642578125 0.27 -109.076377868652 875055.4375 16.84 -111.044410705566 4904.21484375 0.09 -112.021850585938 20233.5703125 0.39 -112.040084838867 4812.08251953125 0.09 -124.006614685059 18975.83203125 0.37 -124.087074279785 5196432 100 -125.07105255127 98465.453125 1.89 -126.102478027344 32363.91015625 0.62 -128.070465087891 11916.4609375 0.23 -128.375854492188 2823.04077148438 0.05 -137.094619750977 4673.388671875 0.09 -152.082061767578 15502.189453125 0.3 -153.065658569336 15046.19921875 0.29 -153.074935913086 12192.38671875 0.23 -167.822860717773 2906.9189453125 0.06 -170.092407226562 1208969.5 23.27 -180.280914306641 3006.041015625 0.06 - -RECORD_TITLE: MZ:170.0923 | RT:61.4 | grpid:97 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 170.092300415039 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 -XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 107.060882568359 13947.8642578125 0.27 @@ -2372,26 +1187,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -107.060668945312 16450.158203125 0.28 -109.076354980469 971361 16.31 -121.661956787109 4326.87255859375 0.07 -124.087051391602 5956593 100 -125.070938110352 102573.7578125 1.72 -126.102600097656 31464.376953125 0.53 -141.993515014648 6673.248046875 0.11 -152.0810546875 13190.3134765625 0.22 -153.064743041992 9025.560546875 0.15 -153.075302124023 6579.4365234375 0.11 -170.092330932617 1301886.75 21.86 - -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 -XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 107.060668945312 16450.158203125 0.28 @@ -2410,30 +1206,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -105.145324707031 2245.89477539062 0.1 -105.334617614746 2476.71166992188 0.11 -107.060562133789 4008.23803710938 0.18 -109.076377868652 380233.625 17.41 -124.087089538574 2184260.75 100 -125.071083068848 38325.93359375 1.75 -126.102661132812 15777.12109375 0.72 -135.064315795898 2614.66577148438 0.12 -138.995697021484 2447.607421875 0.11 -153.064514160156 5492.046875 0.25 -153.742645263672 2643.74096679688 0.12 -161.57975769043 2614.66870117188 0.12 -170.092407226562 508832.28125 23.3 -176.97477722168 2473.40576171875 0.11 -182.148513793945 2651.91015625 0.12 - -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 -XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 105.145324707031 2245.89477539062 0.1 @@ -2456,39 +1229,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 170.092239379883 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 24 -PK$PEAK: m/z int. rel.int. -107.060768127441 15373.5869140625 0.24 -109.076347351074 1060502.625 16.79 -110.060234069824 4025.34326171875 0.06 -111.044258117676 3225.56713867188 0.05 -111.055854797363 2995.06518554688 0.05 -112.021827697754 21773.23828125 0.34 -112.039588928223 4353.66796875 0.07 -118.223335266113 3222.78784179688 0.05 -124.006942749023 20512.58203125 0.32 -124.087036132812 6316565 100 -125.07105255127 102709.859375 1.63 -126.1025390625 37860.5859375 0.6 -128.070678710938 5952.794921875 0.09 -135.063735961914 5252.74267578125 0.08 -137.094528198242 3160.576171875 0.05 -152.081436157227 17513.4375 0.28 -153.06559753418 15973.048828125 0.25 -153.074905395508 14161.6572265625 0.22 -154.203018188477 2757.21899414062 0.04 -156.361328125 2914.513671875 0.05 -170.092315673828 1509572.625 23.9 -172.105773925781 3184.48876953125 0.05 -175.105651855469 2735.99536132812 0.04 -184.918167114258 2798.25317382812 0.04 - -RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 170.092239379883 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 -XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 107.060768127441 15373.5869140625 0.24 @@ -2520,29 +1261,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 170.092193603516 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -107.060707092285 18156.0234375 0.31 -109.07633972168 978256.6875 16.52 -124.087051391602 5920406.5 100 -124.776504516602 5156.34765625 0.09 -125.071044921875 115028.09375 1.94 -126.102554321289 21559.130859375 0.36 -128.069946289062 3624.29907226562 0.06 -140.227127075195 3592.73754882812 0.06 -141.993194580078 8866.5546875 0.15 -152.082260131836 7487.27587890625 0.13 -153.065353393555 16031.298828125 0.27 -161.486694335938 3798.95678710938 0.06 -164.813598632812 4068.50659179688 0.07 -170.092330932617 1292886.25 21.84 - -RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 170.092193603516 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 -XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 107.060707092285 18156.0234375 0.31 @@ -2564,27 +1283,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -101.621025085449 2269.9384765625 0.09 -107.060638427734 3229.0859375 0.13 -109.076332092285 417766.28125 16.91 -124.087066650391 2470912.5 100 -125.070953369141 43200.68359375 1.75 -126.102294921875 18560.83203125 0.75 -133.88542175293 2765.97875976562 0.11 -136.17431640625 2527.61645507812 0.1 -152.081909179688 4845.8095703125 0.2 -153.064727783203 4441.82763671875 0.18 -163.20768737793 2920.42114257812 0.12 -170.092361450195 564725.8125 22.85 - -RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 -XCMS groupid (grpid): 97 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 101.621025085449 2269.9384765625 0.09 @@ -2604,23 +1303,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -105.042701721191 18699.494140625 1.23 -132.053298950195 6451.77587890625 0.42 -133.037292480469 317993.375 20.91 -134.069046020508 18599.423828125 1.22 -139.946014404297 3551.38818359375 0.23 -160.047637939453 14908.2802734375 0.98 -161.032012939453 5340.20654296875 0.35 -178.058624267578 1521016.25 100 - -RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266 -AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 -XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 105.042701721191 18699.494140625 1.23 @@ -2636,23 +1319,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266 AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288 XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -105.042724609375 14917.9775390625 0.99 -119.994201660156 3506.71118164062 0.23 -133.037322998047 331483.9375 22.1 -134.069076538086 17777.802734375 1.19 -160.048583984375 23262.9453125 1.55 -161.032791137695 5786.8955078125 0.39 -178.058654785156 1500183.125 100 -182.990447998047 3695.43188476562 0.25 - -RECORD_TITLE: MZ:178.0585 | RT:45.5 | grpid:106 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266 -AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288 -XCMS groupid (grpid): 106 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 105.042724609375 14917.9775390625 0.99 @@ -2668,29 +1335,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 182.080947875977 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -103.054595947266 103726.984375 1.11 -107.049354553223 97268.375 1.04 -108.08130645752 17050.2421875 0.18 -109.064964294434 90102.03125 0.96 -118.065231323242 106985.28125 1.15 -119.049301147461 3398074.5 36.39 -121.064971923828 123469.3671875 1.32 -123.044151306152 4669008 50 -136.075576782227 9337911 100 -137.059539794922 52548.7421875 0.56 -147.043884277344 1583597.75 16.96 -164.071044921875 14618.810546875 0.16 -165.054504394531 3043035.5 32.59 -182.081039428711 308739.4375 3.31 - -RECORD_TITLE: MZ:182.0809 | RT:70.5 | grpid:114 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 182.080947875977 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 103.054595947266 103726.984375 1.11 @@ -2712,35 +1357,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 182.080978393555 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. -100.320121765137 9264.521484375 0.14 -103.054878234863 74545.140625 1.15 -107.049629211426 51817.8359375 0.8 -109.065185546875 53715.26953125 0.83 -109.256134033203 9142.06640625 0.14 -110.722190856934 11098.7626953125 0.17 -118.065391540527 64749.48046875 1 -119.04940032959 2214452.25 34.21 -120.90535736084 9636.4365234375 0.15 -121.064880371094 82741.59375 1.28 -123.013374328613 10256.3466796875 0.16 -123.04426574707 3151862.75 48.7 -136.075729370117 6472187.5 100 -137.059829711914 23775.451171875 0.37 -147.043975830078 1107921.375 17.12 -148.275634765625 12212.5771484375 0.19 -165.054626464844 2178420.75 33.66 -171.065704345703 10540.208984375 0.16 -182.080993652344 193054.875 2.98 -203.00358581543 10252.1640625 0.16 - -RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 182.080978393555 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 100.320121765137 9264.521484375 0.14 @@ -2768,28 +1385,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 182.081024169922 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -113.060180664062 9484.7177734375 3.56 -124.075897216797 266098.90625 100 -124.999954223633 104344.8125 39.21 -127.17204284668 2726.818359375 1.02 -131.070602416992 2691.93481445312 1.01 -136.075561523438 9353.2470703125 3.51 -138.08171081543 4718.5654296875 1.77 -142.086120605469 23398.38671875 8.79 -156.101470947266 3076.6025390625 1.16 -166.086441040039 27530.96875 10.35 -167.060256958008 2652.03051757812 1 -184.073364257812 148342.21875 55.75 -184.096908569336 155832.015625 58.56 - -RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 182.081024169922 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 113.060180664062 9484.7177734375 3.56 @@ -2810,30 +1406,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -103.054618835449 198073.015625 1.2 -107.049377441406 148026.125 0.9 -108.081100463867 17804.21484375 0.11 -109.065116882324 139673.46875 0.85 -118.065338134766 168543.90625 1.02 -119.049339294434 5599575.5 34 -121.064888000488 195145.625 1.18 -123.044204711914 7696469 46.73 -136.075637817383 16471685 100 -137.059722900391 100486.8125 0.61 -141.053939819336 10540.8369140625 0.06 -147.0439453125 2737939.75 16.62 -164.070251464844 15925.1796875 0.1 -165.054565429688 5599976 34 -182.081069946289 506954.8125 3.08 - -RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 -XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 103.054618835449 198073.015625 1.2 @@ -2856,30 +1429,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 182.080963134766 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -103.054634094238 77368.390625 1.14 -107.049468994141 44136.1640625 0.65 -109.065040588379 64803.7421875 0.95 -116.225982666016 10581.9248046875 0.16 -118.065147399902 60138.7265625 0.88 -119.049385070801 2422319.75 35.56 -121.064971923828 79301.5703125 1.16 -123.04426574707 3350855.25 49.19 -136.075714111328 6812675 100 -137.059661865234 40871.0546875 0.6 -147.044021606445 1221085.5 17.92 -164.658981323242 10550.29296875 0.15 -165.054611206055 2230434.5 32.74 -182.0810546875 217155.296875 3.19 -186.324645996094 11166.697265625 0.16 - -RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 182.080963134766 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 -XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 103.054634094238 77368.390625 1.14 @@ -2902,38 +1452,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 182.081008911133 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -104.10750579834 3364.56030273438 1.07 -112.075828552246 2400.29663085938 0.77 -113.059982299805 16064.193359375 5.13 -119.049766540527 2463.91186523438 0.79 -121.054534912109 3126.29736328125 1 -123.043594360352 2909.40307617188 0.93 -124.075897216797 313413.96875 100 -125.000045776367 104895.03125 33.47 -125.049911499023 5278.5419921875 1.68 -131.070434570312 5383.4892578125 1.72 -136.075988769531 14331.283203125 4.57 -138.081314086914 10983.623046875 3.5 -142.086334228516 31141.51171875 9.94 -149.050857543945 2868.37182617188 0.92 -149.879318237305 3004.58251953125 0.96 -151.583862304688 2372.27661132812 0.76 -166.086273193359 36714.74609375 11.71 -167.059677124023 5475.73046875 1.75 -184.049468994141 3548.56176757812 1.13 -184.073394775391 177200 56.54 -184.097015380859 185418.65625 59.16 -184.132873535156 5425.24560546875 1.73 -187.940414428711 2508.79296875 0.8 - -RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 182.081008911133 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 -XCMS groupid (grpid): 114 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 104.10750579834 3364.56030273438 1.07 @@ -2964,26 +1483,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -115.086784362793 8240.8359375 2.82 -116.070785522461 66374.9765625 22.72 -118.086532592773 292157.0625 100 -130.086364746094 7183.04931640625 2.46 -143.118041992188 74548.171875 25.52 -144.112991333008 34779.625 11.9 -158.09309387207 4647.126953125 1.59 -172.108306884766 6683.4912109375 2.29 -183.845306396484 3709.67822265625 1.27 -189.123382568359 82376.6484375 28.2 -189.135848999023 52375.484375 17.93 - -RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891 -AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 -XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 115.086784362793 8240.8359375 2.82 @@ -3002,29 +1502,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 189.12321472168 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946 XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -115.08699798584 16498.677734375 14.45 -116.070922851562 114139.1640625 100 -118.086608886719 16398.6328125 14.37 -129.102462768555 14589.509765625 12.78 -130.086517333984 25180.728515625 22.06 -133.097732543945 11934.60546875 10.46 -143.117904663086 10899.03515625 9.55 -144.113189697266 43067.1015625 37.73 -158.092788696289 16470.595703125 14.43 -172.108413696289 12440.703125 10.9 -189.122100830078 29789.7734375 26.1 -189.136917114258 98533.8515625 86.33 -189.159866333008 3757.07299804688 3.29 -207.453216552734 2729.31713867188 2.39 - -RECORD_TITLE: MZ:189.1232 | RT:50.1 | grpid:127 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 189.12321472168 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946 -XCMS groupid (grpid): 127 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 115.08699798584 16498.677734375 14.45 @@ -3046,28 +1524,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -120.065925598145 23138.59765625 3.5 -128.386154174805 2485.62475585938 0.38 -129.069854736328 2920.63305664062 0.44 -131.086135864258 2316.15380859375 0.35 -134.911239624023 3118.84326171875 0.47 -134.996658325195 5442.49462890625 0.82 -139.740753173828 2229.943359375 0.34 -158.893478393555 2400.29345703125 0.36 -173.015426635742 5461.96044921875 0.83 -173.029724121094 91503.421875 13.85 -191.040328979492 525871.3125 79.61 -191.076614379883 660586.1875 100 -192.024291992188 2978.47924804688 0.45 - -RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758 -AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 -XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 120.065925598145 23138.59765625 3.5 @@ -3088,25 +1545,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -102.055480957031 2989.11010742188 0.46 -110.023178100586 4453.75390625 0.68 -116.986175537109 3633.86962890625 0.56 -120.065925598145 22140.388671875 3.4 -126.568000793457 2404.74658203125 0.37 -128.070831298828 4361.34326171875 0.67 -156.448364257812 2624.12231445312 0.4 -173.029830932617 100052.8125 15.37 -191.040267944336 584111.625 89.74 -191.076553344727 650886.125 100 - -RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758 -AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 -XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 102.055480957031 2989.11010742188 0.46 @@ -3124,26 +1563,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -102.055397033691 6061.30029296875 0.19 -111.853385925293 4386.8701171875 0.14 -115.874839782715 4441.072265625 0.14 -116.986557006836 4422.6650390625 0.14 -120.003273010254 7490.83056640625 0.23 -120.065788269043 36437.609375 1.13 -130.024032592773 6415.89990234375 0.2 -133.80451965332 5088.212890625 0.16 -173.029708862305 610622 18.98 -191.040267944336 3217774.75 100 -191.076446533203 999525 31.06 - -RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391 -AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 -XCMS groupid (grpid): 131 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055397033691 6061.30029296875 0.19 @@ -3162,24 +1582,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 134 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -102.055397033691 3442.68041992188 4.92 -104.053359985352 70038.1953125 100 -133.031921386719 29066.0625 41.5 -144.065444946289 54286.5 77.51 -146.063888549805 4671.99365234375 6.67 -150.05842590332 24492.08984375 34.97 -171.473907470703 2700.43920898438 3.86 -181.562118530273 2402.322265625 3.43 -193.007995605469 2239.99389648438 3.2 - -RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957 -AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 -XCMS groupid (grpid): 134 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 3442.68041992188 4.92 @@ -3196,18 +1599,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -103.315864562988 2078.95581054688 54.54 -158.081451416016 3618.328125 94.92 -194.032531738281 3812.11279296875 100 - -RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281 -AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 -XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 103.315864562988 2078.95581054688 54.54 @@ -3218,20 +1610,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281 AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288 XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -125.504974365234 2372.77172851562 68.39 -141.887588500977 2384.751953125 68.73 -146.027267456055 2972.51196289062 85.68 -158.080490112305 2836.72119140625 81.76 -194.032562255859 3469.51000976562 100 - -RECORD_TITLE: MZ:194.0325 | RT:45.5 | grpid:136 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281 -AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288 -XCMS groupid (grpid): 136 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 125.504974365234 2372.77172851562 68.39 @@ -3244,28 +1623,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 200.040481567383 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -117.042617797852 6342.0810546875 0.31 -117.987678527832 68211.828125 3.37 -127.032531738281 20582.015625 1.02 -132.053359985352 35976.1640625 1.77 -140.995040893555 30093.7421875 1.48 -142.598937988281 2839.74487304688 0.14 -146.361755371094 2998.41796875 0.15 -154.035003662109 13444.572265625 0.66 -155.018844604492 3944.63305664062 0.19 -182.029312133789 6210.8779296875 0.31 -183.013916015625 4510.1396484375 0.22 -200.040573120117 2027070.25 100 -207.421112060547 3210.24487304688 0.16 - -RECORD_TITLE: MZ:200.0405 | RT:43.9 | grpid:143 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 200.040481567383 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 117.042617797852 6342.0810546875 0.31 @@ -3286,27 +1644,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -112.010238647461 2995.43188476562 0.14 -117.042633056641 5056.5439453125 0.24 -117.987663269043 71179.4375 3.38 -123.095741271973 2928.32397460938 0.14 -127.032501220703 4841.11767578125 0.23 -132.053314208984 40222.88671875 1.91 -140.045013427734 2847.90087890625 0.14 -140.994918823242 43853.734375 2.08 -154.035140991211 12319.0732421875 0.58 -182.029663085938 4039.810546875 0.19 -183.013336181641 3542.32104492188 0.17 -200.040573120117 2105842.25 100 - -RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172 -AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 -XCMS groupid (grpid): 143 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 @@ -3326,24 +1664,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 203.138809204102 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -116.071075439453 28803.224609375 60.28 -119.019195556641 2770.42236328125 5.8 -125.07137298584 5385.11376953125 11.27 -138.387115478516 2774.31958007812 5.81 -157.134216308594 3315.12451171875 6.94 -158.128875732422 15111.2236328125 31.63 -161.096771240234 6781.66259765625 14.19 -203.139312744141 47779.91796875 100 -203.152862548828 19752.5390625 41.34 - -RECORD_TITLE: MZ:203.1388 | RT:72 | grpid:150 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 203.138809204102 -AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 -XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 116.071075439453 28803.224609375 60.28 @@ -3360,26 +1681,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 203.13883972168 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -116.071235656738 12503.8623046875 3.04 -130.085556030273 6449.21875 1.57 -132.101974487305 411630.5 100 -140.106964111328 22111.2734375 5.37 -157.133712768555 99102.875 24.08 -170.445693969727 5899.7978515625 1.43 -185.7109375 6658.5439453125 1.62 -203.111068725586 10820.138671875 2.63 -203.120208740234 7331.47412109375 1.78 -203.138000488281 101691.2578125 24.7 -204.817932128906 6029.38134765625 1.46 - -RECORD_TITLE: MZ:203.1388 | RT:72 | grpid:150 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 203.13883972168 -AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 -XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 116.071235656738 12503.8623046875 3.04 @@ -3398,24 +1700,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -116.071044921875 37608.42578125 75.04 -125.071907043457 3196.5478515625 6.38 -133.09797668457 4579.9912109375 9.14 -157.133407592773 3082.34008789062 6.15 -158.128295898438 11883.36328125 23.71 -161.095993041992 11680.013671875 23.31 -203.105590820312 6029.6064453125 12.03 -203.135681152344 50118 100 -203.152633666992 15789.306640625 31.5 - -RECORD_TITLE: MZ:203.1389 | RT:72.2 | grpid:150 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469 -AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 -XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 116.071044921875 37608.42578125 75.04 @@ -3432,25 +1717,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -110.816787719727 6078.2109375 1.77 -110.913383483887 5809.0341796875 1.69 -116.07071685791 9309.0751953125 2.71 -132.101974487305 343618 100 -140.107208251953 25047.279296875 7.29 -157.133499145508 110757.7578125 32.23 -161.096633911133 10988.53515625 3.2 -203.110626220703 8525.052734375 2.48 -203.137939453125 117729.3359375 34.26 -211.507141113281 6815.84912109375 1.98 - -RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312 -AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 -XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 110.816787719727 6078.2109375 1.77 @@ -3468,24 +1735,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -103.739540100098 2113.5478515625 3.41 -116.07096862793 14099.0009765625 22.78 -119.018844604492 3672.51025390625 5.93 -132.102035522461 61903.03125 100 -157.133651733398 13804.431640625 22.3 -161.095993041992 5141.3759765625 8.31 -172.99494934082 2935.828125 4.74 -203.152069091797 2885.97534179688 4.66 -203.184020996094 3411.0810546875 5.51 - -RECORD_TITLE: MZ:203.1389 | RT:72.2 | grpid:150 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469 -AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 -XCMS groupid (grpid): 150 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 103.739540100098 2113.5478515625 3.41 @@ -3502,33 +1752,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 204.122802734375 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 18 -PK$PEAK: m/z int. rel.int. -103.039390563965 2626.12426757812 0.95 -106.385429382324 2630.47265625 0.96 -109.029167175293 4650.36474609375 1.69 -114.055358886719 3802.81860351562 1.38 -116.070892333984 49017.65625 17.8 -117.067512512207 3875.06005859375 1.41 -117.074249267578 73425.046875 26.67 -126.055229187012 54120.14453125 19.66 -126.42317199707 2332.49584960938 0.85 -138.055023193359 77949.046875 28.31 -144.065963745117 31537.21484375 11.45 -144.101928710938 43630.27734375 15.85 -145.04963684082 107963.640625 39.21 -162.075897216797 3156.48168945312 1.15 -168.065872192383 5381.61962890625 1.95 -204.106567382812 15382.0947265625 5.59 -204.123031616211 275347.34375 100 -204.139114379883 14696.998046875 5.34 - -RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 204.122802734375 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 -XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 103.039390563965 2626.12426757812 0.95 @@ -3554,29 +1778,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -103.039367675781 21870.412109375 0.83 -109.028549194336 4337.9482421875 0.17 -116.070777893066 54983.8125 2.09 -116.368270874023 4259.67236328125 0.16 -117.066917419434 6714.4765625 0.26 -117.074279785156 79324.390625 3.02 -126.054985046387 55148.140625 2.1 -129.078247070312 30434.8671875 1.16 -138.0546875 57503.59765625 2.19 -144.065399169922 16610.201171875 0.63 -144.101837158203 389983.375 14.84 -145.049468994141 1150196 43.76 -186.09455871582 4524.0029296875 0.17 -204.122924804688 2628368.75 100 - -RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 -XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 103.039367675781 21870.412109375 0.83 @@ -3598,26 +1800,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 204.122848510742 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -103.039352416992 4378.82373046875 0.71 -117.07398223877 3667.59252929688 0.59 -124.087196350098 21105.763671875 3.42 -126.054992675781 28587.548828125 4.63 -138.054794311523 49302.3515625 7.99 -144.065551757812 15536.2451171875 2.52 -144.101791381836 81904.890625 13.28 -145.049530029297 242301.34375 39.28 -156.445175170898 3308.63256835938 0.54 -162.076110839844 5740.85400390625 0.93 -204.122970581055 616905.6875 100 - -RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 204.122848510742 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 -XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.039352416992 4378.82373046875 0.71 @@ -3636,26 +1819,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -103.039604187012 44728.91015625 0.48 -103.384941101074 28550.306640625 0.31 -113.250282287598 26210.8046875 0.28 -117.074279785156 42779.11328125 0.46 -126.05517578125 106649.859375 1.14 -129.07829284668 98631.4765625 1.06 -144.090408325195 25124.802734375 0.27 -144.101928710938 1344056.125 14.39 -145.049514770508 4096653.75 43.86 -173.963897705078 26845.693359375 0.29 -204.123001098633 9339472 100 - -RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052 -XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.039604187012 44728.91015625 0.48 @@ -3674,32 +1838,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 204.122863769531 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052 XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -101.024070739746 2549.65844726562 1.04 -109.028610229492 9569.9111328125 3.9 -110.023971557617 2709.85107421875 1.1 -124.08716583252 16795.25390625 6.85 -125.880447387695 2691.83837890625 1.1 -126.055145263672 66347.6875 27.04 -127.039108276367 3200.34375 1.3 -138.054977416992 177051.46875 72.16 -144.065414428711 56831.3046875 23.16 -144.101654052734 37562.9140625 15.31 -145.037979125977 4413.583984375 1.8 -145.049453735352 117891.3359375 48.05 -145.060363769531 5262.61083984375 2.14 -168.065170288086 16167.7177734375 6.59 -186.075775146484 5275.0185546875 2.15 -186.56770324707 2513.05346679688 1.02 -204.122970581055 245349.390625 100 - -RECORD_TITLE: MZ:204.1229 | RT:56.9 | grpid:152 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 204.122863769531 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052 -XCMS groupid (grpid): 152 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.024070739746 2549.65844726562 1.04 @@ -3724,34 +1863,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 XCMS groupid (grpid): 158 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -102.055213928223 14664.9248046875 10.68 -104.992233276367 2625.12451171875 1.91 -120.00316619873 3167.53002929688 2.31 -120.065727233887 39810.953125 28.98 -125.714157104492 2278.95581054688 1.66 -125.770439147949 2413.32568359375 1.76 -130.049896240234 9405.2138671875 6.85 -145.133407592773 2169.822265625 1.58 -146.981994628906 18833.076171875 13.71 -147.985076904297 12737.52734375 9.27 -149.018768310547 3681.16088867188 2.68 -169.94026184082 2372.8515625 1.73 -177.024551391602 9060.5927734375 6.6 -189.087188720703 11364.271484375 8.27 -207.014282226562 137352.125 100 -207.034118652344 5699.5263671875 4.15 -207.052230834961 15843.6455078125 11.54 -207.098617553711 2919.48852539062 2.13 -207.174377441406 3961.92211914062 2.88 - -RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461 -AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 -XCMS groupid (grpid): 158 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055213928223 14664.9248046875 10.68 @@ -3778,29 +1890,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 XCMS groupid (grpid): 172 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -100.022003173828 18210.814453125 0.48 -112.021865844727 105520.359375 2.8 -112.029098510742 4534.3564453125 0.12 -127.032608032227 3771385.25 100 -129.048873901367 9994.1298828125 0.26 -137.094848632812 40517.13671875 1.07 -139.032440185547 14027.0390625 0.37 -141.000549316406 32761.166015625 0.87 -141.048263549805 10484.16796875 0.28 -158.02702331543 16497.7265625 0.44 -170.074661254883 55442.0390625 1.47 -197.064270019531 5371.8564453125 0.14 -197.093124389648 3679.029296875 0.1 -214.064468383789 307880.84375 8.16 - -RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953 -AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 -XCMS groupid (grpid): 172 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.022003173828 18210.814453125 0.48 @@ -3822,22 +1912,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -114.196754455566 2545.52612304688 48.44 -115.673034667969 2175.73876953125 41.4 -129.055801391602 2261.02172851562 43.02 -132.102081298828 5255.5224609375 100 -159.066177368164 2765.712890625 52.62 -212.81819152832 2699.35546875 51.36 -218.139175415039 3092.53271484375 58.84 - -RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832 -AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 -XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 114.196754455566 2545.52612304688 48.44 @@ -3852,24 +1927,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 218.138473510742 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -107.803031921387 3178.51293945312 0.64 -118.970710754395 4064.91455078125 0.82 -122.573120117188 3604.3974609375 0.73 -122.841018676758 3260.1611328125 0.66 -144.101852416992 75870.515625 15.38 -159.065231323242 283091.5 57.4 -161.370590209961 3884.79516601562 0.79 -185.185729980469 3402.84643554688 0.69 -218.138641357422 493206.28125 100 - -RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 218.138473510742 -AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 -XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 107.803031921387 3178.51293945312 0.64 @@ -3886,23 +1944,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 218.138488769531 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -102.753799438477 2581.81909179688 14.41 -117.332885742188 2623.33911132812 14.64 -121.065040588379 17920.083984375 100 -147.064270019531 2649.68701171875 14.79 -159.066253662109 3710.74462890625 20.71 -175.033752441406 2445.95654296875 13.65 -201.022094726562 4046.00170898438 22.58 -218.138198852539 8636.0166015625 48.19 - -RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 218.138488769531 -AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 -XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.753799438477 2581.81909179688 14.41 @@ -3918,27 +1960,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 218.138366699219 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -103.819732666016 2238.61181640625 20.27 -111.044364929199 2661.66918945312 24.1 -115.333137512207 2948.8173828125 26.71 -122.399108886719 2382.97534179688 21.58 -126.919021606445 2917.90112304688 26.43 -129.05485534668 2796.9111328125 25.33 -130.973602294922 2337.80029296875 21.17 -132.102554321289 11042.03515625 100 -173.128204345703 2997.58325195312 27.15 -218.139312744141 3500.55224609375 31.7 -228.109329223633 2880.83715820312 26.09 -235.270477294922 2572.39428710938 23.3 - -RECORD_TITLE: MZ:218.1384 | RT:89.8 | grpid:180 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 218.138366699219 -AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 -XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.819732666016 2238.61181640625 20.27 @@ -3958,22 +1980,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -134.753372192383 3845.90234375 0.73 -144.101928710938 78533.609375 14.94 -159.065155029297 285395.5 54.31 -175.136749267578 3432.48364257812 0.65 -210.694976806641 3835.62744140625 0.73 -218.07666015625 8092.6728515625 1.54 -218.138702392578 525536.25 100 - -RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953 -AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 -XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 134.753372192383 3845.90234375 0.73 @@ -3988,22 +1995,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -104.22509765625 2301.33154296875 10.31 -121.064811706543 22311.3984375 100 -124.039810180664 3055.17749023438 13.69 -129.054977416992 3811.71557617188 17.08 -130.108779907227 2328.74780273438 10.44 -218.138671875 14387.341796875 64.48 -231.611038208008 2540.31982421875 11.39 - -RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832 -AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 -XCMS groupid (grpid): 180 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 104.22509765625 2301.33154296875 10.31 @@ -4018,32 +2010,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 219.133682250977 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -117.065925598145 4331.37890625 0.21 -119.085418701172 4587.7412109375 0.23 -121.101333618164 5698.80517578125 0.28 -126.091384887695 16064.4111328125 0.79 -128.107162475586 102154.1328125 5.05 -132.101928710938 2022611.75 100 -133.101196289062 5687.90185546875 0.28 -155.117919921875 24920.931640625 1.23 -161.132385253906 6279.27978515625 0.31 -172.096343994141 31113.580078125 1.54 -173.128372192383 895054.375 44.25 -180.904510498047 3674.49365234375 0.18 -201.123245239258 130626.78125 6.46 -202.754135131836 3789.76586914062 0.19 -203.142944335938 95550.71875 4.72 -219.133941650391 199327.734375 9.85 -219.174087524414 297299.6875 14.7 - -RECORD_TITLE: MZ:219.1337 | RT:84.2 | grpid:182 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 219.133682250977 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 117.065925598145 4331.37890625 0.21 @@ -4068,32 +2035,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -105.063270568848 4203.001953125 0.18 -110.096893310547 4522.54443359375 0.19 -112.11270904541 5338.60205078125 0.23 -116.986259460449 5649.759765625 0.24 -117.06591796875 4515.78662109375 0.19 -126.091438293457 20249.6015625 0.86 -128.107208251953 120659.59375 5.12 -132.101974487305 2357033.25 100 -133.10124206543 5141.18505859375 0.22 -155.117614746094 24253.45703125 1.03 -172.097229003906 28655.04296875 1.22 -173.128463745117 1074516.375 45.59 -201.123107910156 142628.015625 6.05 -203.142913818359 105523.640625 4.48 -219.134048461914 212437.609375 9.01 -219.174209594727 327119.375 13.88 -222.249847412109 3721.74389648438 0.16 - -RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 -XCMS groupid (grpid): 182 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 105.063270568848 4203.001953125 0.18 @@ -4118,43 +2060,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 227.113693237305 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 28 -PK$PEAK: m/z int. rel.int. -109.063865661621 3976.69848632812 0.08 -110.071578979492 5157183.5 100 -111.055458068848 18864.41796875 0.37 -112.087417602539 32219.046875 0.62 -114.961769104004 4038.513671875 0.08 -116.070892333984 7452.65673828125 0.14 -120.884796142578 3409.80908203125 0.07 -122.071441650391 747641 14.5 -124.086860656738 4749.31494140625 0.09 -134.071258544922 4929.89697265625 0.1 -136.087158203125 37337.6796875 0.72 -138.065994262695 52444.08203125 1.02 -146.071090698242 91415.3671875 1.77 -148.086685180664 7030.39697265625 0.14 -152.081817626953 272783.15625 5.29 -156.076751708984 2114399.25 41 -164.081802368164 667852.25 12.95 -166.097290039062 5532.03466796875 0.11 -180.076736450195 183455.921875 3.56 -181.108245849609 452438.84375 8.77 -182.090789794922 6439.70166015625 0.12 -192.076919555664 113392.7421875 2.2 -198.08723449707 65038.66015625 1.26 -198.869476318359 3270.02294921875 0.06 -209.103057861328 75399.5703125 1.46 -210.087188720703 912743.5625 17.7 -224.923370361328 3780.64306640625 0.07 -227.113647460938 218042 4.23 - -RECORD_TITLE: MZ:227.1137 | RT:46.9 | grpid:199 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 227.113693237305 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 -XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 109.063865661621 3976.69848632812 0.08 @@ -4190,41 +2096,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 227.113494873047 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -110.071594238281 3455085.75 100 -111.055381774902 8208.2998046875 0.24 -112.087005615234 30480.38671875 0.88 -116.070869445801 196173.828125 5.68 -122.07145690918 495504.40625 14.34 -124.086784362793 6127.3720703125 0.18 -128.031753540039 50135.078125 1.45 -136.086944580078 22830.005859375 0.66 -138.066314697266 32069.20703125 0.93 -146.071044921875 54305.1875 1.57 -150.785430908203 5283.994140625 0.15 -152.081832885742 147392.34375 4.27 -156.076751708984 1476530.5 42.73 -159.049118041992 4586.6982421875 0.13 -163.965179443359 4605.9501953125 0.13 -164.081802368164 449720.71875 13.02 -180.076721191406 148789.59375 4.31 -181.108551025391 321351.5625 9.3 -185.092193603516 23619.828125 0.68 -185.227569580078 5673.0751953125 0.16 -192.076889038086 75429.078125 2.18 -198.087036132812 39931.79296875 1.16 -209.10546875 52783.671875 1.53 -210.087188720703 606993.0625 17.57 -227.097503662109 23334.078125 0.68 -227.117202758789 104483.0078125 3.02 - -RECORD_TITLE: MZ:227.1135 | RT:46.9 | grpid:199 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 227.113494873047 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 -XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 110.071594238281 3455085.75 100 @@ -4258,43 +2130,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 227.113677978516 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 28 -PK$PEAK: m/z int. rel.int. -109.063323974609 4221.65771484375 0.07 -110.07154083252 5798238 100 -111.055290222168 20111.91796875 0.35 -112.087310791016 40849.96875 0.7 -116.070976257324 4864.33203125 0.08 -122.071434020996 848586.1875 14.64 -124.086753845215 4588.31640625 0.08 -136.086975097656 51356.94921875 0.89 -138.066223144531 59856.890625 1.03 -139.050079345703 7219.65087890625 0.12 -145.14469909668 3823.6279296875 0.07 -146.071044921875 83100.8125 1.43 -147.054962158203 5208.69189453125 0.09 -148.087280273438 6229.13134765625 0.11 -152.081726074219 280289.625 4.83 -153.128067016602 3270.22680664062 0.06 -154.060882568359 5990.9248046875 0.1 -156.076705932617 2450068.75 42.26 -164.081771850586 762235.875 13.15 -166.096435546875 3583.4150390625 0.06 -180.076614379883 204272.9375 3.52 -181.108245849609 566960.5625 9.78 -182.092300415039 18926.6875 0.33 -192.076599121094 130414.5 2.25 -198.087158203125 73449.0859375 1.27 -209.103179931641 67038.6328125 1.16 -210.087127685547 946560.0625 16.32 -227.113571166992 237832.515625 4.1 - -RECORD_TITLE: MZ:227.1137 | RT:47.1 | grpid:199 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 227.113677978516 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156 -XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 109.063323974609 4221.65771484375 0.07 @@ -4330,41 +2166,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156 XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -110.071632385254 4015777.25 100 -112.087242126465 22876.357421875 0.57 -116.062522888184 5434.8310546875 0.14 -116.070861816406 226792.078125 5.65 -122.071510314941 580428.625 14.45 -128.032089233398 74231.078125 1.85 -136.086791992188 32750.228515625 0.82 -138.06608581543 28351.646484375 0.71 -139.05094909668 6357.27099609375 0.16 -146.071029663086 81610.0078125 2.03 -152.081771850586 198174.9375 4.93 -156.076812744141 1565822.625 38.99 -164.081832885742 504408.21875 12.56 -164.141479492188 5804.94580078125 0.14 -166.061492919922 7163.70751953125 0.18 -166.097686767578 10044.3232421875 0.25 -178.063537597656 5560.33203125 0.14 -180.076644897461 149616.5 3.73 -181.108612060547 344560.375 8.58 -185.092254638672 33003.75390625 0.82 -192.077011108398 102114.21875 2.54 -198.086807250977 61685.7109375 1.54 -198.102767944336 5951.31640625 0.15 -209.104507446289 41406.42578125 1.03 -210.087265014648 682425.875 16.99 -227.117202758789 149649.421875 3.73 - -RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414 -AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156 -XCMS groupid (grpid): 199 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 110.071632385254 4015777.25 100 @@ -4398,19 +2200,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -124.07585144043 3996.03637695312 1.8 -132.102279663086 2883.22509765625 1.3 -142.086273193359 59200.7578125 26.68 -229.154678344727 221890.109375 100 - -RECORD_TITLE: MZ:229.1545 | RT:110.4 | grpid:205 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469 -AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 -XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 124.07585144043 3996.03637695312 1.8 @@ -4422,30 +2212,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 229.154418945312 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -113.684791564941 2837.75732421875 0.09 -114.055213928223 88155.328125 2.91 -114.091705322266 33237.31640625 1.1 -116.070983886719 24816.646484375 0.82 -118.086479187012 128697.59375 4.25 -124.07592010498 99571.1484375 3.29 -126.091514587402 23031.490234375 0.76 -138.091461181641 23054.169921875 0.76 -142.086227416992 939782.375 31.05 -150.766067504883 2972.89770507812 0.1 -155.11799621582 14528.046875 0.48 -163.416748046875 3224.02270507812 0.11 -170.0810546875 53706.90625 1.77 -183.11279296875 157506.125 5.2 -229.154556274414 3026336.75 100 - -RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 229.154418945312 -AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 -XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 113.684791564941 2837.75732421875 0.09 @@ -4468,29 +2235,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -112.469497680664 3008.18212890625 0.15 -114.055252075195 58211.37109375 2.92 -114.091743469238 20295.462890625 1.02 -116.070739746094 12375.900390625 0.62 -118.086578369141 53857.25390625 2.7 -124.075782775879 69204.625 3.47 -126.091430664062 5008.6630859375 0.25 -138.091171264648 10941.447265625 0.55 -142.086227416992 600968.9375 30.16 -161.004608154297 3299.0361328125 0.17 -170.081069946289 27404.93359375 1.38 -183.112686157227 70423.03125 3.53 -188.466903686523 2877.20971679688 0.14 -229.154541015625 1992422 100 - -RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102 -AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 -XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 112.469497680664 3008.18212890625 0.15 @@ -4512,19 +2257,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -108.366012573242 2389.92602539062 8.14 -115.646865844727 2582.40161132812 8.8 -228.946487426758 2862.51293945312 9.76 -229.154830932617 29343.333984375 100 - -RECORD_TITLE: MZ:229.1545 | RT:110.4 | grpid:205 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469 -AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 -XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 108.366012573242 2389.92602539062 8.14 @@ -4536,23 +2269,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 229.154495239258 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -110.449501037598 2561.81323242188 1.06 -114.05534362793 5061.34375 2.1 -142.086364746094 54889.66015625 22.8 -160.547882080078 2563.63891601562 1.06 -172.763061523438 2237.0029296875 0.93 -174.426773071289 2692.06103515625 1.12 -229.154678344727 240741.890625 100 -229.234664916992 3307.47534179688 1.37 - -RECORD_TITLE: MZ:229.1545 | RT:110.6 | grpid:205 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 229.154495239258 -AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 -XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.449501037598 2561.81323242188 1.06 @@ -4568,28 +2285,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -111.823776245117 3158.60302734375 0.08 -114.05517578125 133561.359375 3.56 -114.09156036377 56416.01171875 1.5 -116.070823669434 34940.0546875 0.93 -118.086433410645 152664.328125 4.07 -124.075736999512 150421.125 4.01 -126.091659545898 21493.138671875 0.57 -138.091064453125 28345.015625 0.76 -142.086212158203 1188447.125 31.7 -155.117919921875 16436.8359375 0.44 -170.080856323242 60972.6015625 1.63 -183.112701416016 201120.578125 5.36 -229.154495239258 3749332.75 100 - -RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523 -AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 -XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 111.823776245117 3158.60302734375 0.08 @@ -4610,30 +2306,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -114.055229187012 60647.390625 2.82 -114.091636657715 25895.21484375 1.21 -116.070693969727 16604.19921875 0.77 -118.086502075195 69176.140625 3.22 -124.075775146484 78477.671875 3.65 -126.091461181641 13197.8076171875 0.61 -138.091033935547 5390.48388671875 0.25 -142.08625793457 654026.6875 30.44 -155.118103027344 6471.89501953125 0.3 -161.247924804688 3175.17504882812 0.15 -170.080963134766 28398.98828125 1.32 -183.112716674805 82691.453125 3.85 -200.034515380859 3440.39624023438 0.16 -211.416717529297 2697.9521484375 0.13 -229.154586791992 2148494.25 100 - -RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102 -AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 -XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 114.055229187012 60647.390625 2.82 @@ -4656,17 +2329,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -226.508209228516 2416.11083984375 10.15 -229.154418945312 23813.91015625 100 - -RECORD_TITLE: MZ:229.1545 | RT:110.6 | grpid:205 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469 -AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 -XCMS groupid (grpid): 205 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 226.508209228516 2416.11083984375 10.15 @@ -4676,23 +2339,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 230.138534545898 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -129.741027832031 2646.4072265625 4.45 -142.085998535156 3789.9736328125 6.37 -143.090148925781 6127.15771484375 10.3 -161.254379272461 2645.1708984375 4.45 -171.065704345703 18404.42578125 30.94 -181.609985351562 2270.83032226562 3.82 -230.138336181641 16945.2265625 28.49 -230.158309936523 59480.609375 100 - -RECORD_TITLE: MZ:230.1385 | RT:116.8 | grpid:206 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 230.138534545898 -AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 -XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 129.741027832031 2646.4072265625 4.45 @@ -4708,32 +2355,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 230.138412475586 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -100.23999786377 2375.47680664062 3.67 -134.948608398438 2629.12426757812 4.06 -144.102401733398 5664.46728515625 8.75 -155.723358154297 2731.0634765625 4.22 -157.907409667969 2933.0439453125 4.53 -166.047592163086 15541.818359375 24.02 -170.705688476562 2597.7197265625 4.01 -171.065200805664 47139.09375 72.85 -175.505096435547 2865.88891601562 4.43 -175.522003173828 2354.20971679688 3.64 -184.334548950195 2978.513671875 4.6 -224.660781860352 2611.29052734375 4.04 -230.048034667969 3023.58984375 4.67 -230.074829101562 3314.45288085938 5.12 -230.138198852539 64708.8984375 100 -230.157638549805 8235.0732421875 12.73 -252.623626708984 2589.5390625 4 - -RECORD_TITLE: MZ:230.1384 | RT:116.8 | grpid:206 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 230.138412475586 -AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 -XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 100.23999786377 2375.47680664062 3.67 @@ -4758,22 +2380,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 230.13850402832 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -121.085006713867 2832.43310546875 4.35 -142.08625793457 4096.91064453125 6.3 -143.027862548828 2362.39404296875 3.63 -143.089935302734 6177.53173828125 9.5 -171.065704345703 9980.953125 15.34 -230.138427734375 11488.73828125 17.66 -230.157989501953 65046.7734375 100 - -RECORD_TITLE: MZ:230.1385 | RT:117 | grpid:206 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 230.13850402832 -AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 -XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 121.085006713867 2832.43310546875 4.35 @@ -4788,7 +2395,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 103.442092895508 2566.20703125 9.14 @@ -4801,41 +2408,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -103.442092895508 2566.20703125 9.14 -154.53678894043 2769.9482421875 9.87 -171.06477355957 25066.97265625 89.31 -199.904586791992 2728.13745117188 9.72 -230.13835144043 28067.6171875 100 - -RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164 -AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 -XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -118.637107849121 2638.11669921875 2.56 -133.330627441406 2652.22534179688 2.57 -139.023971557617 2837.33520507812 2.75 -144.102294921875 13455.767578125 13.06 -166.047912597656 9638.998046875 9.35 -167.984619140625 2446.177734375 2.37 -170.596984863281 2782.6201171875 2.7 -171.065002441406 82371.75 79.94 -198.879165649414 3006.13061523438 2.92 -204.917419433594 2715.51708984375 2.64 -230.046417236328 4664.95068359375 4.53 -230.138137817383 103036.0625 100 -230.155090332031 8631.9453125 8.38 - -RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164 -AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 -XCMS groupid (grpid): 206 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 118.637107849121 2638.11669921875 2.56 @@ -4856,22 +2429,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 231.169937133789 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -111.466903686523 3197.19702148438 13.95 -116.07112121582 3271.9736328125 14.27 -118.086364746094 22924.626953125 100 -132.357925415039 2541.77392578125 11.09 -179.655456542969 2593.84716796875 11.31 -185.16487121582 4451.75 19.42 -231.170959472656 13349.1865234375 58.23 - -RECORD_TITLE: MZ:231.1699 | RT:130.8 | grpid:209 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 231.169937133789 -AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 -XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 111.466903686523 3197.19702148438 13.95 @@ -4886,21 +2444,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -116.427024841309 2544.30590820312 8.85 -118.086326599121 28757.314453125 100 -134.190277099609 2779.22607421875 9.66 -185.16487121582 11899.6162109375 41.38 -231.170867919922 12690.720703125 44.13 -242.216293334961 3109.39599609375 10.81 - -RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844 -AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 -XCMS groupid (grpid): 209 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 116.427024841309 2544.30590820312 8.85 @@ -4914,26 +2458,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 233.149276733398 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -102.055320739746 46058.9453125 28.46 -120.06568145752 161852.859375 100 -130.049957275391 20183.56640625 12.47 -135.011108398438 3049.1376953125 1.88 -178.617614746094 3519.65258789062 2.17 -191.037002563477 3096.40966796875 1.91 -196.815231323242 2873.07104492188 1.78 -215.138961791992 18780.240234375 11.6 -220.911285400391 2972.72998046875 1.84 -230.603881835938 2980.03857421875 1.84 -233.149765014648 42429.27734375 26.21 - -RECORD_TITLE: MZ:233.1493 | RT:66.7 | grpid:214 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 233.149276733398 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 -XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055320739746 46058.9453125 28.46 @@ -4952,25 +2477,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -102.055374145508 86910.296875 28.65 -120.065704345703 303368.0625 100 -130.049865722656 77713.6015625 25.62 -132.102035522461 5361.0576171875 1.77 -142.122955322266 5992.06689453125 1.98 -145.37971496582 4975.8681640625 1.64 -152.107040405273 6148.76708984375 2.03 -187.143295288086 7237.05029296875 2.39 -215.139175415039 48739.20703125 16.07 -233.149841308594 30125.052734375 9.93 - -RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 -XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 102.055374145508 86910.296875 28.65 @@ -4988,38 +2495,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 233.149139404297 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -101.071334838867 100605.4296875 17.83 -113.071434020996 4531.82373046875 0.8 -113.487442016602 3021.54858398438 0.54 -115.229232788086 2852.96069335938 0.51 -119.081916809082 2818.02465820312 0.5 -120.247566223145 3205.66284179688 0.57 -124.111930847168 11710.2001953125 2.07 -126.091361999512 6898.45703125 1.22 -126.127662658691 18839.728515625 3.34 -132.101913452148 564388 100 -133.886932373047 2731.486328125 0.48 -141.13835144043 4627.3662109375 0.82 -142.122482299805 56002.75 9.92 -143.11784362793 32530.818359375 5.76 -152.106948852539 3150.77368164062 0.56 -169.13362121582 50189.1640625 8.89 -172.096221923828 5551.4375 0.98 -187.143966674805 358919.5625 63.59 -196.911468505859 2813.21264648438 0.5 -215.139007568359 55979.66796875 9.92 -227.10466003418 2925.60131835938 0.52 -233.149459838867 93581.796875 16.58 -233.250183105469 2942.49877929688 0.52 - -RECORD_TITLE: MZ:233.1491 | RT:66.7 | grpid:214 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 233.149139404297 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 -XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071334838867 100605.4296875 17.83 @@ -5050,24 +2526,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 233.149337768555 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -101.071556091309 2493.814453125 7.69 -124.502639770508 2984.603515625 9.2 -128.410537719727 2174.90502929688 6.71 -132.102142333984 32436.919921875 100 -172.952499389648 2957.37841796875 9.12 -187.144561767578 15544.0390625 47.92 -215.140716552734 3567.82348632812 11 -233.149673461914 5084.97900390625 15.68 -253.858108520508 2743.083984375 8.46 - -RECORD_TITLE: MZ:233.1493 | RT:66.7 | grpid:214 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 233.149337768555 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 -XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 101.071556091309 2493.814453125 7.69 @@ -5084,24 +2543,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 233.149291992188 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -102.055397033691 51696.87890625 30.83 -108.190528869629 2962.69165039062 1.77 -119.28791809082 3011.89086914062 1.8 -120.065727233887 167691.296875 100 -130.049560546875 22072.8984375 13.16 -172.952362060547 7278.1767578125 4.34 -187.143920898438 4654.2177734375 2.78 -215.138793945312 25857.91796875 15.42 -233.14973449707 36328.3828125 21.66 - -RECORD_TITLE: MZ:233.1493 | RT:67.6 | grpid:214 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 233.149291992188 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 -XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 51696.87890625 30.83 @@ -5118,25 +2560,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -102.055374145508 93276.1875 32.65 -120.06575012207 285714.625 100 -130.050003051758 69039.71875 24.16 -132.102340698242 9135.7373046875 3.2 -142.122619628906 8058.5205078125 2.82 -187.143646240234 8425.7138671875 2.95 -206.64485168457 4463.98486328125 1.56 -210.353286743164 5293.15966796875 1.85 -215.139358520508 40721.81640625 14.25 -233.149688720703 38054.04296875 13.32 - -RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 -XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 102.055374145508 93276.1875 32.65 @@ -5154,38 +2578,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 233.149185180664 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -101.071342468262 97423.7578125 16.65 -102.055519104004 4149.83447265625 0.71 -102.568023681641 2694.57568359375 0.46 -113.071311950684 13492.287109375 2.31 -123.613304138184 3085.32690429688 0.53 -124.11213684082 16775.2578125 2.87 -126.09156036377 6146.685546875 1.05 -126.127891540527 14801.251953125 2.53 -128.544235229492 2777.36840820312 0.47 -130.086166381836 5045.4287109375 0.86 -132.101943969727 585150.625 100 -141.13883972168 4284.43359375 0.73 -142.122772216797 57117.609375 9.76 -143.118026733398 33974.69140625 5.81 -169.133560180664 55101.19921875 9.42 -172.096343994141 12080.26171875 2.06 -178.798309326172 3285.00073242188 0.56 -187.143997192383 385463.53125 65.87 -197.128372192383 3680.0439453125 0.63 -215.139099121094 49366.75 8.44 -226.9541015625 2955.89013671875 0.51 -233.149444580078 86856.4140625 14.84 -233.187530517578 3770.36254882812 0.64 - -RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 233.149185180664 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 -XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071342468262 97423.7578125 16.65 @@ -5216,22 +2609,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -125.827949523926 2453.33764648438 9.08 -132.101837158203 27032.3515625 100 -133.954803466797 2418.62817382812 8.95 -142.123184204102 2863.05541992188 10.59 -187.144226074219 16553.251953125 61.23 -233.150588989258 3492.63256835938 12.92 -233.190063476562 2942.85205078125 10.89 - -RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582 -AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 -XCMS groupid (grpid): 214 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 125.827949523926 2453.33764648438 9.08 @@ -5246,25 +2624,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 244.953887939453 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -104.992713928223 340494.65625 100 -134.018981933594 6148.11669921875 1.81 -162.950485229492 3323.24096679688 0.98 -164.879348754883 2862.37036132812 0.84 -171.35090637207 2969.00439453125 0.87 -186.895538330078 3287.81958007812 0.97 -186.911956787109 77847.96875 22.86 -186.995681762695 4629.24658203125 1.36 -204.922775268555 61411.63671875 18.04 -216.667694091797 2451.92456054688 0.72 - -RECORD_TITLE: MZ:244.9539 | RT:41 | grpid:234 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 244.953887939453 -AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 -XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 104.992713928223 340494.65625 100 @@ -5282,24 +2642,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136 XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -104.992698669434 416298.96875 100 -104.999923706055 7185.41552734375 1.73 -134.019241333008 22449.341796875 5.39 -146.019165039062 4753.09130859375 1.14 -162.95100402832 3315.03491210938 0.8 -183.394256591797 2706.86157226562 0.65 -186.912048339844 68123.859375 16.36 -186.99592590332 4615.99462890625 1.11 -204.922622680664 49536.19921875 11.9 - -RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086 -AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136 -XCMS groupid (grpid): 234 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.992698669434 416298.96875 100 @@ -5316,23 +2659,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -102.847290039062 7233.47998046875 0.33 -103.039291381836 12718.3603515625 0.58 -113.034873962402 2177657.75 100 -115.039009094238 51866.30859375 2.38 -127.821929931641 6439.4697265625 0.3 -133.049758911133 79959.2890625 3.67 -183.691345214844 6732.88623046875 0.31 -245.160766601562 16266.2109375 0.75 - -RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.847290039062 7233.47998046875 0.33 @@ -5348,24 +2675,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 245.076461791992 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -103.039436340332 8101.8408203125 0.42 -113.034912109375 1941275.5 100 -115.039443969727 48567.2734375 2.5 -133.049758911133 52039.21875 2.68 -137.333404541016 5343.7626953125 0.28 -149.172576904297 5415.865234375 0.28 -158.082015991211 5685.69775390625 0.29 -245.160354614258 20578.3828125 1.06 -269.657653808594 5373.13623046875 0.28 - -RECORD_TITLE: MZ:245.0765 | RT:83.6 | grpid:235 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 245.076461791992 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 -XCMS groupid (grpid): 235 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 103.039436340332 8101.8408203125 0.42 @@ -5382,54 +2692,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 246.14453125 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 39 -PK$PEAK: m/z int. rel.int. -100.075866699219 14307.3046875 1.48 -101.071304321289 77612.53125 8.03 -101.107765197754 13628.1044921875 1.41 -102.055305480957 13994.3603515625 1.45 -111.054954528809 3121.79370117188 0.32 -112.087295532227 36104.33984375 3.74 -116.070602416992 5924.2724609375 0.61 -117.102523803711 32440.0546875 3.36 -118.086433410645 58407.17578125 6.04 -129.102493286133 109578.2734375 11.34 -129.113220214844 14699.2412109375 1.52 -130.049942016602 930876.8125 96.3 -130.086334228516 158307.53125 16.38 -137.720031738281 2940.19921875 0.3 -138.091659545898 2857.93823242188 0.3 -138.102661132812 12444.765625 1.29 -147.076354980469 966629.375 100 -147.112716674805 187215.6875 19.37 -158.09211730957 3689.1044921875 0.38 -162.474563598633 2948.10424804688 0.3 -171.075454711914 5850.251953125 0.61 -172.887664794922 3349.94604492188 0.35 -173.957077026367 3202.59350585938 0.33 -175.118850708008 4633.72509765625 0.48 -175.700073242188 2696.47802734375 0.28 -182.128219604492 12645.0830078125 1.31 -183.112380981445 35901.765625 3.71 -184.344192504883 2776.12524414062 0.29 -194.080612182617 4284.95703125 0.44 -196.987716674805 2927.38989257812 0.3 -200.047790527344 22924.576171875 2.37 -211.107360839844 5091.181640625 0.53 -228.134506225586 30204.845703125 3.12 -228.170013427734 5492.08544921875 0.57 -229.117797851562 21251.548828125 2.2 -229.153762817383 7065.13134765625 0.73 -246.055068969727 24465.38671875 2.53 -246.142868041992 33020.84375 3.42 -246.180923461914 44765.84375 4.63 - -RECORD_TITLE: MZ:246.1445 | RT:56 | grpid:238 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 246.14453125 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 -XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 100.075866699219 14307.3046875 1.48 @@ -5476,55 +2739,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458 XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 40 -PK$PEAK: m/z int. rel.int. -100.076126098633 13507.232421875 1.34 -101.071449279785 79448.5546875 7.91 -101.10791015625 12414.9365234375 1.24 -102.055488586426 7000.93603515625 0.7 -105.111312866211 3550.4013671875 0.35 -111.055686950684 4715.681640625 0.47 -112.087326049805 31429.337890625 3.13 -116.071029663086 5825.57421875 0.58 -117.074378967285 4742.4384765625 0.47 -117.10237121582 36997.4921875 3.68 -118.086387634277 61979.0078125 6.17 -127.533218383789 3126.70092773438 0.31 -129.102493286133 119557.765625 11.9 -129.113388061523 17992.248046875 1.79 -130.049987792969 894460.25 89 -130.086349487305 163269.09375 16.25 -130.096298217773 5541.70068359375 0.55 -138.091659545898 4977.36181640625 0.5 -138.102569580078 10837.1796875 1.08 -144.558670043945 3019.34936523438 0.3 -147.076416015625 1005005 100 -147.112762451172 190010.625 18.91 -156.300552368164 3563.12890625 0.35 -158.09245300293 3216.63720703125 0.32 -171.076248168945 3413.69702148438 0.34 -177.550689697266 3003.36254882812 0.3 -183.11262512207 28672.052734375 2.85 -190.794464111328 3111.716796875 0.31 -194.081283569336 3054.80810546875 0.3 -200.048919677734 17289.095703125 1.72 -211.143585205078 4624.5439453125 0.46 -214.018432617188 2903.59130859375 0.29 -228.133575439453 33692.7421875 3.35 -229.118698120117 35895.65234375 3.57 -229.154357910156 6166.2578125 0.61 -246.05500793457 10908.7216796875 1.09 -246.14274597168 40747.77734375 4.05 -246.180313110352 44600.65625 4.44 -246.202621459961 5074.580078125 0.5 -262.875 3137.12841796875 0.31 - -RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367 -AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458 -XCMS groupid (grpid): 238 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 100.076126098633 13507.232421875 1.34 @@ -5572,45 +2787,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 247.128524780273 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 30 -PK$PEAK: m/z int. rel.int. -101.071533203125 4915.9921875 2.23 -102.055526733398 17999.03515625 8.16 -112.087356567383 18231.693359375 8.27 -113.090782165527 3811.66333007812 1.73 -118.086524963379 220550.984375 100 -129.103302001953 4632.9462890625 2.1 -130.050018310547 63388.43359375 28.74 -130.087036132812 11824.09375 5.36 -130.097747802734 67087.765625 30.42 -130.10612487793 9013.638671875 4.09 -130.88395690918 3057.10424804688 1.39 -131.053588867188 45934.31640625 20.83 -131.090026855469 14938.9189453125 6.77 -134.044509887695 25767.728515625 11.68 -138.091735839844 3246.8876953125 1.47 -146.360244750977 2722.07177734375 1.23 -147.076461791992 66293.1015625 30.06 -147.113372802734 7142.50048828125 3.24 -148.061431884766 6891.27197265625 3.12 -148.080047607422 61795.8515625 28.02 -148.116592407227 6220.20751953125 2.82 -160.0341796875 28294.21484375 12.83 -183.112808227539 76318.3125 34.6 -211.109375 4621.84033203125 2.1 -217.056274414062 12258.8408203125 5.56 -229.03205871582 3768.45849609375 1.71 -229.119094848633 17402.88671875 7.89 -247.04118347168 6746.8359375 3.06 -247.12890625 16844.4296875 7.64 -247.185424804688 4080.24975585938 1.85 - -RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 247.128524780273 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 101.071533203125 4915.9921875 2.23 @@ -5648,30 +2825,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 247.128555297852 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -109.101608276367 2677.603515625 10.74 -112.037132263184 24922.798828125 100 -126.405822753906 2260.37182617188 9.07 -134.507843017578 2369.63403320312 9.51 -150.067886352539 2649.77758789062 10.63 -154.145935058594 2689.52221679688 10.79 -157.004974365234 2465.52807617188 9.89 -160.048294067383 3230.96533203125 12.96 -193.122848510742 13635.9755859375 54.71 -198.204879760742 2759.31298828125 11.07 -205.472229003906 2472.44360351562 9.92 -232.068283081055 2996.47729492188 12.02 -249.095306396484 18998.556640625 76.23 -249.184753417969 6276.87939453125 25.19 -253.000381469727 2692.25341796875 10.8 - -RECORD_TITLE: MZ:247.1286 | RT:62.9 | grpid:241 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 247.128555297852 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 109.101608276367 2677.603515625 10.74 @@ -5694,48 +2848,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 247.128494262695 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 33 -PK$PEAK: m/z int. rel.int. -100.039733886719 12922.361328125 3 -110.016410827637 4399.591796875 1.02 -110.023979187012 105860 24.6 -110.096382141113 3855.55981445312 0.9 -113.107551574707 78384.8984375 18.22 -115.050552368164 45442.77734375 10.56 -124.03173828125 3966.55126953125 0.92 -124.039169311523 29841.650390625 6.94 -126.055000305176 5601.46630859375 1.3 -127.050636291504 3003.63354492188 0.7 -132.101943969727 430244.25 100 -133.060958862305 27673.70703125 6.43 -134.064041137695 14767.8623046875 3.43 -138.091583251953 23510.8125 5.46 -141.102172851562 262265.71875 60.96 -142.086166381836 4546.0771484375 1.06 -143.117477416992 4414.91357421875 1.03 -144.121887207031 4809.23046875 1.12 -155.117782592773 18610.294921875 4.33 -156.101867675781 53450.71484375 12.42 -159.058746337891 3053.46411132812 0.71 -166.08625793457 186577.9375 43.37 -169.097915649414 14180.6708984375 3.3 -174.839401245117 3326.54638671875 0.77 -183.112579345703 46416.62890625 10.79 -184.096862792969 39137.8671875 9.1 -187.107604980469 101419.1953125 23.57 -201.123260498047 272059.1875 63.23 -211.071578979492 4047.69848632812 0.94 -212.091552734375 80220.359375 18.65 -229.118896484375 12313.20703125 2.86 -247.129196166992 18728.529296875 4.35 -247.165390014648 5324.00341796875 1.24 - -RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 247.128494262695 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 100.039733886719 12922.361328125 3 @@ -5776,46 +2889,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 31 -PK$PEAK: m/z int. rel.int. -102.055419921875 13477.2587890625 6.38 -112.087196350098 21468.986328125 10.16 -118.086456298828 211227.515625 100 -129.102722167969 4764.44580078125 2.26 -130.049957275391 69090.96875 32.71 -130.086669921875 13241.359375 6.27 -130.097686767578 65608.203125 31.06 -130.106018066406 8941.12890625 4.23 -131.053649902344 63589.81640625 30.1 -131.089904785156 10938.1142578125 5.18 -134.044998168945 20733.888671875 9.82 -138.092834472656 2852.19946289062 1.35 -147.076293945312 64659.62109375 30.61 -147.113296508789 17257.7421875 8.17 -148.060928344727 14010.34765625 6.63 -148.080200195312 71281.28125 33.75 -148.11637878418 15297.1376953125 7.24 -155.117889404297 3927.92236328125 1.86 -155.703384399414 2784.28930664062 1.32 -160.034820556641 24992.818359375 11.83 -164.929946899414 3443.31860351562 1.63 -169.674926757812 3342.94409179688 1.58 -183.112823486328 73128.03125 34.62 -217.056488037109 13811.8203125 6.54 -229.03271484375 4092.55541992188 1.94 -229.118270874023 17113.9921875 8.1 -239.218215942383 3813.77709960938 1.81 -247.043273925781 11689.3798828125 5.53 -247.066665649414 4645.0556640625 2.2 -247.128723144531 19147.109375 9.06 -247.185501098633 4294.36669921875 2.03 - -RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641 -AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 -XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 13477.2587890625 6.38 @@ -5854,31 +2928,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 247.12841796875 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -109.10139465332 3096.30078125 17.6 -111.782005310059 2370.93627929688 13.48 -112.037254333496 16103.5498046875 91.54 -119.814743041992 2135.421875 12.14 -131.267974853516 2664.68774414062 15.15 -135.015426635742 2635.43310546875 14.98 -144.065002441406 2312.09887695312 13.14 -159.075958251953 2911.9580078125 16.55 -161.096008300781 6006.62109375 34.14 -176.302444458008 2841.53466796875 16.15 -178.059234619141 5622.9130859375 31.96 -193.122680664062 17592.4453125 100 -232.072952270508 2832.11767578125 16.1 -238.186141967773 2708.92797851562 15.4 -249.096389770508 13837.796875 78.66 -249.184692382812 3012.81860351562 17.13 - -RECORD_TITLE: MZ:247.1284 | RT:63.1 | grpid:241 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 247.12841796875 -AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 -XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 109.10139465332 3096.30078125 17.6 @@ -5902,49 +2952,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 247.128540039062 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 34 -PK$PEAK: m/z int. rel.int. -100.039810180664 16230.130859375 2.51 -100.129455566406 3088.31616210938 0.48 -109.224807739258 3134.384765625 0.48 -110.024040222168 172038.890625 26.57 -110.097229003906 3709.59545898438 0.57 -113.107681274414 139519.890625 21.54 -115.050537109375 42305.17578125 6.53 -115.075965881348 3120.34985351562 0.48 -124.039505004883 33093.234375 5.11 -124.112640380859 4744.0634765625 0.73 -127.050514221191 6785.62939453125 1.05 -132.102005004883 647576.625 100 -133.060791015625 20392.81640625 3.15 -134.064590454102 6011.63232421875 0.93 -138.091461181641 34649.21875 5.35 -141.10221862793 376578.21875 58.15 -142.086898803711 5985.953125 0.92 -155.117828369141 26456.58984375 4.09 -156.101928710938 77247.6171875 11.93 -157.060485839844 3439.94970703125 0.53 -159.059173583984 3302.8623046875 0.51 -166.08625793457 309187.65625 47.75 -169.097244262695 20175.3828125 3.12 -183.112716674805 75154.6640625 11.61 -184.09684753418 43417.96484375 6.7 -187.107696533203 151877.21875 23.45 -201.123336791992 386774.53125 59.73 -211.071746826172 4007.6142578125 0.62 -211.107727050781 3803.70727539062 0.59 -212.091644287109 137084.6875 21.17 -214.482971191406 3311.51025390625 0.51 -229.118530273438 14333.751953125 2.21 -247.128860473633 24032.13671875 3.71 -247.165985107422 4345.8564453125 0.67 - -RECORD_TITLE: MZ:247.1285 | RT:63.1 | grpid:241 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 247.128540039062 -AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 -XCMS groupid (grpid): 241 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.039810180664 16230.130859375 2.51 @@ -5986,42 +2994,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -100.417434692383 3012.53979492188 0.25 -110.071434020996 52747.71484375 4.38 -112.03719329834 1204596.875 100 -112.310897827148 3575.49780273438 0.3 -120.003074645996 4209.83837890625 0.35 -120.065299987793 4691.2216796875 0.39 -125.015129089355 3768.94604492188 0.31 -130.047882080078 4939.74560546875 0.41 -132.053253173828 159884.984375 13.27 -133.03694152832 28776.453125 2.39 -147.712509155273 3520.52807617188 0.29 -153.063125610352 8966.9013671875 0.74 -155.546905517578 4072.21923828125 0.34 -157.506332397461 3476.060546875 0.29 -160.048065185547 216563.09375 17.98 -173.02961730957 17807.7265625 1.48 -178.05859375 386586.875 32.09 -187.09553527832 13148.18359375 1.09 -191.040130615234 161698.859375 13.42 -191.058059692383 6976.28173828125 0.58 -191.076446533203 57719.375 4.79 -193.122222900391 8479.275390625 0.7 -201.073806762695 8188.94873046875 0.68 -203.09098815918 35861.9765625 2.98 -232.06901550293 202170.046875 16.78 -249.095581054688 864044.125 71.73 -256.981597900391 3960.87768554688 0.33 - -RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 -XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.417434692383 3012.53979492188 0.25 @@ -6056,39 +3029,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 249.095642089844 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 24 -PK$PEAK: m/z int. rel.int. -102.05534362793 5758.3828125 0.61 -110.071769714355 39500.23828125 4.2 -112.037246704102 940339.1875 100 -120.003524780273 6103.93701171875 0.65 -120.065902709961 10654.81640625 1.13 -130.049179077148 4996.4912109375 0.53 -132.053283691406 119280.65625 12.68 -133.037567138672 29320.185546875 3.12 -134.018768310547 11701.443359375 1.24 -153.063461303711 15509.638671875 1.65 -160.048049926758 171535.25 18.24 -173.029846191406 18237.09375 1.94 -177.075286865234 3303.73095703125 0.35 -178.058670043945 303257.25 32.25 -180.905288696289 3644.25463867188 0.39 -187.095825195312 6590.21435546875 0.7 -191.040252685547 270489.15625 28.77 -191.07649230957 83460.109375 8.88 -193.122436523438 4344.080078125 0.46 -196.547912597656 3137.29174804688 0.33 -201.074554443359 5955.5576171875 0.63 -203.089859008789 23535.162109375 2.5 -232.069076538086 151738.125 16.14 -249.095672607422 689680.875 73.34 - -RECORD_TITLE: MZ:249.0956 | RT:44.1 | grpid:246 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 249.095642089844 -AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 -XCMS groupid (grpid): 246 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 102.05534362793 5758.3828125 0.61 @@ -6120,25 +3061,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 253.151809692383 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -107.091743469238 2954.37670898438 3.89 -110.071716308594 33523.06640625 44.11 -120.081520080566 3132.15551757812 4.12 -140.067886352539 33707.0078125 44.36 -141.054458618164 2880.50244140625 3.79 -154.083801269531 21151.53515625 27.83 -156.076873779297 3850.58935546875 5.07 -200.121810913086 2855.59790039062 3.76 -235.118896484375 4956.2041015625 6.52 -253.152420043945 75993.6953125 100 - -RECORD_TITLE: MZ:253.1518 | RT:130.8 | grpid:254 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 253.151809692383 -AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 -XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 107.091743469238 2954.37670898438 3.89 @@ -6156,28 +3079,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -107.339874267578 2320.88403320312 2.8 -110.071655273438 38185.00390625 46.14 -115.528038024902 2485.31811523438 3 -124.155448913574 2436.33129882812 2.94 -140.068161010742 36911.69921875 44.6 -153.270446777344 2888.85546875 3.49 -154.083755493164 21753.724609375 26.29 -157.152938842773 2905.64404296875 3.51 -169.125030517578 2750.21606445312 3.32 -193.291427612305 2772.30908203125 3.35 -212.793746948242 3007.59448242188 3.63 -235.118835449219 4806.6279296875 5.81 -253.152038574219 82753.3125 100 - -RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438 -AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 -XCMS groupid (grpid): 254 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 107.339874267578 2320.88403320312 2.8 @@ -6198,41 +3100,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -101.07137298584 280288.875 6.67 -101.107879638672 14493.677734375 0.34 -102.055473327637 40350.5546875 0.96 -119.675964355469 7883.43505859375 0.19 -129.066162109375 13079.0908203125 0.31 -129.102386474609 294917.53125 7.02 -130.049942016602 3864012.5 91.96 -130.086303710938 464072.625 11.04 -131.117935180664 74113.953125 1.76 -143.117980957031 38161.6953125 0.91 -147.076354980469 4201919 100 -147.112686157227 565772.5625 13.46 -148.060821533203 6235.46240234375 0.15 -161.09228515625 27004.091796875 0.64 -166.086303710938 9206.0458984375 0.22 -171.07633972168 26625.2421875 0.63 -171.112579345703 10242.2236328125 0.24 -178.009323120117 6111.0908203125 0.15 -197.128372192383 6746.4931640625 0.16 -208.096313476562 9383.1396484375 0.22 -225.12287902832 9742.6796875 0.23 -242.149032592773 7226.04052734375 0.17 -242.186050415039 9920.556640625 0.24 -243.13330078125 58166.73828125 1.38 -260.160217285156 158789.859375 3.78 -260.195007324219 65784.90625 1.57 - -RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.07137298584 280288.875 6.67 @@ -6266,39 +3134,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.160003662109 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 24 -PK$PEAK: m/z int. rel.int. -101.07137298584 224546.640625 8.01 -102.055267333984 29658.279296875 1.06 -112.051231384277 7085.35498046875 0.25 -114.091888427734 8279.0263671875 0.3 -114.110542297363 7814.45751953125 0.28 -129.102462768555 87336.734375 3.12 -130.04997253418 2701107.5 96.37 -130.086471557617 139307.140625 4.97 -131.118087768555 131697.203125 4.7 -143.117721557617 124180.6640625 4.43 -147.076385498047 2802757.75 100 -147.112548828125 145469.890625 5.19 -158.389617919922 7773.4794921875 0.28 -171.076889038086 8325.7744140625 0.3 -181.200134277344 7045.78857421875 0.25 -194.947174072266 7624.8994140625 0.27 -208.095809936523 13188.5107421875 0.47 -215.139511108398 10435.6884765625 0.37 -225.123046875 10780.173828125 0.38 -226.107299804688 35852.796875 1.28 -231.508926391602 8413.22265625 0.3 -243.133453369141 64434.46875 2.3 -260.160186767578 128216.2578125 4.57 -260.197235107422 14137.32421875 0.5 - -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 260.160003662109 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 101.07137298584 224546.640625 8.01 @@ -6330,39 +3166,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 24 -PK$PEAK: m/z int. rel.int. -101.071243286133 21230.083984375 5.44 -102.055603027344 3450.02783203125 0.88 -115.086975097656 46859.32421875 12 -118.086524963379 23143.521484375 5.93 -118.568099975586 3152.3857421875 0.81 -129.066696166992 3741.62866210938 0.96 -129.102340698242 32777.5 8.4 -130.049942016602 377746.46875 96.75 -130.086547851562 31525.72265625 8.07 -131.118072509766 23066.568359375 5.91 -132.102325439453 10983.666015625 2.81 -143.081283569336 21082.5859375 5.4 -143.117904663086 89486.7578125 22.92 -146.471817016602 3306.50903320312 0.85 -147.076324462891 390431.5625 100 -147.112655639648 35579.2109375 9.11 -157.133560180664 55436.7109375 14.2 -171.112564086914 14304.3427734375 3.66 -185.127960205078 21172.015625 5.42 -189.123489379883 16197.6220703125 4.15 -197.128952026367 11657.0009765625 2.99 -243.133834838867 14146.515625 3.62 -260.159088134766 20881.486328125 5.35 -260.196716308594 5354.4638671875 1.37 - -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 101.071243286133 21230.083984375 5.44 @@ -6394,53 +3198,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 38 -PK$PEAK: m/z int. rel.int. -101.071380615234 133178.875 17.3 -101.107894897461 24495.18359375 3.18 -112.039588928223 4506.56640625 0.59 -112.076057434082 5004.548828125 0.65 -113.071029663086 5232.271484375 0.68 -115.086494445801 3500.18920898438 0.45 -126.05509185791 4907.42333984375 0.64 -128.082641601562 3512.9404296875 0.46 -129.056106567383 7475.19091796875 0.97 -129.065933227539 276732.9375 35.95 -129.102294921875 60504.08203125 7.86 -130.049957275391 26949.51171875 3.5 -130.08625793457 27750.23046875 3.61 -132.101928710938 370625.5625 48.15 -135.177505493164 3377.52880859375 0.44 -141.065948486328 8159.033203125 1.06 -143.11897277832 4787.7294921875 0.62 -147.076416015625 62682.89453125 8.14 -147.112609863281 38620.87890625 5.02 -152.106964111328 7154.951171875 0.93 -157.133438110352 79586.5703125 10.34 -169.133697509766 30159.82421875 3.92 -175.616348266602 3355.13818359375 0.44 -185.129165649414 23234.431640625 3.02 -185.142684936523 3643.89672851562 0.47 -196.144348144531 242406.390625 31.49 -197.128341674805 694670.625 90.26 -198.112731933594 15789.3916015625 2.05 -214.155380249023 12441.158203125 1.62 -224.791091918945 3053.37255859375 0.4 -225.123092651367 23662.498046875 3.07 -242.149688720703 769670.6875 100 -243.133697509766 162677.0625 21.14 -243.170104980469 35359.23046875 4.59 -257.604095458984 4091.0478515625 0.53 -260.1064453125 5038.6826171875 0.65 -260.196746826172 36750.984375 4.77 -284.158905029297 4032.54028320312 0.52 - -RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 101.071380615234 133178.875 17.3 @@ -6486,34 +3244,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -101.071250915527 18589.9921875 17.74 -101.107902526855 4691.70458984375 4.48 -117.731323242188 2677.47290039062 2.56 -129.065887451172 32269.685546875 30.8 -129.102020263672 27557.943359375 26.3 -130.049911499023 4742.4462890625 4.53 -130.086471557617 4892.33154296875 4.67 -132.101867675781 51591.41796875 49.25 -147.076293945312 33524.60546875 32 -147.112808227539 15120.2451171875 14.43 -157.133422851562 54931.6953125 52.43 -185.128509521484 17955.962890625 17.14 -196.144332885742 28074.05859375 26.8 -197.128387451172 91723.1875 87.55 -242.149826049805 104763.1953125 100 -243.134033203125 18298.615234375 17.47 -243.169830322266 12057.4189453125 11.51 -254.267532348633 3362.4521484375 3.21 -260.196075439453 14846.7978515625 14.17 - -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.071250915527 18589.9921875 17.74 @@ -6540,49 +3271,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.160095214844 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 34 -PK$PEAK: m/z int. rel.int. -101.07137298584 186066.078125 17.82 -101.107734680176 6916.6748046875 0.66 -111.05541229248 3971.5546875 0.38 -113.071220397949 23820.638671875 2.28 -120.375061035156 3358.67749023438 0.32 -126.055755615234 3003.1083984375 0.29 -129.066055297852 119070.0234375 11.41 -129.101837158203 23237.716796875 2.23 -129.405639648438 3114.65234375 0.3 -130.049850463867 14746.5341796875 1.41 -130.086563110352 4740.45068359375 0.45 -132.101959228516 758963.125 72.7 -141.065704345703 66827.3046875 6.4 -142.050109863281 6317.927734375 0.61 -147.06591796875 3365.11987304688 0.32 -147.075698852539 23133.81640625 2.22 -147.112731933594 15049.09375 1.44 -152.107147216797 19980.48828125 1.91 -155.081329345703 5665.822265625 0.54 -157.133239746094 31086.310546875 2.98 -185.128707885742 6831.24951171875 0.65 -196.126098632812 7020.875 0.67 -196.144393920898 224106.953125 21.47 -197.128387451172 661679.5 63.38 -198.112091064453 37769.45703125 3.62 -202.619400024414 3764.51123046875 0.36 -214.155349731445 6620.1611328125 0.63 -225.12321472168 45129.640625 4.32 -242.149719238281 1044009.75 100 -243.133697509766 283573.6875 27.16 -243.171524047852 14989.9306640625 1.44 -260.160430908203 7387.98095703125 0.71 -260.19677734375 15505.5068359375 1.49 -280.563995361328 3548.77075195312 0.34 - -RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 260.160095214844 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 101.07137298584 186066.078125 17.82 @@ -6624,42 +3313,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.16015625 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -101.07137298584 78079.046875 7.39 -101.108123779297 4978.68017578125 0.47 -102.055351257324 6781.66162109375 0.64 -108.04483795166 4930.67626953125 0.47 -123.25439453125 3607.03344726562 0.34 -126.055252075195 5807.98095703125 0.55 -129.102340698242 111243.2109375 10.52 -130.04997253418 997116.125 94.34 -130.086273193359 167884.03125 15.88 -131.118057250977 18706.990234375 1.77 -143.109237670898 2796.21264648438 0.26 -143.117858886719 111415.046875 10.54 -147.076400756836 1056949.875 100 -147.11279296875 217695.78125 20.6 -157.096557617188 5848.45654296875 0.55 -161.091979980469 67158.9140625 6.35 -171.076461791992 5268.70166015625 0.5 -171.112945556641 37266.875 3.53 -173.092041015625 7533.43994140625 0.71 -186.686386108398 3445.04028320312 0.33 -215.138916015625 3614.59008789062 0.34 -233.687118530273 3253.4853515625 0.31 -241.755889892578 3325.24536132812 0.31 -243.1328125 14557.9892578125 1.38 -243.371932983398 3638.29248046875 0.34 -260.160797119141 29067.166015625 2.75 -260.195587158203 24704.6015625 2.34 - -RECORD_TITLE: MZ:260.1602 | RT:64.6 | grpid:268 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 260.16015625 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 101.07137298584 78079.046875 7.39 @@ -6694,41 +3348,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -101.071365356445 273174.84375 5.97 -101.108093261719 12095.40625 0.26 -102.05549621582 42987.79296875 0.94 -114.091529846191 6941.03369140625 0.15 -129.102386474609 280601.75 6.14 -130.04997253418 4057672.25 88.73 -130.086303710938 442964.03125 9.69 -131.118087768555 118152.0234375 2.58 -143.117980957031 41353.57421875 0.9 -147.076416015625 4573041.5 100 -147.112731933594 538298.125 11.77 -152.067001342773 7151.61181640625 0.16 -161.092346191406 29531.5859375 0.65 -166.086578369141 11339.7890625 0.25 -171.076141357422 8045.1806640625 0.18 -171.112747192383 8939.115234375 0.2 -197.129119873047 15188.845703125 0.33 -208.096954345703 14873.140625 0.33 -225.121765136719 12162.9677734375 0.27 -225.160751342773 8003.52099609375 0.18 -226.107391357422 7962.37255859375 0.17 -242.185470581055 8664.158203125 0.19 -243.133361816406 71680.4296875 1.57 -249.004531860352 8383.3125 0.18 -260.160278320312 153376.6875 3.35 -260.196014404297 57948.74609375 1.27 - -RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.071365356445 273174.84375 5.97 @@ -6762,38 +3382,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -100.075759887695 4655.73388671875 0.33 -101.071403503418 99811.4140625 7 -102.055648803711 22510.1015625 1.58 -112.05061340332 7813.32373046875 0.55 -114.049842834473 4228.123046875 0.3 -115.087005615234 5314.89208984375 0.37 -117.218780517578 4574.49560546875 0.32 -126.055198669434 5737.7353515625 0.4 -129.102386474609 49068.80859375 3.44 -130.049987792969 1419006 99.57 -130.086410522461 64953.04296875 4.56 -131.117919921875 83925.2265625 5.89 -143.117950439453 174695.984375 12.26 -147.076400756836 1425149.125 100 -147.11279296875 69910.6953125 4.91 -171.076812744141 5204.146484375 0.37 -171.112518310547 22052.43359375 1.55 -189.122955322266 9138.876953125 0.64 -208.096389770508 18766.92578125 1.32 -226.106857299805 10009.373046875 0.7 -243.133804321289 43609.92578125 3.06 -260.160064697266 64525.95703125 4.53 -260.198547363281 14836.2451171875 1.04 - -RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 100.075759887695 4655.73388671875 0.33 @@ -6824,38 +3413,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -101.071304321289 23766.716796875 5.74 -115.086822509766 50466.89453125 12.19 -118.08674621582 22815.67578125 5.51 -129.067642211914 3240.80151367188 0.78 -129.102081298828 26455.953125 6.39 -130.049942016602 350858.28125 84.74 -130.086013793945 24525.548828125 5.92 -131.118103027344 15656.2802734375 3.78 -132.101745605469 5210.13525390625 1.26 -143.081634521484 15146.9599609375 3.66 -143.117736816406 102293.5859375 24.71 -147.076354980469 414016.6875 100 -147.112609863281 35867.48046875 8.66 -157.13346862793 70325.6953125 16.99 -171.112945556641 18013.8828125 4.35 -181.151321411133 2798.208984375 0.68 -185.128173828125 22186.44921875 5.36 -189.123397827148 14666.41015625 3.54 -197.128433227539 6525.52685546875 1.58 -242.148422241211 4731.291015625 1.14 -243.132232666016 5274.1142578125 1.27 -260.160064697266 14618.138671875 3.53 -260.19677734375 5998.279296875 1.45 - -RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071304321289 23766.716796875 5.74 @@ -6886,40 +3444,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -101.071464538574 61937.484375 13.05 -101.107734680176 20074.541015625 4.23 -129.065963745117 151079.796875 31.83 -129.102355957031 44955.78515625 9.47 -130.05029296875 16566.19921875 3.49 -130.086456298828 15828.408203125 3.34 -132.102005004883 199634.28125 42.07 -133.419723510742 2777.17724609375 0.59 -141.065948486328 4040.75415039062 0.85 -147.076400756836 36854.75 7.77 -147.112319946289 36430.6953125 7.68 -152.107162475586 5634.4580078125 1.19 -157.133514404297 51781.74609375 10.91 -169.133804321289 15625.53125 3.29 -176.835144042969 2922.1162109375 0.62 -183.653656005859 3135.40966796875 0.66 -185.129058837891 15618.130859375 3.29 -196.144287109375 145955.578125 30.75 -197.128387451172 402539.03125 84.82 -198.113662719727 5431.46435546875 1.14 -225.123336791992 13575.9990234375 2.86 -242.149765014648 474582.46875 100 -243.1337890625 92873.828125 19.57 -243.169296264648 28631.462890625 6.03 -260.1962890625 27617.501953125 5.82 - -RECORD_TITLE: MZ:260.16 | RT:64.6 | grpid:268 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071464538574 61937.484375 13.05 @@ -6952,36 +3477,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 260.159973144531 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -101.071571350098 19042.111328125 15.08 -101.107795715332 10821.4755859375 8.57 -113.813926696777 2932.15478515625 2.32 -129.066024780273 34543.13671875 27.36 -129.102310180664 22668.677734375 17.95 -130.050155639648 4975.9365234375 3.94 -130.086334228516 10617.220703125 8.41 -132.102096557617 53785.2109375 42.59 -147.076370239258 34652.6015625 27.44 -147.11247253418 20063.236328125 15.89 -157.133605957031 60700.27734375 48.07 -169.133392333984 3979.8818359375 3.15 -185.128845214844 21512.177734375 17.04 -196.144271850586 46914.84765625 37.15 -197.128356933594 115787.4375 91.7 -225.125122070312 2980.19384765625 2.36 -232.593536376953 3009.87670898438 2.38 -242.149765014648 126271.609375 100 -243.134399414062 21099.544921875 16.71 -243.170593261719 14233.880859375 11.27 -260.197143554688 17110.69921875 13.55 - -RECORD_TITLE: MZ:260.16 | RT:64.6 | grpid:268 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 260.159973144531 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 -XCMS groupid (grpid): 268 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.071571350098 19042.111328125 15.08 @@ -7010,29 +3506,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 263.196014404297 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -104.229377746582 2670.97973632812 20.32 -125.071014404297 2436.50610351562 18.53 -126.956985473633 2508.49682617188 19.08 -132.101974487305 4779.98095703125 36.36 -142.271881103516 2367.89501953125 18.01 -143.180847167969 2537.232421875 19.3 -143.889801025391 2502.43676757812 19.03 -144.065383911133 4720.419921875 35.91 -147.819519042969 3093.35034179688 23.53 -157.270568847656 2616.5419921875 19.9 -162.076217651367 4974.1162109375 37.84 -181.096832275391 4266.16552734375 32.45 -199.108200073242 13146.6943359375 100 -215.066757202148 2878.05126953125 21.89 - -RECORD_TITLE: MZ:263.196 | RT:74.3 | grpid:278 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 263.196014404297 -AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 -XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 104.229377746582 2670.97973632812 20.32 @@ -7054,27 +3528,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592 XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -102.054862976074 2515.89672851562 15.73 -107.425888061523 3018.11962890625 18.88 -115.45637512207 3103.68212890625 19.41 -125.070823669434 12441.646484375 77.81 -132.102188110352 11508.607421875 71.97 -144.065383911133 3684.8544921875 23.05 -153.460296630859 2812.95043945312 17.59 -162.076293945312 5988.267578125 37.45 -171.07600402832 5756.02001953125 36 -181.097198486328 4367.5654296875 27.31 -199.107574462891 15989.814453125 100 -263.089477539062 2743.9130859375 17.16 - -RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453 -AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592 -XCMS groupid (grpid): 278 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 15.73 @@ -7094,38 +3548,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -100.917625427246 6046.6025390625 8.42 -114.893188476562 23901.982421875 33.29 -120.00350189209 50695.48046875 70.6 -120.011451721191 4107.23486328125 5.72 -120.842704772949 2651.08349609375 3.69 -128.031997680664 10692.1181640625 14.89 -132.053787231445 2915.28295898438 4.06 -132.306900024414 2790.7412109375 3.89 -150.013809204102 3940.181640625 5.49 -159.014419555664 13139.130859375 18.3 -164.029174804688 12922.8828125 18 -168.126541137695 2528.20141601562 3.52 -177.024536132812 51960.16796875 72.36 -178.974594116211 3382.53393554688 4.71 -191.040161132812 40791.80078125 56.81 -191.076614379883 12475.3291015625 17.37 -203.040481567383 12859.3427734375 17.91 -207.014724731445 71808.90625 100 -207.033813476562 5442.322265625 7.58 -207.051803588867 15503.8115234375 21.59 -218.967727661133 12146.615234375 16.92 -221.051132202148 15837.3603515625 22.05 -265.072113037109 5118.56787109375 7.13 - -RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 -XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 100.917625427246 6046.6025390625 8.42 @@ -7156,35 +3579,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 265.069671630859 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. -100.917533874512 5757.15771484375 7.77 -114.893119812012 28334.666015625 38.23 -116.069046020508 2184.07983398438 2.95 -120.003402709961 52203.078125 70.44 -128.031951904297 2988.5576171875 4.03 -143.819931030273 2752.82299804688 3.71 -159.01416015625 9665.548828125 13.04 -164.029495239258 17030.798828125 22.98 -177.024795532227 50298.484375 67.87 -178.974868774414 5489.63671875 7.41 -191.040267944336 45181.4609375 60.96 -191.076950073242 13012.71484375 17.56 -203.040756225586 11923.9248046875 16.09 -205.05598449707 3205.2880859375 4.32 -207.014450073242 74113.671875 100 -207.034149169922 6027.6435546875 8.13 -207.051879882812 13559.623046875 18.3 -218.968139648438 6251.12109375 8.43 -221.050872802734 15376.314453125 20.75 -265.073425292969 5123.87353515625 6.91 - -RECORD_TITLE: MZ:265.0697 | RT:46.3 | grpid:282 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 265.069671630859 -AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 -XCMS groupid (grpid): 282 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 100.917533874512 5757.15771484375 7.77 @@ -7212,31 +3607,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -104.992698669434 3048620 100 -112.89591217041 40926.08984375 1.34 -123.003486633301 4431.7578125 0.15 -130.049285888672 3339.44555664062 0.11 -135.772277832031 3055.81420898438 0.1 -146.018997192383 27313.734375 0.9 -170.042434692383 11567.099609375 0.38 -176.162475585938 3204.0498046875 0.11 -176.406677246094 3311.90942382812 0.11 -176.992874145508 4265.4697265625 0.14 -186.912292480469 32750.466796875 1.07 -186.995330810547 97608.78125 3.2 -192.990859985352 3744.81689453125 0.12 -204.922805786133 30499.603515625 1 -269.039306640625 5043.013671875 0.17 -269.111785888672 15881.720703125 0.52 - -RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047 -AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 -XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 104.992698669434 3048620 100 @@ -7260,34 +3631,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 268.998291015625 AC$CHROMATOGRAPHY: RETENTION_TIME 42.5736636 XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -104.992706298828 1722148.25 100 -112.896064758301 66524.015625 3.86 -113.738670349121 3244.43115234375 0.19 -115.773323059082 2838.77758789062 0.16 -123.003311157227 3811.267578125 0.22 -146.019180297852 14343.2041015625 0.83 -148.2451171875 3183.01879882812 0.18 -154.949859619141 3207.18774414062 0.19 -170.042373657227 14541.6875 0.84 -176.992538452148 6518.30615234375 0.38 -186.91178894043 35832.26953125 2.08 -186.995223999023 44461.41796875 2.58 -192.99055480957 13631.8642578125 0.79 -204.922607421875 16718.0625 0.97 -252.058502197266 5009.93701171875 0.29 -269.085510253906 8565.349609375 0.5 -269.111450195312 15712.990234375 0.91 -273.454193115234 2715.39135742188 0.16 -276.519256591797 3091.81103515625 0.18 - -RECORD_TITLE: MZ:268.9983 | RT:42.6 | grpid:298 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 268.998291015625 -AC$CHROMATOGRAPHY: RETENTION_TIME 42.5736636 -XCMS groupid (grpid): 298 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 104.992706298828 1722148.25 100 @@ -7314,27 +3658,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 301 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -100.798370361328 2806.00366210938 6.63 -110.071617126465 42341.19921875 100 -111.075332641602 3045.94897460938 7.19 -156.077011108398 14964.3564453125 35.34 -158.032180786133 3290.30541992188 7.77 -163.617385864258 2439.03857421875 5.76 -169.657821655273 2572.78466796875 6.08 -198.061676025391 6039.43798828125 14.26 -219.839691162109 3130.17553710938 7.39 -253.066848754883 4060.8232421875 9.59 -253.091262817383 3481.53759765625 8.22 -271.077209472656 13609.072265625 32.14 - -RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 -XCMS groupid (grpid): 301 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 100.798370361328 2806.00366210938 6.63 @@ -7354,29 +3678,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 271.077239990234 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 XCMS groupid (grpid): 301 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -110.071556091309 39801.6875 100 -111.075408935547 2643.5830078125 6.64 -117.264106750488 3449.95263671875 8.67 -135.01220703125 2765.78369140625 6.95 -136.086898803711 2483.94384765625 6.24 -156.076965332031 16494.17578125 41.44 -173.054168701172 2505.51416015625 6.29 -198.06184387207 4598.93310546875 11.55 -225.099304199219 2903.80541992188 7.3 -227.087280273438 3164.86669921875 7.95 -253.068557739258 3641.54418945312 9.15 -253.093139648438 4878.31689453125 12.26 -254.050476074219 4631.060546875 11.64 -271.078033447266 15260.291015625 38.34 - -RECORD_TITLE: MZ:271.0772 | RT:43.3 | grpid:301 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 271.077239990234 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 -XCMS groupid (grpid): 301 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 110.071556091309 39801.6875 100 @@ -7398,47 +3700,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 32 -PK$PEAK: m/z int. rel.int. -100.07633972168 3624.96484375 0.64 -110.071624755859 6275.3115234375 1.11 -112.087265014648 175758.65625 30.99 -115.086738586426 20811.6875 3.67 -116.070915222168 304087.375 53.62 -125.071640014648 3976.06372070312 0.7 -128.070922851562 5499.0419921875 0.97 -130.097778320312 13411.0283203125 2.36 -138.055297851562 6954.76220703125 1.23 -140.081893920898 35304.9453125 6.22 -151.123229980469 12178.4716796875 2.15 -157.108322143555 67676.390625 11.93 -158.092529296875 76122.3046875 13.42 -168.990570068359 5556.48046875 0.98 -172.952041625977 5756.025390625 1.01 -172.985656738281 6526.55126953125 1.15 -175.118927001953 318458 56.15 -181.985992431641 17521.47265625 3.09 -192.113143920898 12812.8310546875 2.26 -194.129241943359 4256.27783203125 0.75 -195.113082885742 63606.453125 11.21 -196.081298828125 3017.048828125 0.53 -196.096252441406 22935.0234375 4.04 -199.995834350586 3417.10375976562 0.6 -212.139129638672 3249.7724609375 0.57 -213.123245239258 167619.078125 29.55 -213.143768310547 5725.1005859375 1.01 -237.134216308594 3826.31689453125 0.67 -238.11897277832 25840.982421875 4.56 -254.161376953125 56754.59765625 10.01 -255.14501953125 149334.96875 26.33 -272.171447753906 567159.9375 100 - -RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859 -AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 -XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 100.07633972168 3624.96484375 0.64 @@ -7478,49 +3740,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 34 -PK$PEAK: m/z int. rel.int. -100.076034545898 19949.189453125 2.17 -112.087242126465 329485.15625 35.8 -113.071655273438 4598.30322265625 0.5 -114.05598449707 3411.90991210938 0.37 -114.103385925293 3633.01293945312 0.39 -115.086898803711 33303.1328125 3.62 -116.070877075195 507324.21875 55.12 -127.050193786621 6445.1923828125 0.7 -128.070724487305 7702.47216796875 0.84 -130.097549438477 21197.5234375 2.3 -140.08171081543 49894.98046875 5.42 -141.258346557617 3243.73388671875 0.35 -144.065307617188 4190.72900390625 0.46 -151.123031616211 17538.5546875 1.91 -154.034561157227 3980.0673828125 0.43 -157.108322143555 116164.6953125 12.62 -158.092330932617 116809.53125 12.69 -167.118408203125 5790.71630859375 0.63 -173.092254638672 4668.1748046875 0.51 -175.118896484375 520665.75 56.57 -181.985855102539 15454.2802734375 1.68 -192.113082885742 19024.90625 2.07 -194.128997802734 29506.46875 3.21 -195.11296081543 112700.2421875 12.24 -196.09651184082 45396.34765625 4.93 -209.139068603516 5848.64697265625 0.64 -212.139724731445 4401.76123046875 0.48 -213.123275756836 305202.9375 33.16 -226.11799621582 8838.80078125 0.96 -237.13410949707 6041.72412109375 0.66 -238.117752075195 52792.4453125 5.74 -254.160827636719 98623.3671875 10.71 -255.14485168457 256106.625 27.82 -272.171356201172 920466.25 100 - -RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281 -AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 -XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.076034545898 19949.189453125 2.17 @@ -7562,49 +3782,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 272.171264648438 AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 34 -PK$PEAK: m/z int. rel.int. -100.076301574707 12496.2763671875 2.84 -110.071594238281 5312.72412109375 1.21 -112.087257385254 152846.46875 34.69 -115.086975097656 22548.0546875 5.12 -116.070877075195 247863.4375 56.26 -123.485488891602 3156.89135742188 0.72 -130.09765625 12298.248046875 2.79 -130.525375366211 2623.5224609375 0.6 -134.102203369141 2664.96557617188 0.6 -138.054794311523 6436.328125 1.46 -140.081756591797 30080.09765625 6.83 -151.123260498047 14185.83984375 3.22 -157.108459472656 57874.73046875 13.14 -158.092315673828 64098.03125 14.55 -168.10139465332 3220.1953125 0.73 -168.990631103516 13845.9501953125 3.14 -172.985427856445 7066.3515625 1.6 -175.118957519531 270028.03125 61.29 -176.587432861328 2728.27294921875 0.62 -181.986038208008 22713.583984375 5.16 -192.113357543945 5927.8525390625 1.35 -194.129089355469 5476.8466796875 1.24 -195.112716674805 56682.96875 12.87 -196.096603393555 16365.4228515625 3.71 -199.996536254883 4580.322265625 1.04 -213.123229980469 137082.34375 31.11 -213.143600463867 4656.78369140625 1.06 -223.013259887695 3245.58422851562 0.74 -226.118911743164 5308.62109375 1.2 -232.815322875977 2904.64306640625 0.66 -238.118347167969 22576.728515625 5.12 -254.160858154297 54065.60546875 12.27 -255.145080566406 131171.484375 29.77 -272.171447753906 440583.8125 100 - -RECORD_TITLE: MZ:272.1713 | RT:58.5 | grpid:303 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 272.171264648438 -AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901 -XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.076301574707 12496.2763671875 2.84 @@ -7646,50 +3824,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859 AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901 XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 35 -PK$PEAK: m/z int. rel.int. -100.076278686523 18250.01171875 2.04 -110.023941040039 4066.50732421875 0.45 -112.087242126465 324019.03125 36.24 -115.086524963379 41846.90234375 4.68 -116.07088470459 462302.96875 51.71 -125.071365356445 8344.171875 0.93 -127.05054473877 6366.69580078125 0.71 -128.070617675781 5714.35791015625 0.64 -129.674026489258 3974.34008789062 0.44 -130.050064086914 8027.97314453125 0.9 -130.097732543945 17174.51953125 1.92 -140.08171081543 40003.15625 4.47 -151.122909545898 17529.361328125 1.96 -157.108337402344 115884.90625 12.96 -158.092483520508 122361.421875 13.69 -167.118255615234 6129.56298828125 0.69 -175.118927001953 493274.59375 55.17 -181.986572265625 4157.38818359375 0.47 -182.080230712891 3442.48120117188 0.39 -185.103530883789 4269.2392578125 0.48 -192.112457275391 8776.1298828125 0.98 -194.128646850586 20466.5078125 2.29 -195.113037109375 99558.7109375 11.14 -196.096343994141 38243.72265625 4.28 -209.092132568359 3605.17626953125 0.4 -209.139144897461 4868.466796875 0.54 -212.139236450195 6368.39599609375 0.71 -213.123306274414 285096.875 31.89 -226.118835449219 9073.8974609375 1.01 -238.117828369141 50502.14453125 5.65 -254.160919189453 95590.828125 10.69 -255.11735534668 6694.04296875 0.75 -255.122634887695 4730.10205078125 0.53 -255.144790649414 253964.265625 28.41 -272.171417236328 894020.5625 100 - -RECORD_TITLE: MZ:272.1712 | RT:58.5 | grpid:303 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859 -AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901 -XCMS groupid (grpid): 303 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 100.076278686523 18250.01171875 2.04 @@ -7732,21 +3867,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -101.068878173828 3083.6005859375 1.26 -115.086715698242 3843.61743164062 1.57 -157.133575439453 244224.890625 100 -161.092071533203 185869.75 76.11 -161.105804443359 4702.1435546875 1.93 -185.128646850586 95068.3203125 38.93 - -RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531 -AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 -XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 101.068878173828 3083.6005859375 1.26 @@ -7760,28 +3881,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 274.175750732422 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -111.12141418457 2919.10546875 3.48 -118.139419555664 2762.68212890625 3.29 -152.241439819336 2889.55200195312 3.44 -157.133407592773 43877.9140625 52.24 -161.092407226562 20549.56640625 24.46 -171.149154663086 83996.7734375 100 -171.16291809082 5722.12744140625 6.81 -175.107849121094 28270.609375 33.66 -185.128463745117 11578.7451171875 13.78 -199.144088745117 10817.66796875 12.88 -203.91975402832 2890.12939453125 3.44 -213.804061889648 2904.75952148438 3.46 -293.943817138672 3003.84594726562 3.58 - -RECORD_TITLE: MZ:274.1758 | RT:93.5 | grpid:306 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 274.175750732422 -AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 -XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 111.12141418457 2919.10546875 3.48 @@ -7802,24 +3902,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 274.175689697266 AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -115.086883544922 4926.205078125 1.98 -134.339370727539 3014.974609375 1.21 -157.133544921875 248792.71875 100 -161.092025756836 181333.03125 72.89 -171.149322509766 4819.44921875 1.94 -185.128479003906 103656.1328125 41.66 -185.144317626953 3739.43701171875 1.5 -240.998413085938 3096.86401367188 1.24 -244.528472900391 3161.3740234375 1.27 - -RECORD_TITLE: MZ:274.1757 | RT:93.7 | grpid:306 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 274.175689697266 -AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046 -XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 115.086883544922 4926.205078125 1.98 @@ -7836,23 +3919,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 274.175811767578 AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046 XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -107.794586181641 2516.4248046875 3.03 -157.133987426758 35312.12890625 42.52 -161.092620849609 22569.705078125 27.18 -171.149185180664 83047.671875 100 -171.217880249023 2739.57739257812 3.3 -175.107727050781 28410.375 34.21 -185.129318237305 11420.4775390625 13.75 -199.144180297852 6829.45703125 8.22 - -RECORD_TITLE: MZ:274.1758 | RT:93.7 | grpid:306 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 274.175811767578 -AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046 -XCMS groupid (grpid): 306 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 107.794586181641 2516.4248046875 3.03 @@ -7868,26 +3935,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 277.102722167969 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -102.055252075195 19285.34375 57.12 -103.058700561523 11779.50390625 34.89 -121.485000610352 2537.43798828125 7.52 -130.049957275391 33762.67578125 100 -131.053573608398 31767.23828125 94.09 -135.140594482422 2774.06518554688 8.22 -142.942428588867 2860.3330078125 8.47 -148.060012817383 26213.484375 77.64 -149.06379699707 17484.365234375 51.79 -242.084671020508 14739.18359375 43.66 -260.095520019531 9966.8857421875 29.52 - -RECORD_TITLE: MZ:277.1027 | RT:34 | grpid:311 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 277.102722167969 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 -XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055252075195 19285.34375 57.12 @@ -7906,29 +3954,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 277.102691650391 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -101.117088317871 2863.08325195312 3.5 -102.055404663086 50160.4453125 61.35 -130.049987792969 81759.015625 100 -137.712448120117 2819.294921875 3.45 -145.24836730957 2623.4052734375 3.21 -148.060333251953 60141.9609375 73.56 -168.065719604492 10804.6103515625 13.22 -187.943496704102 2877.6943359375 3.52 -195.076248168945 5258.607421875 6.43 -214.070541381836 3659.35961914062 4.48 -241.082122802734 18428.041015625 22.54 -259.091766357422 11490.0615234375 14.05 -260.077758789062 3573.9892578125 4.37 -296.483093261719 2672.47143554688 3.27 - -RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 277.102691650391 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976 -XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 101.117088317871 2863.08325195312 3.5 @@ -7950,38 +3976,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976 XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -102.055404663086 72120.984375 65.76 -103.05867767334 48864.07421875 44.55 -111.366973876953 2833.31323242188 2.58 -130.050003051758 109676.109375 100 -131.05354309082 100056.453125 91.23 -148.060394287109 86676.734375 79.03 -149.064056396484 78624.0078125 71.69 -168.065765380859 5124.88134765625 4.67 -168.085021972656 3935.74194335938 3.59 -169.069152832031 19103.474609375 17.42 -171.077941894531 3176.71948242188 2.9 -196.0625 2881.5732421875 2.63 -196.079696655273 10778.5263671875 9.83 -197.063247680664 10964.5751953125 10 -200.51123046875 2897.78002929688 2.64 -214.089920043945 3769.673828125 3.44 -215.074676513672 16016.048828125 14.6 -216.662963867188 3348.08642578125 3.05 -242.08576965332 19153.349609375 17.46 -243.068954467773 3263.1953125 2.98 -260.096435546875 13470.7333984375 12.28 -261.079376220703 10932.662109375 9.97 -278.105987548828 5054.4541015625 4.61 - -RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976 -XCMS groupid (grpid): 311 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 102.055404663086 72120.984375 65.76 @@ -8012,42 +4007,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 XCMS groupid (grpid): 313 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -102.055374145508 99060.15625 12.22 -104.053268432617 810346.25 100 -105.037216186523 4860.92724609375 0.6 -105.119819641113 3536.46728515625 0.44 -121.028755187988 4230.94873046875 0.52 -122.060264587402 48331.40625 5.96 -130.049957275391 166260.296875 20.52 -130.059768676758 5725.16845703125 0.71 -131.016021728516 21972.888671875 2.71 -133.031845092773 643111.375 79.36 -136.075653076172 6655.1328125 0.82 -138.59294128418 3106.81518554688 0.38 -140.033798217773 4807.77783203125 0.59 -140.070190429688 5408.396484375 0.67 -142.049545288086 3321.40600585938 0.41 -147.306976318359 3170.48095703125 0.39 -149.023406982422 131090.984375 16.18 -150.058334350586 539588 66.59 -153.8173828125 2858.638671875 0.35 -167.081314086914 15029.8408203125 1.85 -168.065551757812 121723.78125 15.02 -170.062957763672 31012.787109375 3.83 -185.091812133789 4823.31982421875 0.6 -186.126800537109 3235.509765625 0.4 -216.06852722168 75573.1875 9.33 -262.074645996094 45437.76171875 5.61 -279.099304199219 7316.77685546875 0.9 - -RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766 -AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 -XCMS groupid (grpid): 313 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055374145508 99060.15625 12.22 @@ -8082,54 +4042,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 39 -PK$PEAK: m/z int. rel.int. -116.985786437988 33421.9296875 31 -120.081001281738 11129.6591796875 10.32 -123.669364929199 2818.08227539062 2.61 -124.297996520996 2718.25439453125 2.52 -134.996856689453 30773.3515625 28.54 -135.777297973633 2776.31372070312 2.58 -140.002090454102 4177.95703125 3.88 -149.023239135742 11645.5498046875 10.8 -150.026840209961 13410.5322265625 12.44 -153.0068359375 5393.45361328125 5 -158.012222290039 11300.4365234375 10.48 -165.993804931641 5124.900390625 4.75 -169.017227172852 4493.04736328125 4.17 -183.03303527832 6156.767578125 5.71 -183.074356079102 4537.5751953125 4.21 -184.004486083984 34825.13671875 32.3 -187.02799987793 13832.9482421875 12.83 -192.031799316406 21062.65234375 19.54 -194.048919677734 15237.623046875 14.13 -199.027694702148 2852.01000976562 2.65 -201.043640136719 6691.6064453125 6.21 -202.015228271484 6205.7841796875 5.76 -206.01252746582 5024.869140625 4.66 -207.019683837891 5718.814453125 5.3 -210.043426513672 21038.609375 19.51 -212.058792114258 23444.162109375 21.74 -216.12255859375 3983.77563476562 3.7 -224.022918701172 27374.416015625 25.39 -226.31071472168 2903.41137695312 2.69 -232.589385986328 3353.01708984375 3.11 -235.027587890625 11870.7802734375 11.01 -235.075180053711 4295.79638671875 3.98 -238.038330078125 64149.9453125 59.5 -242.033279418945 13365.6953125 12.4 -256.048919677734 107814.1484375 100 -257.906707763672 2842.23803710938 2.64 -261.055084228516 24014.6796875 22.27 -279.065277099609 18450.875 17.11 -280.126678466797 4697.37060546875 4.36 - -RECORD_TITLE: MZ:280.0488 | RT:70.5 | grpid:315 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 116.985786437988 33421.9296875 31 @@ -8176,70 +4089,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 55 -PK$PEAK: m/z int. rel.int. -116.986145019531 90175.0546875 39.39 -122.500762939453 2979.67431640625 1.3 -126.041282653809 2491.48876953125 1.09 -134.996520996094 69683.921875 30.44 -135.49528503418 2877.74267578125 1.26 -136.076446533203 2825.89599609375 1.23 -140.002105712891 17324.423828125 7.57 -149.023315429688 6188.7568359375 2.7 -150.026840209961 14024.232421875 6.13 -153.00715637207 5269.6083984375 2.3 -158.012557983398 26838.8359375 11.72 -165.993453979492 21357.70703125 9.33 -169.017684936523 22446.642578125 9.8 -176.023086547852 3675.767578125 1.61 -181.017181396484 10685.3251953125 4.67 -183.033020019531 17021.66015625 7.43 -183.073638916016 4145.4111328125 1.81 -184.004364013672 93690.78125 40.92 -187.028121948242 27162.12109375 11.86 -189.010116577148 3022.36352539062 1.32 -192.032958984375 60132.24609375 26.26 -194.048858642578 45500.17578125 19.87 -196.004333496094 4326.826171875 1.89 -197.012634277344 5415.9453125 2.37 -199.027328491211 3211.62231445312 1.4 -201.04377746582 27710.078125 12.1 -202.015289306641 23209.02734375 10.14 -206.01237487793 16058.1005859375 7.01 -207.020263671875 28911.111328125 12.63 -208.028656005859 6188.95556640625 2.7 -209.879653930664 2802.0390625 1.22 -210.043792724609 56488.05859375 24.67 -212.058700561523 40054.265625 17.49 -214.049499511719 3524.46118164062 1.54 -220.028350830078 27485.8828125 12.01 -224.023071289062 51054.2734375 22.3 -225.031646728516 4745.40576171875 2.07 -233.060745239258 14478.4443359375 6.32 -235.028106689453 23754.62109375 10.38 -235.074905395508 17054.966796875 7.45 -238.038360595703 160082.4375 69.92 -242.033233642578 39547.27734375 17.27 -247.039764404297 10463.0517578125 4.57 -252.053573608398 3761.64624023438 1.64 -253.038848876953 11243.70703125 4.91 -256.048950195312 228947.234375 100 -258.058746337891 2875.9072265625 1.26 -260.416839599609 3550.6279296875 1.55 -261.054290771484 76607.53125 33.46 -274.060211181641 10396.4326171875 4.54 -279.064910888672 59201.4765625 25.86 -279.905609130859 3107.13793945312 1.36 -280.049163818359 13564.6298828125 5.92 -280.126281738281 3274.9765625 1.43 -302.081359863281 12904.4560546875 5.64 - -RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 -XCMS groupid (grpid): 315 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 116.986145019531 90175.0546875 39.39 @@ -8302,23 +4152,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 281.152435302734 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -101.264610290527 2750.7802734375 0.33 -103.05460357666 25212.22265625 3.05 -120.081024169922 825684.1875 100 -134.044647216797 5622.82958984375 0.68 -143.130569458008 2861.20629882812 0.35 -157.364059448242 2556.23803710938 0.31 -196.631576538086 2650.54321289062 0.32 -239.329803466797 2676.6943359375 0.32 - -RECORD_TITLE: MZ:281.1524 | RT:75 | grpid:320 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 281.152435302734 -AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 -XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 101.264610290527 2750.7802734375 0.33 @@ -8334,25 +4168,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942 XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -103.054763793945 34028.828125 3.95 -119.951507568359 2629.16333007812 0.31 -120.081024169922 861520.9375 100 -134.045181274414 4133.95068359375 0.48 -150.797470092773 2805.65991210938 0.33 -153.656585693359 2774.79541015625 0.32 -153.720336914062 3543.21435546875 0.41 -189.584426879883 3025.72802734375 0.35 -221.813919067383 2534.84301757812 0.29 -267.996520996094 2868.07666015625 0.33 - -RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469 -AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942 -XCMS groupid (grpid): 320 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.054763793945 34028.828125 3.95 @@ -8370,29 +4186,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 285.082427978516 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -103.039367675781 34832.5 1.31 -110.035171508789 114180.3125 4.3 -110.071548461914 6402.4853515625 0.24 -115.039337158203 143172.0625 5.39 -115.047416687012 6747.39404296875 0.25 -116.07063293457 4897.9365234375 0.18 -128.045608520508 31904.515625 1.2 -133.0107421875 3597.33544921875 0.14 -133.049575805664 164647.703125 6.2 -136.014129638672 190198.140625 7.16 -142.105499267578 4813.17431640625 0.18 -153.040679931641 2656807.5 100 -154.024673461914 285199.78125 10.73 -154.037857055664 4174.63427734375 0.16 - -RECORD_TITLE: MZ:285.0824 | RT:83.4 | grpid:329 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 285.082427978516 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 103.039367675781 34832.5 1.31 @@ -8414,26 +4208,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 285.082458496094 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -103.039260864258 28734.193359375 1.33 -110.035217285156 91303.421875 4.22 -110.071723937988 13147.5751953125 0.61 -115.039222717285 115791.296875 5.35 -128.045837402344 25904.94140625 1.2 -133.049606323242 146196.078125 6.76 -136.014099121094 173105.734375 8 -141.1025390625 4594.5947265625 0.21 -153.040664672852 2162515.5 100 -154.024627685547 236670.3125 10.94 -154.037643432617 3128.84204101562 0.14 - -RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 285.082458496094 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 -XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.039260864258 28734.193359375 1.33 @@ -8452,29 +4227,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -102.877166748047 11391.2080078125 0.29 -103.039733886719 70818.046875 1.77 -108.379875183105 10036.453125 0.25 -110.035354614258 195952.484375 4.91 -115.039245605469 235067.4375 5.89 -128.045989990234 15684.4697265625 0.39 -133.049682617188 278702.75 6.98 -136.014266967773 390351.4375 9.78 -153.040725708008 3993260.75 100 -154.024703979492 390008.625 9.77 -169.74462890625 11478.4873046875 0.29 -276.099914550781 12241.7314453125 0.31 -283.922821044922 10031.16015625 0.25 -301.9716796875 10684.52734375 0.27 - -RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 -XCMS groupid (grpid): 329 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 102.877166748047 11391.2080078125 0.29 @@ -8496,27 +4249,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 332 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -111.116577148438 2635.97485351562 3.74 -113.805793762207 2529.7333984375 3.59 -127.086990356445 3527.62426757812 5 -160.03483581543 3110.06176757812 4.41 -176.903930664062 2737.58935546875 3.88 -194.251007080078 2985.20288085938 4.23 -200.040542602539 2946.06127929688 4.18 -214.034713745117 5480.310546875 7.77 -230.111846923828 3778.5263671875 5.36 -269.040222167969 2981.3544921875 4.23 -287.050201416016 70541.3828125 100 -304.021636962891 2973.06982421875 4.21 - -RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 -XCMS groupid (grpid): 332 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.116577148438 2635.97485351562 3.74 @@ -8536,32 +4269,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 XCMS groupid (grpid): 346 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -112.08748626709 146886.8125 0.82 -112.094039916992 21488.705078125 0.12 -113.071746826172 19570.8203125 0.11 -114.102615356445 20782.029296875 0.12 -115.087265014648 22572.4765625 0.13 -116.070877075195 1167010.625 6.51 -118.086471557617 17936758 100 -130.088272094727 18935.30078125 0.11 -130.097534179688 535976.9375 2.99 -157.108123779297 159862.4375 0.89 -158.092407226562 499801.9375 2.79 -173.093551635742 16882.005859375 0.09 -175.118896484375 6728599.5 37.51 -248.061279296875 26782.0078125 0.15 -287.312866210938 15858.4033203125 0.09 -303.088562011719 14864.9921875 0.08 -309.474395751953 14699.423828125 0.08 - -RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625 -AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 -XCMS groupid (grpid): 346 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.08748626709 146886.8125 0.82 @@ -8586,49 +4294,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 294.154174804688 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 34 -PK$PEAK: m/z int. rel.int. -100.039588928223 12116.9365234375 2.56 -100.112373352051 6914.2412109375 1.46 -110.096420288086 3424.94165039062 0.72 -110.853393554688 3369.05786132812 0.71 -112.039672851562 32027.3125 6.77 -116.107368469238 41405.6015625 8.75 -127.03923034668 60730.89453125 12.83 -128.107162475586 40561.765625 8.57 -132.092514038086 5388.255859375 1.14 -132.102005004883 103454.9296875 21.86 -138.055130004883 7344.48583984375 1.55 -140.10693359375 11811.27734375 2.5 -143.057556152344 38482.171875 8.13 -144.065277099609 4361.083984375 0.92 -144.101852416992 68717.4140625 14.52 -145.049713134766 5195.7734375 1.1 -152.107177734375 3686.92651367188 0.78 -156.06575012207 4761.87841796875 1.01 -161.068206787109 44467.93359375 9.4 -164.107070922852 20499.1796875 4.33 -168.101623535156 15432.5830078125 3.26 -170.117691040039 17919.076171875 3.79 -174.113311767578 5293.681640625 1.12 -182.11735534668 6294.22216796875 1.33 -194.117630004883 5075.8837890625 1.07 -196.058380126953 3165.51000976562 0.67 -210.112579345703 24667.384765625 5.21 -212.128082275391 115336.734375 24.38 -230.138565063477 473169.375 100 -240.122009277344 3350.65454101562 0.71 -248.149124145508 63486.26171875 13.42 -258.133422851562 269774.625 57.01 -276.144012451172 289220.21875 61.12 -283.004730224609 3476.09790039062 0.73 - -RECORD_TITLE: MZ:294.1542 | RT:92.7 | grpid:350 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 294.154174804688 -AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 -XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.039588928223 12116.9365234375 2.56 @@ -8670,64 +4336,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 294.154296875 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 49 -PK$PEAK: m/z int. rel.int. -100.039855957031 11945.4833984375 2.27 -100.11254119873 3537.12866210938 0.67 -101.024070739746 3956.35595703125 0.75 -103.039573669434 2966.87817382812 0.56 -109.028465270996 5073.76904296875 0.96 -110.060562133789 12437.3388671875 2.36 -110.097053527832 4487.48828125 0.85 -111.044372558594 17267.955078125 3.28 -111.381683349609 3390.00854492188 0.64 -112.039657592773 63292.5859375 12.01 -112.559852600098 3083.8427734375 0.59 -114.055534362793 7010.8505859375 1.33 -125.04761505127 3223.23876953125 0.61 -126.055030822754 7347.9443359375 1.39 -126.091453552246 4696.2109375 0.89 -127.039024353027 94030.3828125 17.84 -127.134880065918 3145.29052734375 0.6 -128.107070922852 68264.796875 12.95 -132.101989746094 179045.65625 33.98 -138.054534912109 13677.5537109375 2.6 -140.106857299805 13554.361328125 2.57 -143.057662963867 73734.296875 13.99 -144.102035522461 66228.953125 12.57 -145.049575805664 21716.580078125 4.12 -152.107208251953 5472.5517578125 1.04 -156.065551757812 18423.76953125 3.5 -158.119232177734 3554.89721679688 0.67 -161.068344116211 90903.25 17.25 -164.106948852539 18641.60546875 3.54 -166.049179077148 4754.61181640625 0.9 -166.122314453125 7161.84716796875 1.36 -168.101852416992 19549.287109375 3.71 -169.073394775391 4109.31298828125 0.78 -170.117279052734 17377.267578125 3.3 -174.112106323242 3960.05908203125 0.75 -182.117858886719 6982.83203125 1.33 -184.059997558594 6152.68310546875 1.17 -194.117279052734 18366.19921875 3.49 -202.070388793945 6409.5205078125 1.22 -210.112426757812 56363.68359375 10.7 -212.127944946289 157259.921875 29.84 -217.009780883789 3030.94580078125 0.58 -220.081756591797 25174.337890625 4.78 -221.114456176758 3178.37231445312 0.6 -230.138610839844 526945.9375 100 -248.148956298828 50961.2109375 9.67 -258.133422851562 429868.0625 81.58 -263.925018310547 2871.33056640625 0.54 -276.143981933594 370881.4375 70.38 - -RECORD_TITLE: MZ:294.1543 | RT:92.7 | grpid:350 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 294.154296875 -AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 -XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 100.039855957031 11945.4833984375 2.27 @@ -8784,32 +4393,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -112.03931427002 4738.89697265625 8.46 -127.039451599121 6637.46044921875 11.85 -128.106857299805 4131.669921875 7.38 -132.102157592773 16244.3935546875 29 -143.057373046875 4329.37890625 7.73 -144.101577758789 4709.18310546875 8.41 -156.065139770508 3411.55810546875 6.09 -161.068740844727 3975.96484375 7.1 -195.074645996094 6018.2216796875 10.74 -210.112716674805 4323.24609375 7.72 -212.128311157227 14840.1083984375 26.49 -230.138580322266 55673.28515625 99.39 -248.148101806641 5323.71923828125 9.5 -258.134094238281 56012.828125 100 -276.144348144531 39232.16796875 70.04 -294.142822265625 3321.01489257812 5.93 -301.394378662109 2792.884765625 4.99 - -RECORD_TITLE: MZ:294.1543 | RT:92.7 | grpid:350 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422 -AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 -XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.03931427002 4738.89697265625 8.46 @@ -8834,32 +4418,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 294.144256591797 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -101.071441650391 34816.140625 3.33 -102.055137634277 4712.90234375 0.45 -103.054664611816 28540.345703125 2.73 -105.877639770508 3483.6708984375 0.33 -118.829322814941 2945.64819335938 0.28 -120.081039428711 1047091.5625 100 -130.050003051758 433653.25 41.42 -131.049209594727 25237.34765625 2.41 -132.102310180664 2949.71630859375 0.28 -147.076416015625 379692.59375 36.26 -165.101943969727 35044.9296875 3.35 -186.090667724609 3819.80444335938 0.36 -209.704132080078 2813.90551757812 0.27 -242.080108642578 3713.76049804688 0.35 -260.091583251953 6231.1533203125 0.6 -277.118194580078 13311.5361328125 1.27 -294.144134521484 15787.435546875 1.51 - -RECORD_TITLE: MZ:294.1443 | RT:127 | grpid:350 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 294.144256591797 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 -XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.071441650391 34816.140625 3.33 @@ -8884,49 +4443,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 294.154235839844 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 34 -PK$PEAK: m/z int. rel.int. -100.039581298828 6100.62353515625 1.43 -100.112480163574 6374.77783203125 1.5 -103.039588928223 3076.25048828125 0.72 -109.442352294922 3162.3955078125 0.74 -110.096412658691 5111.01220703125 1.2 -112.039413452148 31784.515625 7.46 -115.986106872559 2768.38891601562 0.65 -116.107551574707 32657.869140625 7.67 -124.038887023926 3240.6171875 0.76 -127.039138793945 61893.71484375 14.53 -128.107269287109 42391.6171875 9.95 -132.102035522461 104086 24.44 -138.054885864258 5146.638671875 1.21 -140.106323242188 5272.39208984375 1.24 -142.452301025391 2796.87426757812 0.66 -143.057632446289 31923.705078125 7.5 -144.066101074219 4150.6162109375 0.97 -144.101867675781 65890.5859375 15.47 -145.049545288086 5817.22314453125 1.37 -161.068267822266 47137.53125 11.07 -164.106918334961 18073.5703125 4.24 -168.101837158203 6165.30078125 1.45 -170.117248535156 7225.15380859375 1.7 -182.117706298828 5637.47509765625 1.32 -194.117568969727 5011.36083984375 1.18 -202.351867675781 2861.6162109375 0.67 -210.11311340332 30784.28515625 7.23 -210.129669189453 3687.68139648438 0.87 -212.128311157227 111181.453125 26.11 -230.138687133789 425898.21875 100 -235.040023803711 3332.52368164062 0.78 -248.149322509766 52210.234375 12.26 -258.133483886719 255259.734375 59.93 -276.143981933594 275148.625 64.6 - -RECORD_TITLE: MZ:294.1542 | RT:92.9 | grpid:350 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 294.154235839844 -AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 -XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.039581298828 6100.62353515625 1.43 @@ -8968,61 +4485,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 46 -PK$PEAK: m/z int. rel.int. -100.039398193359 6943.6611328125 1.37 -100.112838745117 3517.724609375 0.69 -108.044715881348 5075.48486328125 1 -109.028762817383 3518.97973632812 0.69 -110.060173034668 5335.84228515625 1.05 -111.044456481934 7202.50927734375 1.42 -112.039627075195 69982.8828125 13.77 -114.054962158203 7522.70703125 1.48 -115.038757324219 3757.9150390625 0.74 -116.107208251953 5378.05078125 1.06 -118.049652099609 3018.99682617188 0.59 -122.060455322266 4224.17333984375 0.83 -125.048110961914 3349.43823242188 0.66 -126.054931640625 6800.45947265625 1.34 -126.091926574707 2745.97192382812 0.54 -127.039161682129 68500.3046875 13.48 -128.107284545898 68840.234375 13.55 -132.101989746094 188093.140625 37.02 -138.054840087891 17720.330078125 3.49 -138.091400146484 3979.52783203125 0.78 -140.107070922852 13942.1748046875 2.74 -143.057708740234 73909.4765625 14.55 -144.101989746094 65417.16796875 12.88 -145.049468994141 14035.1279296875 2.76 -152.106552124023 6772.66015625 1.33 -156.065856933594 23545.328125 4.63 -161.068115234375 80188.5546875 15.78 -163.074829101562 3530.64184570312 0.69 -164.107452392578 33111.4296875 6.52 -166.049087524414 5023.00244140625 0.99 -166.122802734375 5457.59716796875 1.07 -168.102172851562 22264.28515625 4.38 -170.117309570312 23073.28125 4.54 -174.076141357422 5431.16455078125 1.07 -174.112564086914 5989.57080078125 1.18 -182.117980957031 15173.0595703125 2.99 -184.060440063477 6674.87646484375 1.31 -194.117584228516 16448.00390625 3.24 -202.071670532227 4120.669921875 0.81 -210.112442016602 43590.50390625 8.58 -212.128082275391 145393.953125 28.62 -220.082168579102 22131.724609375 4.36 -230.138656616211 508058.0625 100 -248.149200439453 51917.765625 10.22 -258.133483886719 443114.375 87.22 -276.143981933594 392024.59375 77.16 - -RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422 -AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 -XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 100.039398193359 6943.6611328125 1.37 @@ -9076,35 +4539,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 294.154327392578 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. -112.039344787598 5124.46142578125 7.47 -122.517807006836 3088.34252929688 4.5 -127.0390625 6232.49560546875 9.08 -128.106292724609 3349.68432617188 4.88 -132.102005004883 17221.03125 25.09 -133.426742553711 2583.19848632812 3.76 -144.101837158203 4300.341796875 6.26 -156.06510925293 2784.90234375 4.06 -161.068069458008 11421.27734375 16.64 -165.475692749023 2766.2021484375 4.03 -195.074188232422 4445.84375 6.48 -210.114395141602 3170.66162109375 4.62 -212.128158569336 17339.98828125 25.26 -230.138610839844 68642.265625 100 -248.149459838867 5197.986328125 7.57 -258.133483886719 52082.61328125 75.88 -268.423004150391 3287.80078125 4.79 -276.143981933594 43785.77734375 63.79 -294.142303466797 5570.93115234375 8.12 -308.502807617188 3742.28930664062 5.45 - -RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 294.154327392578 -AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 -XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 112.039344787598 5124.46142578125 7.47 @@ -9132,31 +4567,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 294.144195556641 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454 XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -101.071395874023 30196.458984375 3.01 -103.05460357666 36452.20703125 3.64 -115.028816223145 2923.4765625 0.29 -120.081039428711 1002720.9375 100 -130.050003051758 433036.09375 43.19 -131.048980712891 21612.560546875 2.16 -147.076400756836 370422.4375 36.94 -148.075744628906 3277.36889648438 0.33 -165.102447509766 32359.7734375 3.23 -236.737213134766 3216.35913085938 0.32 -239.283920288086 3512.80200195312 0.35 -242.080612182617 4410.763671875 0.44 -259.107482910156 2916.66284179688 0.29 -260.092193603516 4195.158203125 0.42 -277.117889404297 16811.05078125 1.68 -294.143859863281 18521.876953125 1.85 - -RECORD_TITLE: MZ:294.1442 | RT:127.2 | grpid:350 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 294.144195556641 -AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454 -XCMS groupid (grpid): 350 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 101.071395874023 30196.458984375 3.01 @@ -9180,29 +4591,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 295.128387451172 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 14 -PK$PEAK: m/z int. rel.int. -102.055305480957 141662.953125 1.78 -103.047660827637 9096.5048828125 0.11 -103.054672241211 264597.71875 3.33 -120.08097076416 7940314 100 -130.049926757812 186572.046875 2.35 -131.049392700195 38053.90234375 0.48 -138.368667602539 5218.921875 0.07 -148.060348510742 534400.8125 6.73 -186.091201782227 6964.56787109375 0.09 -249.122787475586 20288.796875 0.26 -260.092071533203 5487.70556640625 0.07 -277.120513916016 6250.375 0.08 -288.727630615234 5923.0712890625 0.07 -295.12841796875 60264.61328125 0.76 - -RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 295.128387451172 -AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 -XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 102.055305480957 141662.953125 1.78 @@ -9224,27 +4613,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203 XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -102.055358886719 142350.5625 1.73 -103.047714233398 7654.904296875 0.09 -103.054664611816 271591.96875 3.3 -120.080993652344 8218329 100 -130.049957275391 210526.734375 2.56 -131.049209594727 34446.6640625 0.42 -148.060363769531 533971.5625 6.5 -148.891082763672 5547.021484375 0.07 -177.852951049805 5688.75244140625 0.07 -249.123413085938 14290.17578125 0.17 -256.870849609375 6559.6240234375 0.08 -295.129028320312 57312.61328125 0.7 - -RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016 -AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203 -XCMS groupid (grpid): 353 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.055358886719 142350.5625 1.73 @@ -9264,43 +4633,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 28 -PK$PEAK: m/z int. rel.int. -104.107414245605 113404.828125 96.9 -115.257781982422 2642.28344726562 2.26 -118.906105041504 2871.60009765625 2.45 -120.003547668457 6084.94970703125 5.2 -123.053253173828 3333.92529296875 2.85 -124.03678894043 3061.91870117188 2.62 -130.049224853516 2935.35913085938 2.51 -134.018844604492 117029.3671875 100 -151.047866821289 28315.765625 24.2 -151.084808349609 5592.81689453125 4.78 -152.031631469727 37479.58203125 32.03 -164.930252075195 31731.31640625 27.11 -169.058502197266 35980.2578125 30.74 -169.094802856445 6438.44775390625 5.5 -169.885345458984 2605.5 2.23 -170.042297363281 3210.34887695312 2.74 -178.946014404297 3806.83520507812 3.25 -180.001739501953 3170.61328125 2.71 -180.903701782227 14680.2548828125 12.54 -191.078903198242 3137.82885742188 2.68 -229.981872558594 2980.67016601562 2.55 -238.989120483398 22953.4921875 19.61 -253.079711914062 4649.15576171875 3.97 -263.061492919922 3608.7255859375 3.08 -280.090270996094 10559.1611328125 9.02 -281.073272705078 3693.57568359375 3.16 -298.067657470703 6471.38916015625 5.53 -298.096527099609 23370.763671875 19.97 - -RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016 -AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 -XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 104.107414245605 113404.828125 96.9 @@ -9336,32 +4669,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 296.065551757812 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -104.107582092285 12656.6298828125 16.59 -110.071670532227 76296.015625 100 -128.03190612793 11512.23828125 15.09 -133.762710571289 3047.94458007812 3.99 -136.075790405273 21574.76171875 28.28 -136.085235595703 3742.28735351562 4.9 -137.079330444336 24230.166015625 31.76 -156.077331542969 11290.4443359375 14.8 -170.32341003418 2779.20581054688 3.64 -177.031875610352 2798.62231445312 3.67 -181.108383178711 12241.56640625 16.04 -196.959823608398 2773.84155273438 3.64 -209.103637695312 5807.6396484375 7.61 -211.106033325195 3517.22680664062 4.61 -274.146240234375 3613.0380859375 4.74 -280.127960205078 4497.24267578125 5.89 -298.135314941406 24276.166015625 31.82 - -RECORD_TITLE: MZ:296.0656 | RT:42.4 | grpid:354 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 296.065551757812 -AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 -XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 104.107582092285 12656.6298828125 16.59 @@ -9386,40 +4694,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -102.501098632812 2634.53149414062 2.76 -104.107406616211 78233.4765625 82 -104.779418945312 2619.09838867188 2.75 -120.003631591797 12038.4755859375 12.62 -123.053741455078 3649.71142578125 3.83 -124.959274291992 3187.64526367188 3.34 -134.018905639648 95404.9453125 100 -151.04768371582 45033.75 47.2 -151.083587646484 11767.1416015625 12.33 -152.031875610352 34158.91796875 35.8 -164.930053710938 26157.40234375 27.42 -168.170883178711 2864.22802734375 3 -169.058334350586 41951.765625 43.97 -169.094284057617 5771.51220703125 6.05 -180.001739501953 3173.91796875 3.33 -180.904067993164 15171.927734375 15.9 -233.934051513672 3479.39086914062 3.65 -235.103302001953 3239.46142578125 3.4 -238.991271972656 14557.9658203125 15.26 -253.078491210938 6074.93798828125 6.37 -280.08935546875 5121.08447265625 5.37 -281.074127197266 13575.4345703125 14.23 -298.067443847656 8395.75 8.8 -298.100677490234 33910.890625 35.54 -298.133453369141 5547.06982421875 5.81 - -RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 -XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.501098632812 2634.53149414062 2.76 @@ -9452,27 +4727,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 296.065582275391 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -103.752471923828 3372.3203125 1.13 -104.107315063477 3889.2138671875 1.31 -105.110206604004 4535.83447265625 1.52 -110.07152557373 26736.4453125 8.97 -116.04727935791 24896.80078125 8.35 -119.049240112305 42550.78515625 14.28 -121.065811157227 4205.6630859375 1.41 -136.075759887695 298005.65625 100 -160.036758422852 33066.51953125 11.1 -197.080413818359 3280.55688476562 1.1 -229.070083618164 5290.5830078125 1.78 -297.119445800781 5748.119140625 1.93 - -RECORD_TITLE: MZ:296.0656 | RT:43.3 | grpid:354 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 296.065582275391 -AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 -XCMS groupid (grpid): 354 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.752471923828 3372.3203125 1.13 @@ -9492,27 +4747,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 302.170684814453 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -111.092300415039 3345.74462890625 0.99 -114.091567993164 2964.439453125 0.88 -116.070907592773 338258.5 100 -159.112579345703 52160.83984375 15.42 -161.510787963867 2920.07788085938 0.86 -167.082427978516 3902.92211914062 1.15 -171.076644897461 5985.89404296875 1.77 -185.092422485352 12815.69921875 3.79 -187.107772827148 19796.359375 5.85 -203.102493286133 107000.6796875 31.63 -213.087478637695 12012.677734375 3.55 -269.900512695312 3120.37036132812 0.92 - -RECORD_TITLE: MZ:302.1707 | RT:88.9 | grpid:369 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 302.170684814453 -AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 -XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.092300415039 3345.74462890625 0.99 @@ -9532,30 +4767,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 302.170715332031 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -111.091789245605 4032.9169921875 1.2 -116.070877075195 335223.84375 100 -144.715606689453 2890.23486328125 0.86 -146.728607177734 3216.869140625 0.96 -157.096328735352 2906.3671875 0.87 -159.112747192383 53204.73046875 15.87 -167.081085205078 4721.88037109375 1.41 -185.092727661133 6107.53857421875 1.82 -185.409088134766 2896.890625 0.86 -187.107727050781 18806.53515625 5.61 -188.189697265625 3081.72094726562 0.92 -189.086227416992 25625.54296875 7.64 -203.102386474609 84135.125 25.1 -213.08723449707 7243.43408203125 2.16 -284.158935546875 3037.86303710938 0.91 - -RECORD_TITLE: MZ:302.1707 | RT:88.9 | grpid:369 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 302.170715332031 -AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 -XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 111.091789245605 4032.9169921875 1.2 @@ -9578,26 +4790,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -111.537490844727 2589.2255859375 0.65 -116.070930480957 399363.4375 100 -120.955596923828 2879.787109375 0.72 -128.070510864258 3172.29931640625 0.79 -159.112930297852 57991.0546875 14.52 -167.08186340332 4477.3642578125 1.12 -171.076034545898 2725.41967773438 0.68 -185.092102050781 5634.4248046875 1.41 -187.108093261719 27319.478515625 6.84 -203.102722167969 98053.7265625 24.55 -213.085845947266 4722.02392578125 1.18 - -RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719 -AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666 -XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 111.537490844727 2589.2255859375 0.65 @@ -9616,30 +4809,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 302.170745849609 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666 XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -106.602005004883 2616.6298828125 1.08 -107.888076782227 2649.7861328125 1.09 -116.070938110352 242279.421875 100 -123.994163513184 2919.2646484375 1.2 -144.969955444336 3509.31982421875 1.45 -159.112731933594 39509.015625 16.31 -163.092956542969 2640.06762695312 1.09 -167.081405639648 2648.91552734375 1.09 -185.092712402344 10590.4658203125 4.37 -187.108139038086 16131.1796875 6.66 -189.086410522461 20154.86328125 8.32 -203.102783203125 69475.5 28.68 -207.951904296875 2900.83618164062 1.2 -213.087280273438 3746.56909179688 1.55 -218.32536315918 3366.72143554688 1.39 - -RECORD_TITLE: MZ:302.1707 | RT:89.1 | grpid:369 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 302.170745849609 -AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666 -XCMS groupid (grpid): 369 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 106.602005004883 2616.6298828125 1.08 @@ -9662,60 +4832,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 303.165832519531 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 45 -PK$PEAK: m/z int. rel.int. -101.071495056152 17276.505859375 15.08 -102.055053710938 4332.97802734375 3.78 -110.024024963379 81759.390625 71.36 -113.107894897461 2976.39038085938 2.6 -124.039588928223 5228.74755859375 4.56 -127.050140380859 4493.58642578125 3.92 -129.066146850586 4715.2890625 4.12 -129.102722167969 12039.0185546875 10.51 -130.050018310547 114568.8828125 100 -131.045211791992 20917.966796875 18.26 -131.117706298828 5351.33544921875 4.67 -138.018890380859 4971.95068359375 4.34 -138.091522216797 13621.6669921875 11.89 -141.065841674805 13160.8203125 11.49 -141.102478027344 16366.97265625 14.29 -145.05989074707 3522.09521484375 3.07 -147.07633972168 64195.5078125 56.03 -152.03401184082 4655.56005859375 4.06 -152.071136474609 4296.41552734375 3.75 -155.04541015625 3915.62890625 3.42 -155.117568969727 3497.94213867188 3.05 -156.029052734375 95058.7421875 82.97 -156.040878295898 5310.615234375 4.64 -157.097412109375 6664.33056640625 5.82 -158.092910766602 2864.17456054688 2.5 -169.061050415039 6040.8154296875 5.27 -170.044723510742 59939.75 52.32 -172.071823120117 14756.267578125 12.88 -173.055633544922 94156.171875 82.18 -180.238861083984 3058.84375 2.67 -182.129089355469 4343.21923828125 3.79 -183.112991333008 38053.1640625 33.21 -186.087554931641 6614.74169921875 5.77 -187.071060180664 55252.01171875 48.23 -190.082153320312 77407.0625 67.56 -198.078338623047 3355.89111328125 2.93 -199.10774230957 6823.1240234375 5.96 -200.139297485352 6599.74755859375 5.76 -204.097793579102 66165.609375 57.75 -211.108001708984 16332.0712890625 14.26 -224.081451416016 4773.82568359375 4.17 -228.134613037109 17541.95703125 15.31 -241.117919921875 5677.2734375 4.96 -258.145751953125 11240.6552734375 9.81 -261.076507568359 6831.46142578125 5.96 - -RECORD_TITLE: MZ:303.1658 | RT:61.4 | grpid:373 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 303.165832519531 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 -XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 101.071495056152 17276.505859375 15.08 @@ -9768,58 +4885,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 303.165802001953 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 43 -PK$PEAK: m/z int. rel.int. -101.071464538574 18367.666015625 14.33 -110.024108886719 13310.111328125 10.38 -113.071151733398 16702.12890625 13.03 -113.161529541016 2648.88256835938 2.07 -115.050575256348 5107.8056640625 3.98 -116.071304321289 2816.13061523438 2.2 -118.086700439453 33100.30078125 25.82 -124.039344787598 21477.953125 16.76 -124.075965881348 7333.05419921875 5.72 -127.086776733398 54203.52734375 42.29 -129.102584838867 12142.318359375 9.47 -133.023803710938 3002.11206054688 2.34 -138.091400146484 15838.521484375 12.36 -140.08203125 14969.40234375 11.68 -141.056686401367 3076.06030273438 2.4 -141.065719604492 26157.06640625 20.41 -141.102096557617 53816.90234375 41.98 -143.1181640625 3417.8017578125 2.67 -152.070373535156 20424.6953125 15.93 -153.474487304688 2844.90942382812 2.22 -155.118179321289 11238.673828125 8.77 -158.092330932617 34016.0859375 26.54 -168.076934814453 19587.78515625 15.28 -169.060928344727 6712.3115234375 5.24 -169.097106933594 42549.7109375 33.19 -171.112716674805 4113.38818359375 3.21 -175.108016967773 13872.77734375 10.82 -182.129089355469 78670.0703125 61.37 -183.113021850586 117829.09375 91.92 -186.087295532227 12032.458984375 9.39 -186.123550415039 128183.890625 100 -189.123977661133 6138.59228515625 4.79 -199.107192993164 13898.8974609375 10.84 -200.139785766602 15480.9384765625 12.08 -210.124496459961 7106.892578125 5.54 -211.108840942383 13279.701171875 10.36 -214.119567871094 4215.654296875 3.29 -223.107803344727 20013.376953125 15.61 -227.10319519043 5454.65087890625 4.26 -249.111709594727 3236.0263671875 2.52 -269.112640380859 21471.349609375 16.75 -285.155151367188 33509.90625 26.14 -293.368133544922 3520.171875 2.75 - -RECORD_TITLE: MZ:303.1658 | RT:61.4 | grpid:373 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 303.165802001953 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 -XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 101.071464538574 18367.666015625 14.33 @@ -9870,7 +4936,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 110.024101257324 4604.99267578125 1.29 @@ -9898,69 +4964,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. -110.024101257324 4604.99267578125 1.29 -110.07202911377 3307.8427734375 0.92 -116.034477233887 19055.865234375 5.32 -127.050285339355 7118.84375 1.99 -133.060852050781 331211.375 92.43 -142.062789916992 14160.0458984375 3.95 -143.117950439453 358323.28125 100 -155.044998168945 6660.64794921875 1.86 -156.026748657227 133477.0625 37.25 -171.11262512207 34712.3984375 9.69 -188.06819152832 29936.05859375 8.35 -204.06315612793 17424.74609375 4.86 -223.108306884766 5881.2578125 1.64 -233.237411499023 3240.14697265625 0.9 -240.134765625 3662.93994140625 1.02 -246.145904541016 3731.08740234375 1.04 -266.815307617188 3664.97534179688 1.02 -300.143127441406 3281.59790039062 0.92 -303.095092773438 61232.3671875 17.09 -303.130859375 14230.2265625 3.97 - -RECORD_TITLE: MZ:303.0948 | RT:105.5 | grpid:373 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234 -AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046 -XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -110.023574829102 11016.3857421875 2.99 -110.071388244629 3747.73095703125 1.02 -116.03441619873 21938.626953125 5.96 -118.376136779785 2806.47827148438 0.76 -123.772552490234 2964.31640625 0.8 -127.050338745117 7293.83837890625 1.98 -133.060852050781 290731.1875 78.92 -142.062759399414 12910.2421875 3.5 -143.117919921875 368379.6875 100 -144.076751708984 4025.7939453125 1.09 -155.045227050781 18109.939453125 4.92 -156.026641845703 114185.203125 31 -171.113159179688 19947.521484375 5.41 -172.071929931641 5298.69873046875 1.44 -188.068435668945 35821.4296875 9.72 -189.123565673828 3595.55395507812 0.98 -204.063095092773 19359.33203125 5.26 -208.456588745117 3086.19995117188 0.84 -223.107849121094 15110.73828125 4.1 -223.662109375 3248.54150390625 0.88 -224.804077148438 2972.18481445312 0.81 -227.103210449219 3639.86059570312 0.99 -240.131469726562 3783.43115234375 1.03 -246.144180297852 3886.61254882812 1.06 -303.094879150391 68342.453125 18.55 -303.131011962891 13898.3095703125 3.77 - -RECORD_TITLE: MZ:303.0948 | RT:105.5 | grpid:373 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234 -AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046 -XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 110.023574829102 11016.3857421875 2.99 @@ -9994,34 +4998,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 303.0947265625 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. -110.023948669434 15201.4501953125 6.73 -116.03434753418 13027.6708984375 5.77 -121.198669433594 2637.90063476562 1.17 -127.050224304199 13173.5556640625 5.83 -132.101989746094 6252.3115234375 2.77 -133.060836791992 186786 82.67 -142.062683105469 11634.7998046875 5.15 -143.117935180664 225949.796875 100 -155.044845581055 11967.857421875 5.3 -156.026672363281 111025.0234375 49.14 -171.112991333008 21383.33984375 9.46 -172.072387695312 5797.5126953125 2.57 -188.06803894043 34639.9375 15.33 -204.063125610352 12687.8671875 5.62 -223.106781005859 11206.4306640625 4.96 -240.134368896484 3921.88525390625 1.74 -259.108093261719 2812.29614257812 1.24 -303.094757080078 60774.92578125 26.9 -303.131896972656 13393.4365234375 5.93 - -RECORD_TITLE: MZ:303.0947 | RT:105.5 | grpid:373 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 303.0947265625 -AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046 -XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 110.023948669434 15201.4501953125 6.73 @@ -10048,56 +5025,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 41 -PK$PEAK: m/z int. rel.int. -101.071395874023 18300.72265625 14.83 -110.023971557617 88799.8046875 71.98 -110.071678161621 4078.85327148438 3.31 -113.108039855957 4713.57666015625 3.82 -124.075775146484 4389.90283203125 3.56 -127.050109863281 4293.4560546875 3.48 -129.065963745117 4180.9111328125 3.39 -129.102508544922 11941.1533203125 9.68 -130.049957275391 123366.5 100 -131.045059204102 29113.298828125 23.6 -131.118392944336 12747.1845703125 10.33 -138.091598510742 18277.814453125 14.82 -141.065948486328 7267.92138671875 5.89 -141.102569580078 16653.923828125 13.5 -147.076400756836 62051.40625 50.3 -152.033843994141 5171.01904296875 4.19 -152.070327758789 4126.0048828125 3.34 -155.045593261719 5225.84326171875 4.24 -155.118270874023 7250.77001953125 5.88 -156.029037475586 113651.671875 92.13 -157.097305297852 11774.015625 9.54 -169.060745239258 11740.919921875 9.52 -169.234603881836 2946.80346679688 2.39 -170.044723510742 57504.55078125 46.61 -172.071853637695 12358.83984375 10.02 -173.055679321289 109214.0390625 88.53 -182.128372192383 23088.28125 18.72 -183.112823486328 70923.25 57.49 -186.08821105957 6221.98974609375 5.04 -187.071319580078 66795.359375 54.14 -190.082260131836 98184.53125 79.59 -199.106979370117 6042.24609375 4.9 -200.140121459961 12713.0029296875 10.31 -204.097839355469 68957.71875 55.9 -211.107452392578 22775.44140625 18.46 -224.080169677734 4738.3037109375 3.84 -226.79020690918 3202.00537109375 2.6 -228.13493347168 14781.4248046875 11.98 -258.145233154297 13773.197265625 11.16 -261.076416015625 4368.72607421875 3.54 -285.155242919922 5692.4150390625 4.61 - -RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688 -AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 -XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071395874023 18300.72265625 14.83 @@ -10146,37 +5074,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 303.094757080078 AC$CHROMATOGRAPHY: RETENTION_TIME 106.573314 XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. -110.02392578125 14553.478515625 4.57 -115.762519836426 2732.40161132812 0.86 -116.034400939941 20459.330078125 6.43 -127.050415039062 5022.32373046875 1.58 -132.102035522461 5747.68408203125 1.81 -133.060852050781 271875.46875 85.43 -138.820343017578 2906.92578125 0.91 -142.062805175781 16348.48046875 5.14 -143.117935180664 318253.21875 100 -144.076812744141 3063.89331054688 0.96 -155.044738769531 12208.62109375 3.84 -156.026809692383 101227.3671875 31.81 -171.113189697266 26646.55859375 8.37 -172.071548461914 5300.23779296875 1.67 -188.068145751953 38924.30078125 12.23 -189.422637939453 3221.42138671875 1.01 -204.063247680664 21563.57421875 6.78 -223.10791015625 17075.767578125 5.37 -240.133682250977 5821.06689453125 1.83 -303.095336914062 63165.71484375 19.85 -303.131256103516 14183.5498046875 4.46 -305.864379882812 3475.26684570312 1.09 - -RECORD_TITLE: MZ:303.0948 | RT:106.6 | grpid:373 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 303.094757080078 -AC$CHROMATOGRAPHY: RETENTION_TIME 106.573314 -XCMS groupid (grpid): 373 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 110.02392578125 14553.478515625 4.57 @@ -10206,42 +5104,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -102.055488586426 3576.6201171875 2.29 -106.050354003906 46062.7578125 29.46 -114.09162902832 24265.951171875 15.52 -116.034889221191 3464.34204101562 2.22 -116.070938110352 47780.54296875 30.56 -118.086624145508 18764.42578125 12 -120.065841674805 5843.3857421875 3.74 -125.10701751709 6236.45361328125 3.99 -143.081573486328 16498.578125 10.55 -145.061111450195 4047.91162109375 2.59 -155.11897277832 3734.548828125 2.39 -157.060852050781 18543.07421875 11.86 -159.112808227539 156353.765625 100 -161.092071533203 46908.3671875 30 -173.128387451172 70398.625 45.03 -175.071090698242 33748.87890625 21.58 -183.11262512207 4677.25048828125 2.99 -187.107650756836 12120.2392578125 7.75 -189.086807250977 20967.38671875 13.41 -193.081909179688 63796.453125 40.8 -201.123672485352 34563.19140625 22.11 -205.117584228516 26845.326171875 17.17 -208.270767211914 3350.55541992188 2.14 -255.378860473633 3034.83129882812 1.94 -276.966583251953 3468.1474609375 2.22 -304.058044433594 3342.54663085938 2.14 -304.39501953125 3399.11840820312 2.17 - -RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 -XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055488586426 3576.6201171875 2.29 @@ -10276,40 +5139,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158 XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -106.050323486328 74894.4453125 61.29 -112.64949798584 2889.20166015625 2.36 -116.070846557617 37102.015625 30.36 -118.086418151855 6624.6845703125 5.42 -125.107727050781 4460.64892578125 3.65 -143.081680297852 16651.744140625 13.63 -155.118011474609 5382.689453125 4.41 -157.061019897461 29957.42578125 24.52 -159.113739013672 3697.47241210938 3.03 -161.092239379883 22938.021484375 18.77 -166.177749633789 2888.244140625 2.36 -171.077407836914 4816.36328125 3.94 -173.128509521484 108080.40625 88.45 -175.071166992188 53143.015625 43.49 -183.112609863281 5233.77685546875 4.28 -189.08740234375 17957.861328125 14.7 -193.082046508789 122190.5546875 100 -198.921890258789 3008.00170898438 2.46 -201.122833251953 43605.234375 35.69 -202.244415283203 3381.41357421875 2.77 -205.118576049805 14258.4404296875 11.67 -207.097396850586 3845.00024414062 3.15 -219.135238647461 3163.32836914062 2.59 -270.143188476562 3606.33642578125 2.95 -309.902038574219 3108.3212890625 2.54 - -RECORD_TITLE: MZ:306.1654 | RT:60.8 | grpid:379 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158 -XCMS groupid (grpid): 379 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 106.050323486328 74894.4453125 61.29 @@ -10342,24 +5172,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -133.049545288086 5159.76806640625 0.38 -155.031463623047 6253.12939453125 0.46 -156.391296386719 3223.2578125 0.24 -174.132141113281 6437.02978515625 0.47 -175.02262878418 1363466.75 100 -193.032424926758 3446.2578125 0.25 -193.298492431641 2871.95751953125 0.21 -216.04899597168 22096.67578125 1.62 -307.064575195312 124718.9375 9.15 - -RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 133.049545288086 5159.76806640625 0.38 @@ -10376,25 +5189,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -118.766929626465 2792.95947265625 0.22 -133.049179077148 4814.24609375 0.39 -155.032363891602 3902.88134765625 0.31 -173.128509521484 4659.6298828125 0.37 -174.131713867188 16377.5361328125 1.32 -175.022659301758 1243427.75 100 -194.809097290039 2825.58129882812 0.23 -216.04899597168 16765.642578125 1.35 -294.689575195312 3187.49096679688 0.26 -307.065185546875 100591.7265625 8.09 - -RECORD_TITLE: MZ:307.0644 | RT:84.4 | grpid:381 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 -XCMS groupid (grpid): 381 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 118.766929626465 2792.95947265625 0.22 @@ -10412,45 +5207,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 30 -PK$PEAK: m/z int. rel.int. -101.071449279785 48478.1953125 3.65 -102.055252075195 7670.65087890625 0.58 -107.049453735352 45553.19921875 3.43 -118.064765930176 5521.37060546875 0.42 -119.049392700195 170980.6875 12.88 -129.102386474609 19331.947265625 1.46 -130.049987792969 634170.25 47.77 -130.086410522461 27528.513671875 2.07 -136.075744628906 1327431.125 100 -142.047698974609 4177.8212890625 0.31 -147.044296264648 79662.3125 6 -147.076385498047 580076.5625 43.7 -147.112426757812 29871.99609375 2.25 -164.070419311523 6033.85009765625 0.45 -165.054351806641 4315.41455078125 0.33 -171.076309204102 4954.19189453125 0.37 -181.097259521484 39991.01171875 3.01 -182.080657958984 3655.09594726562 0.28 -195.074569702148 17532.904296875 1.32 -202.086074829102 6956.16845703125 0.52 -208.992401123047 3394.27856445312 0.26 -213.083847045898 15632.0244140625 1.18 -248.093536376953 5122.92138671875 0.39 -258.075561523438 4643.25 0.35 -266.110534667969 46120.03125 3.47 -274.932250976562 3154.478515625 0.24 -276.086181640625 35498.7421875 2.67 -293.112335205078 16164.1708984375 1.22 -310.14013671875 39121.29296875 2.95 -310.173400878906 6785.9521484375 0.51 - -RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 101.071449279785 48478.1953125 3.65 @@ -10488,26 +5245,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172 AC$CHROMATOGRAPHY: RETENTION_TIME 99.89805 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -110.155097961426 2676.5810546875 0.85 -112.037208557129 93422.6875 29.64 -128.505966186523 2817.84057617188 0.89 -136.075531005859 6109.5654296875 1.94 -140.068084716797 6223.75146484375 1.97 -150.052597045898 58786.20703125 18.65 -211.104736328125 10040.5458984375 3.19 -221.125839233398 5832.0478515625 1.85 -239.136581420898 117392.2734375 37.25 -304.273651123047 2863.95190429688 0.91 -310.173461914062 315141.34375 100 - -RECORD_TITLE: MZ:310.1733 | RT:99.9 | grpid:390 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172 -AC$CHROMATOGRAPHY: RETENTION_TIME 99.89805 -XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 110.155097961426 2676.5810546875 0.85 @@ -10526,35 +5264,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172 AC$CHROMATOGRAPHY: RETENTION_TIME 100.10529 XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. -112.037353515625 76872.484375 23.39 -122.226097106934 2590.57788085938 0.79 -136.075698852539 2975.9716796875 0.91 -140.068496704102 13813.8818359375 4.2 -150.052734375 64153.66796875 19.52 -150.443908691406 2979.03173828125 0.91 -152.053649902344 6134.9091796875 1.87 -161.502365112305 2828.345703125 0.86 -211.104782104492 17736.466796875 5.4 -221.125762939453 5041.767578125 1.53 -231.580581665039 2973.04028320312 0.9 -234.454711914062 2736.16625976562 0.83 -239.136474609375 120187.484375 36.57 -241.37614440918 3378.51806640625 1.03 -245.100341796875 3069.955078125 0.93 -250.42936706543 2767.24926757812 0.84 -283.275482177734 3348.0849609375 1.02 -292.165405273438 3616.77392578125 1.1 -310.173583984375 328608.09375 100 -332.187194824219 2774.29077148438 0.84 - -RECORD_TITLE: MZ:310.1733 | RT:100.1 | grpid:390 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172 -AC$CHROMATOGRAPHY: RETENTION_TIME 100.10529 -XCMS groupid (grpid): 390 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 112.037353515625 76872.484375 23.39 @@ -10582,37 +5292,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 311.123199462891 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. -102.055458068848 76959.8515625 11.06 -107.049293518066 17190.248046875 2.47 -119.049499511719 59540.203125 8.55 -123.044303894043 60334.95703125 8.67 -125.070899963379 4262.61376953125 0.61 -130.049652099609 4640.02734375 0.67 -136.075744628906 696038.6875 100 -147.044006347656 43090.68359375 6.19 -148.060165405273 5060.16064453125 0.73 -148.084915161133 2965.43701171875 0.43 -153.065856933594 15198.3740234375 2.18 -159.057067871094 2885.26391601562 0.41 -165.054641723633 211866.109375 30.44 -182.081207275391 288312.28125 41.42 -192.803115844727 2815.35791015625 0.4 -202.085876464844 40063.30078125 5.76 -247.107452392578 215120.8125 30.91 -261.415008544922 3475.93676757812 0.5 -293.112396240234 32461.78125 4.66 -294.107330322266 3196.60620117188 0.46 -297.643768310547 3068.45141601562 0.44 -311.13720703125 3376.45483398438 0.49 - -RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 311.123199462891 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 -XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055458068848 76959.8515625 11.06 @@ -10642,47 +5322,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 32 -PK$PEAK: m/z int. rel.int. -102.055267333984 25959.181640625 1.56 -103.05436706543 7600.23388671875 0.46 -107.049491882324 6836.66650390625 0.41 -109.065208435059 5418.91796875 0.33 -119.049354553223 371885.4375 22.41 -120.052780151367 7634.90185546875 0.46 -121.065139770508 9486.77734375 0.57 -123.044273376465 666841.75 40.19 -130.049957275391 285675.53125 17.22 -131.053817749023 35711.140625 2.15 -136.075714111328 1659194.25 100 -137.061065673828 4383.38623046875 0.26 -137.079177856445 113667.5234375 6.85 -147.043991088867 318522.1875 19.2 -147.076293945312 62146.0859375 3.75 -148.047470092773 6516.5263671875 0.39 -148.080047607422 35857.18359375 2.16 -151.880661010742 4251.25390625 0.26 -165.054595947266 1321395.125 79.64 -166.294631958008 4826.2314453125 0.29 -182.081146240234 536583.5625 32.34 -202.086196899414 256501.421875 15.46 -202.100662231445 5722.71240234375 0.34 -208.105499267578 5755.10595703125 0.35 -212.064331054688 61784.80859375 3.72 -248.091522216797 136433.484375 8.22 -248.334350585938 4942.72265625 0.3 -250.001190185547 4457.26806640625 0.27 -275.164428710938 4258.0537109375 0.26 -290.621398925781 4374.6171875 0.26 -294.096374511719 93190.0859375 5.62 -311.131652832031 58676.25390625 3.54 - -RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 -XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 102.055267333984 25959.181640625 1.56 @@ -10722,7 +5362,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 102.048942565918 4303.8115234375 0.76 @@ -10756,77 +5396,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158 XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -102.048942565918 4303.8115234375 0.76 -102.055313110352 74308.8984375 13.2 -107.049201965332 18898.404296875 3.36 -114.61727142334 2876.46118164062 0.51 -119.049339294434 51428.6875 9.13 -119.307312011719 3252.21557617188 0.58 -123.044212341309 51497.53125 9.15 -125.071250915527 6366.970703125 1.13 -134.996307373047 3666.89208984375 0.65 -136.075714111328 563078.1875 100 -147.043991088867 39670.6875 7.05 -153.065795898438 16919.931640625 3 -155.041900634766 2950.26489257812 0.52 -165.040451049805 6191.5 1.1 -165.054611206055 193864.90625 34.43 -173.486709594727 3112.88696289062 0.55 -182.081207275391 279716.875 49.68 -202.086212158203 43266.203125 7.68 -212.546920776367 3294.35961914062 0.59 -215.030548095703 2844.96044921875 0.51 -219.112503051758 3053.4462890625 0.54 -225.296691894531 3369.232421875 0.6 -247.107391357422 206649.390625 36.7 -266.758697509766 3608.98876953125 0.64 -293.114105224609 29779.12890625 5.29 -311.138702392578 3576.6796875 0.64 - -RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158 -XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 28 -PK$PEAK: m/z int. rel.int. -102.055397033691 19171.626953125 2.03 -107.049255371094 4313.7041015625 0.46 -119.049407958984 234709.6875 24.8 -120.052795410156 13018.21875 1.38 -121.065002441406 12987.8896484375 1.37 -123.044296264648 365201.78125 38.58 -130.050018310547 172159.390625 18.19 -131.053527832031 22450.779296875 2.37 -136.075729370117 946540.9375 100 -137.060455322266 3380.46362304688 0.36 -137.079238891602 73919.7890625 7.81 -147.044006347656 192535.203125 20.34 -147.076248168945 30451.986328125 3.22 -148.079696655273 18641.900390625 1.97 -165.054626464844 735653.75 77.72 -176.294235229492 3482.40258789062 0.37 -182.081192016602 307750.375 32.51 -202.08625793457 142459.71875 15.05 -208.10578918457 6299.55322265625 0.67 -212.064117431641 20118.21875 2.13 -220.097061157227 4142.263671875 0.44 -246.04460144043 4092.14892578125 0.43 -247.108047485352 3668.5224609375 0.39 -248.091094970703 87041.5234375 9.2 -294.096649169922 58689.56640625 6.2 -311.13134765625 28442.384765625 3 -313.788848876953 3409.77734375 0.36 -320.026641845703 3267.57104492188 0.35 - -RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203 -AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158 -XCMS groupid (grpid): 391 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 102.055397033691 19171.626953125 2.03 @@ -10862,27 +5432,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 313.175231933594 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -101.695213317871 3385.59912109375 42.51 -123.04426574707 3538.955078125 44.44 -126.253456115723 3662.13037109375 45.98 -136.07536315918 5355.38623046875 67.25 -145.595932006836 3384.28491210938 42.5 -165.05485534668 7963.8818359375 100 -182.080932617188 4217.93798828125 52.96 -183.308929443359 3979.28833007812 49.97 -190.214126586914 3634.75854492188 45.64 -275.897308349609 4505.84912109375 56.58 -313.157958984375 4618.80029296875 58 -324.759063720703 3623.89794921875 45.5 - -RECORD_TITLE: MZ:313.1752 | RT:70.5 | grpid:397 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 313.175231933594 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 -XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 101.695213317871 3385.59912109375 42.51 @@ -10902,26 +5452,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -101.525428771973 4244.95068359375 26.63 -119.048828125 4152.005859375 26.04 -123.043998718262 4032.08984375 25.29 -124.907073974609 4038.091796875 25.33 -130.359146118164 3944.45581054688 24.74 -136.075454711914 9064.216796875 56.86 -150.716735839844 4027.36254882812 25.26 -165.054809570312 15942.01171875 100 -285.324310302734 4988.541015625 31.29 -313.157501220703 6084.83349609375 38.17 -329.386474609375 3902.72241210938 24.48 - -RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172 -AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 -XCMS groupid (grpid): 397 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 26.63 @@ -10940,53 +5471,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 38 -PK$PEAK: m/z int. rel.int. -100.000617980957 2764.93823242188 1.39 -101.071342468262 52776.33203125 26.46 -110.060340881348 24591.759765625 12.33 -116.03458404541 7157.07080078125 3.59 -118.086532592773 152523.0625 76.46 -125.355590820312 2952.05908203125 1.48 -127.08674621582 14919.6650390625 7.48 -129.065933227539 16939.873046875 8.49 -129.10237121582 7230.80224609375 3.62 -129.56950378418 3229.58862304688 1.62 -131.117965698242 30788.45703125 15.43 -133.050811767578 7192.8984375 3.61 -133.060806274414 179811.671875 90.14 -138.091247558594 16915.5078125 8.48 -143.117614746094 6017.39697265625 3.02 -154.09748840332 199481.4375 100 -154.110397338867 6653.892578125 3.34 -155.015762329102 4930.830078125 2.47 -155.081466674805 134560.96875 67.46 -155.117370605469 11757.0791015625 5.89 -157.133438110352 94024.890625 47.13 -172.10791015625 36266.9609375 18.18 -182.092483520508 98820.796875 49.54 -182.128387451172 56813.08203125 28.48 -183.076568603516 32172.50390625 16.13 -183.112655639648 61549.1640625 30.85 -185.128265380859 24880.546875 12.47 -186.087173461914 34429.53125 17.26 -187.071228027344 90435.7109375 45.34 -189.123641967773 17734.556640625 8.89 -200.103057861328 19847.759765625 9.95 -200.138961791992 14177.5244140625 7.11 -204.097778320312 75055.6953125 37.63 -208.096878051758 5119.6318359375 2.57 -210.124572753906 14695.6591796875 7.37 -225.123199462891 4797.7587890625 2.41 -245.35807800293 3679.95971679688 1.84 -299.171508789062 68947.8515625 34.56 - -RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266 -AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 -XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 100.000617980957 2764.93823242188 1.39 @@ -11032,46 +5517,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 317.181579589844 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 31 -PK$PEAK: m/z int. rel.int. -111.924682617188 2987.87060546875 3.08 -113.071136474609 3521.54345703125 3.63 -113.107749938965 4745.8115234375 4.89 -124.039489746094 95420.796875 98.42 -124.0751953125 5830.203125 6.01 -129.101776123047 3119.015625 3.22 -131.11848449707 4818.95849609375 4.97 -138.091110229492 6620.54248046875 6.83 -141.065505981445 5540.62353515625 5.71 -141.102127075195 18097.263671875 18.67 -141.112274169922 3000.49243164062 3.09 -143.118316650391 3364.10595703125 3.47 -145.060546875 39804.20703125 41.05 -155.11799621582 6513.82421875 6.72 -155.152099609375 3026.45239257812 3.12 -158.092193603516 6244.7109375 6.44 -169.060424804688 5067.861328125 5.23 -170.044631958008 96956.9140625 100 -178.415512084961 2798.56494140625 2.89 -183.112548828125 38242.24609375 39.44 -186.087158203125 13992.484375 14.43 -187.071395874023 86284.703125 88.99 -196.948913574219 2996.55834960938 3.09 -200.139266967773 18511.640625 19.09 -201.124221801758 4613.8994140625 4.76 -204.09782409668 78093.296875 80.54 -211.107757568359 18789.5859375 19.38 -228.134841918945 26519.537109375 27.35 -255.133773803711 6747.7666015625 6.96 -272.159423828125 10641.6845703125 10.98 -317.116455078125 4209.64306640625 4.34 - -RECORD_TITLE: MZ:317.1816 | RT:69.2 | grpid:407 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 317.181579589844 -AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 -XCMS groupid (grpid): 407 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 111.924682617188 2987.87060546875 3.08 @@ -11110,45 +5556,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 30 -PK$PEAK: m/z int. rel.int. -101.071365356445 281855.375 20.7 -101.206703186035 3570.3681640625 0.26 -102.055252075195 27374.044921875 2.01 -108.080657958984 4892.19140625 0.36 -110.096794128418 54158.46875 3.98 -110.366577148438 3414.05200195312 0.25 -112.076057434082 25181.931640625 1.85 -112.1123046875 27374.921875 2.01 -120.065795898438 58136.41796875 4.27 -122.827262878418 3484.9326171875 0.26 -128.107086181641 210197.671875 15.44 -129.102355957031 82072.0234375 6.03 -130.049896240234 16937.451171875 1.24 -138.091171264648 7357.27392578125 0.54 -142.122650146484 7350.7763671875 0.54 -155.117385864258 29359.177734375 2.16 -157.097015380859 3848.41821289062 0.28 -173.128433227539 1361521.5 100 -185.092910766602 3295.83618164062 0.24 -187.14387512207 13825.490234375 1.02 -189.085006713867 4207.75341796875 0.31 -196.677001953125 3836.27905273438 0.28 -201.123336791992 135561.265625 9.96 -201.141998291016 4870.205078125 0.36 -207.098205566406 13862.3974609375 1.02 -219.133499145508 21399.53125 1.57 -221.113983154297 5093.689453125 0.37 -241.118682861328 6213.60546875 0.46 -259.129089355469 6648.86767578125 0.49 -302.170257568359 15380.2099609375 1.13 - -RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 101.071365356445 281855.375 20.7 @@ -11186,49 +5594,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 320.181030273438 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 34 -PK$PEAK: m/z int. rel.int. -101.071380615234 2992.677734375 1.5 -110.071418762207 3555.12036132812 1.78 -112.075950622559 47222.296875 23.68 -113.071319580078 5805.10498046875 2.91 -118.08650970459 23935.267578125 12 -130.086380004883 199416.578125 100 -140.070541381836 5268.96630859375 2.64 -141.065765380859 4294.599609375 2.15 -144.101974487305 3663.02099609375 1.84 -145.727447509766 2849.14697265625 1.43 -155.1181640625 6593.67626953125 3.31 -155.306137084961 2754.38598632812 1.38 -156.077651977539 3957.36669921875 1.98 -157.097442626953 49847.84375 25 -159.076278686523 6903.923828125 3.46 -165.269470214844 2941.64770507812 1.48 -173.128311157227 19430.81640625 9.74 -175.107727050781 91529.421875 45.9 -183.112777709961 4876.37744140625 2.45 -185.092224121094 16714.18359375 8.38 -201.123519897461 11626.5556640625 5.83 -203.102630615234 43762.265625 21.95 -206.069625854492 3313.53002929688 1.66 -212.083724975586 2866.78637695312 1.44 -219.133590698242 34031.0390625 17.07 -224.081085205078 4853.96435546875 2.43 -229.116897583008 2883.51318359375 1.45 -237.601058959961 2892.41748046875 1.45 -258.146148681641 25527.23828125 12.8 -263.309234619141 3296.20361328125 1.65 -304.179077148438 2929.642578125 1.47 -307.448608398438 2918.53735351562 1.46 -320.157135009766 5962.02001953125 2.99 -343.174377441406 4363.37353515625 2.19 - -RECORD_TITLE: MZ:320.181 | RT:62.9 | grpid:415 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 320.181030273438 -AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 -XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 101.071380615234 2992.677734375 1.5 @@ -11270,47 +5636,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 320.181121826172 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 32 -PK$PEAK: m/z int. rel.int. -101.071395874023 307345.34375 20 -102.055290222168 22224.041015625 1.45 -108.081634521484 10953.9453125 0.71 -110.096832275391 50952.4140625 3.32 -112.07592010498 23934.275390625 1.56 -112.112701416016 25964.544921875 1.69 -112.67554473877 3376.37451171875 0.22 -120.065811157227 55594.7109375 3.62 -128.10710144043 230023.0625 14.97 -128.354934692383 3170.56494140625 0.21 -129.102340698242 105016.234375 6.83 -130.049789428711 14120.724609375 0.92 -138.090942382812 13147.5576171875 0.86 -142.122909545898 6801.337890625 0.44 -146.079727172852 3270.75537109375 0.21 -155.118057250977 32112.998046875 2.09 -156.100448608398 3721.38208007812 0.24 -157.096954345703 3435.56567382812 0.22 -173.128479003906 1536714.625 100 -185.091918945312 4123.60888671875 0.27 -185.871612548828 3396.39013671875 0.22 -187.072006225586 5646.04931640625 0.37 -187.14453125 13237.7275390625 0.86 -201.123306274414 163868.921875 10.66 -206.911346435547 3781.48364257812 0.25 -207.097763061523 12926.41796875 0.84 -219.133941650391 16841.45703125 1.1 -259.127563476562 6199.59521484375 0.4 -265.652374267578 3211.76806640625 0.21 -276.698638916016 3204.525390625 0.21 -279.226867675781 3227.61767578125 0.21 -302.171600341797 14686.783203125 0.96 - -RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 320.181121826172 -AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 -XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 101.071395874023 307345.34375 20 @@ -11350,45 +5676,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 320.181060791016 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 30 -PK$PEAK: m/z int. rel.int. -100.63224029541 2963.869140625 1.38 -101.071441650391 4505.61083984375 2.09 -110.07160949707 5812.294921875 2.7 -112.076026916504 43871.58984375 20.38 -113.071075439453 3899.54760742188 1.81 -118.086494445801 18225.576171875 8.47 -130.050338745117 4319.12646484375 2.01 -130.086288452148 215253.265625 100 -131.081161499023 3706.05786132812 1.72 -136.075912475586 3415.15625 1.59 -141.066040039062 5142.6689453125 2.39 -144.102233886719 3282.51245117188 1.52 -155.116928100586 3101.03540039062 1.44 -156.076416015625 4794.39697265625 2.23 -157.097061157227 46115.6640625 21.42 -159.07682800293 12444.0556640625 5.78 -169.59992980957 2906.36572265625 1.35 -171.077926635742 3279.56762695312 1.52 -173.128280639648 27942.880859375 12.98 -175.107559204102 105894.828125 49.2 -183.112289428711 5501.28271484375 2.56 -185.092300415039 11217.31640625 5.21 -185.542449951172 2855.73461914062 1.33 -201.123809814453 16164.91015625 7.51 -203.103271484375 37406.94921875 17.38 -219.134399414062 39073.5 18.15 -224.080871582031 4288.7607421875 1.99 -258.145782470703 27850.513671875 12.94 -291.824340820312 2872.27758789062 1.33 -342.055236816406 3642.53344726562 1.69 - -RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 320.181060791016 -AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 -XCMS groupid (grpid): 415 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 100.63224029541 2963.869140625 1.38 @@ -11426,19 +5714,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -129.365707397461 3141.83325195312 52.63 -155.72932434082 2785.9228515625 46.67 -190.997634887695 3309.103515625 55.44 -323.039398193359 5969.2158203125 100 - -RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703 -AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 -XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 129.365707397461 3141.83325195312 52.63 @@ -11450,22 +5726,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -128.50553894043 3386.35693359375 25.58 -153.065856933594 2935.0458984375 22.17 -179.621505737305 2628.43286132812 19.86 -190.996322631836 6637.37841796875 50.14 -256.982543945312 3841.45336914062 29.02 -323.039276123047 13236.58203125 100 -344.520050048828 3327.75537109375 25.14 - -RECORD_TITLE: MZ:323.0384 | RT:84.4 | grpid:423 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 -XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 128.50553894043 3386.35693359375 25.58 @@ -11480,24 +5741,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 323.038269042969 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -106.13370513916 3051.279296875 57.74 -137.635299682617 2781.98217773438 52.65 -144.017776489258 2624.34545898438 49.66 -174.750671386719 2664.54467773438 50.42 -211.282440185547 2709.78198242188 51.28 -212.091339111328 2775.75756835938 52.53 -222.567947387695 2769.4775390625 52.41 -305.012542724609 5284.28857421875 100 -348.558624267578 3066.99365234375 58.04 - -RECORD_TITLE: MZ:323.0383 | RT:84.4 | grpid:423 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 323.038269042969 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 -XCMS groupid (grpid): 423 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 106.13370513916 3051.279296875 57.74 @@ -11514,23 +5758,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 XCMS groupid (grpid): 429 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -110.071594238281 18136.025390625 100 -111.771446228027 2785.8037109375 15.36 -117.990272521973 2784.25244140625 15.35 -156.076690673828 14272.5439453125 78.7 -165.825180053711 2898.11499023438 15.98 -202.852157592773 3820.03295898438 21.06 -255.132080078125 4374.06005859375 24.12 -309.125244140625 6484.82861328125 35.76 - -RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453 -AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 -XCMS groupid (grpid): 429 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071594238281 18136.025390625 100 @@ -11546,33 +5774,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 332.181243896484 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 18 -PK$PEAK: m/z int. rel.int. -100.559684753418 3718.64868164062 2.77 -102.05542755127 26123.17578125 19.49 -116.071006774902 13162.55859375 9.82 -120.065765380859 12087.9765625 9.02 -130.049896240234 28237.330078125 21.07 -148.060409545898 99050.71875 73.9 -157.133590698242 88280.25 65.86 -171.149139404297 134042.515625 100 -185.0927734375 6317.00146484375 4.71 -185.128753662109 28217.166015625 21.05 -199.144180297852 18616.892578125 13.89 -201.087066650391 3843.51318359375 2.87 -203.150253295898 18795.044921875 14.02 -215.818923950195 3423.68896484375 2.55 -219.097274780273 66659.25 49.73 -233.113525390625 19939.693359375 14.88 -316.752319335938 3677.53686523438 2.74 -332.191650390625 6762.85791015625 5.05 - -RECORD_TITLE: MZ:332.1812 | RT:65.9 | grpid:443 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.181243896484 -AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 -XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 100.559684753418 3718.64868164062 2.77 @@ -11598,30 +5800,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 332.181060791016 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -102.05541229248 52506.98828125 44.84 -109.076324462891 6153.2685546875 5.26 -136.087371826172 3486.95043945312 2.98 -148.061279296875 4741.111328125 4.05 -155.081741333008 19205.33984375 16.4 -157.1337890625 15019.685546875 12.83 -169.058395385742 5759.0107421875 4.92 -183.07649230957 3817.49682617188 3.26 -201.0869140625 117091.9296875 100 -201.104263305664 6399.53955078125 5.47 -204.113250732422 3334.80444335938 2.85 -215.138977050781 87088.8203125 74.38 -219.097640991211 11436.181640625 9.77 -243.134414672852 26365.50390625 22.52 -318.824340820312 3342.03344726562 2.85 - -RECORD_TITLE: MZ:332.1811 | RT:65.9 | grpid:443 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.181060791016 -AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 -XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 102.05541229248 52506.98828125 44.84 @@ -11644,36 +5823,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 332.181030273438 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -102.055519104004 6797.51953125 6.65 -102.420440673828 2608.35546875 2.55 -109.076461791992 2799.908203125 2.74 -118.086524963379 44938 43.93 -127.08683013916 16526.87890625 16.16 -129.065704345703 13359.6865234375 13.06 -142.086181640625 12904.6171875 12.62 -143.117889404297 4039.60693359375 3.95 -148.836090087891 2871.474609375 2.81 -152.070220947266 19868.1640625 19.42 -169.097213745117 55278.6171875 54.04 -173.092239379883 6543.8251953125 6.4 -187.10758972168 102290.8046875 100 -194.981781005859 3355.03881835938 3.28 -197.128479003906 28704.4921875 28.06 -198.076065063477 21773.828125 21.29 -215.102691650391 51711.16015625 50.55 -215.137771606445 21268.103515625 20.79 -233.112884521484 66269.2890625 64.79 -259.901397705078 3126.96142578125 3.06 -265.669219970703 3109.36840820312 3.04 - -RECORD_TITLE: MZ:332.181 | RT:65.9 | grpid:443 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.181030273438 -AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 -XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.055519104004 6797.51953125 6.65 @@ -11702,20 +5852,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 332.100189208984 AC$CHROMATOGRAPHY: RETENTION_TIME 127.720194 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -124.921501159668 2787.30419921875 82.57 -130.83171081543 2762.00854492188 81.83 -136.59423828125 2854.00708007812 84.55 -145.657409667969 2890.59912109375 85.63 -215.693115234375 3375.4921875 100 - -RECORD_TITLE: MZ:332.1002 | RT:127.7 | grpid:443 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.100189208984 -AC$CHROMATOGRAPHY: RETENTION_TIME 127.720194 -XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 124.921501159668 2787.30419921875 82.57 @@ -11728,36 +5865,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -102.055389404297 43917.640625 27.43 -116.071266174316 3441.60864257812 2.15 -120.066108703613 6721.34130859375 4.2 -130.049896240234 44563.1484375 27.84 -140.071151733398 4148.013671875 2.59 -140.829498291016 3129.73681640625 1.96 -148.060455322266 145551.5625 90.92 -157.133605957031 146843.640625 91.73 -157.146484375 5521.52978515625 3.45 -171.14924621582 160079.421875 100 -184.060195922852 4940.064453125 3.09 -185.09196472168 5715.46435546875 3.57 -185.128387451172 36109.0546875 22.56 -199.144058227539 17213.208984375 10.75 -201.087432861328 12005.2353515625 7.5 -203.150924682617 6211.09521484375 3.88 -219.097793579102 77444.078125 48.38 -227.102386474609 3936.34204101562 2.46 -233.113830566406 20265.533203125 12.66 -298.115844726562 3825.31762695312 2.39 -332.199829101562 3429.04418945312 2.14 - -RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648 -XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.055389404297 43917.640625 27.43 @@ -11786,42 +5894,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 332.181121826172 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -102.055480957031 11927.3154296875 9.12 -105.358688354492 2841.67114257812 2.17 -109.076042175293 3352.17016601562 2.56 -109.422027587891 2987.10595703125 2.28 -118.086517333984 51992.14453125 39.76 -124.075668334961 4488.03173828125 3.43 -127.086639404297 20077.3359375 15.35 -129.066329956055 18427.6796875 14.09 -130.049621582031 3793.5986328125 2.9 -135.495620727539 3620.70703125 2.77 -142.086608886719 12002.59765625 9.18 -143.117889404297 12222.8271484375 9.35 -152.070755004883 19160.861328125 14.65 -155.081619262695 3889.33154296875 2.97 -157.133712768555 5972.533203125 4.57 -169.097152709961 60246.09765625 46.08 -173.091720581055 13068.966796875 9.99 -174.117126464844 3465.36962890625 2.65 -187.107635498047 130756.265625 100 -197.128967285156 38092.42578125 29.13 -198.07633972168 20238.03515625 15.48 -211.571395874023 3015.64916992188 2.31 -215.10237121582 65438.9921875 50.05 -215.138122558594 29687.029296875 22.7 -233.113311767578 68994.71875 52.77 -316.371520996094 3379.04663085938 2.58 -347.046173095703 3459.23193359375 2.65 - -RECORD_TITLE: MZ:332.1811 | RT:66.1 | grpid:443 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.181121826172 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648 -XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055480957031 11927.3154296875 9.12 @@ -11856,21 +5929,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 332.100311279297 AC$CHROMATOGRAPHY: RETENTION_TIME 127.98057 XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -107.337799072266 3200.95288085938 100 -121.272087097168 2818.72631835938 88.06 -140.474029541016 2970.421875 92.8 -180.650238037109 3080.52490234375 96.24 -262.043762207031 2794.6884765625 87.31 -353.14501953125 3135.12060546875 97.94 - -RECORD_TITLE: MZ:332.1003 | RT:128 | grpid:443 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.100311279297 -AC$CHROMATOGRAPHY: RETENTION_TIME 127.98057 -XCMS groupid (grpid): 443 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 107.337799072266 3200.95288085938 100 @@ -11884,45 +5943,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 30 -PK$PEAK: m/z int. rel.int. -102.055374145508 34924.125 6.12 -115.054656982422 6235.50390625 1.09 -117.057525634766 7535.74072265625 1.32 -117.070014953613 3981.421875 0.7 -118.06526184082 3313.49340820312 0.58 -130.050109863281 5298.71533203125 0.93 -130.065170288086 154406.5 27.04 -132.08088684082 241756.265625 42.34 -132.654556274414 3404.462890625 0.6 -142.065338134766 21583.1640625 3.78 -144.080795288086 226135.8125 39.61 -146.03205871582 3363.439453125 0.59 -148.061050415039 5300.45068359375 0.93 -159.091644287109 570973.625 100 -160.075546264648 34526.1875 6.05 -170.059982299805 211147.203125 36.98 -172.07551574707 4901.2236328125 0.86 -182.887130737305 3075.35620117188 0.54 -185.055389404297 3717.88793945312 0.65 -187.143936157227 3376.67846679688 0.59 -188.070907592773 6617.0166015625 1.16 -194.829803466797 3063.95654296875 0.54 -200.221343994141 3180.76538085938 0.56 -271.107147216797 3924.17333984375 0.69 -290.107299804688 6318.23876953125 1.11 -292.225799560547 2910.02954101562 0.51 -299.102294921875 15727.2548828125 2.75 -317.113159179688 89027.9609375 15.59 -326.211242675781 3113.96240234375 0.55 -347.064605712891 3606.46557617188 0.63 - -RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562 -AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 -XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 102.055374145508 34924.125 6.12 @@ -11960,28 +5981,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 334.139251708984 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -105.638916015625 2670.29809570312 18.95 -130.162689208984 3056.7685546875 21.69 -132.071838378906 3012.13842773438 21.38 -132.081344604492 6932.2431640625 49.2 -144.081237792969 3206.34838867188 22.76 -159.091720581055 14090.1435546875 100 -160.095016479492 10559.4853515625 74.94 -161.097595214844 4805.8994140625 34.11 -170.158843994141 3004.7626953125 21.33 -237.655975341797 2828.33325195312 20.07 -278.594848632812 3003.77319335938 21.32 -319.119873046875 3982.1943359375 28.26 -341.972106933594 3192.58032226562 22.66 - -RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 334.139251708984 -AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 -XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 105.638916015625 2670.29809570312 18.95 @@ -12002,40 +6002,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 334.139343261719 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -102.039459228516 3126.5771484375 0.87 -102.05541229248 22925.572265625 6.37 -115.054595947266 4878.6552734375 1.36 -117.05744934082 4621.91650390625 1.28 -130.050003051758 4437.884765625 1.23 -130.065124511719 96286.6640625 26.76 -132.080841064453 156089.21875 43.37 -142.065338134766 25176.822265625 7 -142.121871948242 2997.10668945312 0.83 -144.08073425293 147070.765625 40.87 -156.029846191406 3091.78295898438 0.86 -159.091674804688 359873.875 100 -160.075439453125 19693.373046875 5.47 -170.059936523438 126897.40625 35.26 -175.081741333008 3287.94970703125 0.91 -185.056060791016 4413.828125 1.23 -187.143753051758 3404.30590820312 0.95 -188.07096862793 4698.71533203125 1.31 -211.62971496582 2979.23071289062 0.83 -243.971221923828 3058.2705078125 0.85 -267.561004638672 3180.29345703125 0.88 -275.105682373047 4434.3291015625 1.23 -290.108581542969 7415.12744140625 2.06 -299.102355957031 15771.7763671875 4.38 -317.112731933594 53765.765625 14.94 - -RECORD_TITLE: MZ:334.1393 | RT:121.8 | grpid:450 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 334.139343261719 -AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 -XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.039459228516 3126.5771484375 0.87 @@ -12068,25 +6035,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 334.139221191406 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -130.064987182617 3957.09008789062 23.93 -132.081146240234 5052.8193359375 30.56 -134.146469116211 3342.78857421875 20.22 -144.081100463867 6675.05908203125 40.37 -159.091766357422 16535.984375 100 -160.094833374023 12418.2783203125 75.1 -170.059799194336 3234.10571289062 19.56 -171.062759399414 3257.57153320312 19.7 -237.822662353516 3933.26025390625 23.79 -331.68310546875 3073.66259765625 18.59 - -RECORD_TITLE: MZ:334.1392 | RT:121.8 | grpid:450 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 334.139221191406 -AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 -XCMS groupid (grpid): 450 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 130.064987182617 3957.09008789062 23.93 @@ -12104,38 +6053,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 XCMS groupid (grpid): 451 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -109.028854370117 77211.3671875 100 -112.417579650879 2861.51879882812 3.71 -116.994819641113 14928.2919921875 19.33 -120.833572387695 2670.53662109375 3.46 -124.93717956543 4491.90380859375 5.82 -127.038955688477 18605.169921875 24.1 -140.010711669922 17025.10546875 22.05 -142.948211669922 6705.46044921875 8.68 -145.049789428711 6557.4921875 8.49 -162.45671081543 3080.2978515625 3.99 -163.060287475586 22311.455078125 28.9 -164.930374145508 42782.25390625 55.41 -173.020812988281 63736.734375 82.55 -178.944793701172 22036.150390625 28.54 -215.009567260742 14709.431640625 19.05 -218.967132568359 51529.28515625 66.74 -236.957992553711 29484.544921875 38.19 -244.980163574219 4468.62158203125 5.79 -261.036590576172 47865.4765625 61.99 -273.154998779297 3246.16064453125 4.2 -276.924835205078 5296.65771484375 6.86 -316.950531005859 7445.36279296875 9.64 -335.071899414062 3603.01391601562 4.67 - 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-RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562 -AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 -XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 101.071464538574 86710.421875 15.64 @@ -12844,41 +6423,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 26 -PK$PEAK: m/z int. rel.int. -101.07154083252 23334.921875 33.47 -106.05061340332 21394.607421875 30.69 -120.065376281738 4280.36767578125 6.14 -129.065979003906 17099.861328125 24.53 -129.102569580078 5942.06787109375 8.52 -130.050064086914 69717.953125 100 -133.060745239258 7111.97705078125 10.2 -136.061492919922 23103.876953125 33.14 -142.122909545898 4139.17333984375 5.94 -143.117935180664 6136.169921875 8.8 -147.076324462891 48777.5234375 69.96 -152.10758972168 2652.5576171875 3.8 -159.076309204102 3894.65112304688 5.59 -159.117523193359 3153.248046875 4.52 -169.133316040039 5803.83984375 8.32 -173.128433227539 50936.1328125 73.06 -183.112915039062 5503.88525390625 7.89 -187.144149780273 46521.71484375 66.73 -196.144607543945 42587.3203125 61.09 -197.127639770508 27507.111328125 39.45 -206.147750854492 3143.83666992188 4.51 -214.154968261719 13876.2412109375 19.9 -216.097473144531 6720.2353515625 9.64 -217.081832885742 18838.884765625 27.02 -329.182678222656 4375.25 6.28 -346.2744140625 2887.69140625 4.14 - -RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141 -AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 -XCMS groupid (grpid): 479 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.07154083252 23334.921875 33.47 @@ -12912,30 +6457,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 352.062774658203 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -120.081108093262 19078.498046875 10.28 -122.027221679688 185501.0625 100 -130.050018310547 29379.146484375 15.84 -153.066421508789 5158.45703125 2.78 -177.999237060547 24312.58984375 13.11 -181.060684204102 4925.0029296875 2.65 -185.037384033203 21461.77734375 11.57 -185.331466674805 2902.93334960938 1.56 -195.025527954102 44366.39453125 23.92 -199.071990966797 12222.69140625 6.59 -205.992736816406 3278.5966796875 1.77 -223.020202636719 26858.08203125 14.48 -231.043319702148 73601.2578125 39.68 -266.384307861328 3563.92919921875 1.92 -289.0302734375 11603.8994140625 6.26 - -RECORD_TITLE: MZ:352.0628 | RT:112 | grpid:488 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 352.062774658203 -AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 -XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 120.081108093262 19078.498046875 10.28 @@ -12958,50 +6480,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 35 -PK$PEAK: m/z int. rel.int. -102.055229187012 4722.8076171875 0.84 -105.000785827637 15800.900390625 2.8 -105.97834777832 17800.91015625 3.16 -116.396644592285 3498.408203125 0.62 -117.996337890625 7769.0283203125 1.38 -120.080894470215 6512.705078125 1.15 -122.027236938477 564074.3125 100 -130.049987792969 84316.7265625 14.95 -131.99382019043 11271.279296875 2 -135.055648803711 4044.79541015625 0.72 -136.03955078125 4179.9140625 0.74 -150.202133178711 3440.91650390625 0.61 -153.065719604492 18287.017578125 3.24 -155.080963134766 7636.154296875 1.35 -158.050842285156 3772.55004882812 0.67 -159.02214050293 5027.697265625 0.89 -163.052917480469 3318.49438476562 0.59 -177.999053955078 89495.515625 15.87 -181.061218261719 16474.798828125 2.92 -185.037887573242 56057.61328125 9.94 -186.023223876953 3176.9111328125 0.56 -188.039093017578 6495.65380859375 1.15 -188.739837646484 3252.92578125 0.58 -195.025665283203 157800.6875 27.98 -199.07080078125 33190.67578125 5.88 -205.994338989258 18838.865234375 3.34 -223.020446777344 80813.4609375 14.33 -225.732055664062 3463.13916015625 0.61 -231.043182373047 218621.484375 38.76 -265.866455078125 3083.97045898438 0.55 -268.054565429688 3065.66162109375 0.54 -268.136962890625 4854.58837890625 0.86 -273.255798339844 3565.61401367188 0.63 -289.029968261719 27259.474609375 4.83 -335.035552978516 6442.3271484375 1.14 - -RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047 -AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 -XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 102.055229187012 4722.8076171875 0.84 @@ -13044,40 +6523,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 352.062683105469 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -105.001022338867 16878.21875 3.05 -105.978256225586 14976.3896484375 2.7 -117.995971679688 5842.73388671875 1.06 -122.027229309082 553689.875 100 -129.065689086914 2971.30639648438 0.54 -130.049880981445 83805.9453125 15.14 -131.994094848633 4093.56030273438 0.74 -133.972747802734 3697.0498046875 0.67 -135.022979736328 3230.50903320312 0.58 -153.065582275391 20278.294921875 3.66 -155.081420898438 21746.15625 3.93 -166.086303710938 4086.62475585938 0.74 -177.999130249023 88241.15625 15.94 -181.060745239258 13317.8837890625 2.41 -185.037841796875 59416.45703125 10.73 -188.037109375 6249.49072265625 1.13 -195.025650024414 155284.953125 28.05 -199.071426391602 32412.115234375 5.85 -205.994262695312 13034.6630859375 2.35 -222.400329589844 3545.125 0.64 -223.020401000977 77419.640625 13.98 -231.043365478516 225713.1875 40.77 -289.031616210938 22910.04296875 4.14 -335.036315917969 5819.75537109375 1.05 -352.064575195312 6418.50390625 1.16 - -RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 352.062683105469 -AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 -XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 105.001022338867 16878.21875 3.05 @@ -13110,35 +6556,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. -102.055809020996 3488.69775390625 2.01 -105.001289367676 3172.0302734375 1.83 -120.081344604492 5174.9794921875 2.99 -122.027267456055 173240.046875 100 -130.050262451172 24380.9296875 14.07 -153.065902709961 5584.37451171875 3.22 -155.081695556641 4715.3876953125 2.72 -177.998962402344 25719.4296875 14.85 -181.061157226562 4917.1591796875 2.84 -185.038070678711 16913.486328125 9.76 -193.171234130859 3459.65014648438 2 -195.025588989258 43515.31640625 25.12 -199.072082519531 12469.6591796875 7.2 -205.994735717773 3282.94262695312 1.9 -207.056091308594 3121.9892578125 1.8 -219.052001953125 3069.0732421875 1.77 -223.020645141602 27145.65625 15.67 -231.043487548828 60952.73828125 35.18 -239.811767578125 2879.68359375 1.66 -289.031402587891 3247.91870117188 1.87 - -RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781 -AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 -XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 102.055809020996 3488.69775390625 2.01 @@ -13166,46 +6584,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 31 -PK$PEAK: m/z int. rel.int. -102.055686950684 3123.27661132812 0.57 -105.00089263916 16334.1181640625 2.96 -105.97827911377 13701.4443359375 2.48 -107.060569763184 3379.63403320312 0.61 -110.794692993164 2930.36987304688 0.53 -114.001327514648 3706.65502929688 0.67 -117.996109008789 6811.37060546875 1.23 -120.081069946289 21327.310546875 3.86 -122.027244567871 552551.75 100 -130.050048828125 92269.1328125 16.7 -131.994018554688 4202.173828125 0.76 -136.039596557617 4077.13916015625 0.74 -139.033081054688 4967.91162109375 0.9 -142.0498046875 3693.09912109375 0.67 -153.066314697266 30368.203125 5.5 -155.081451416016 13185.5791015625 2.39 -159.022216796875 3367.44384765625 0.61 -177.999038696289 79399.4765625 14.37 -181.061080932617 6710.4765625 1.21 -185.03791809082 60947.17578125 11.03 -188.038070678711 6062.611328125 1.1 -191.39208984375 3390.17407226562 0.61 -195.025695800781 165717.125 29.99 -199.071228027344 30928.1953125 5.6 -205.993865966797 5100.11669921875 0.92 -223.020721435547 73948.546875 13.38 -227.845550537109 4065.17114257812 0.74 -231.04328918457 206556.171875 37.38 -289.031494140625 22851.3984375 4.14 -335.037445068359 12120.7685546875 2.19 -352.063659667969 7431.4755859375 1.34 - -RECORD_TITLE: MZ:352.0627 | RT:113 | grpid:488 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047 -AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 -XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055686950684 3123.27661132812 0.57 @@ -13244,51 +6623,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 36 -PK$PEAK: m/z int. rel.int. -102.055854797363 3649.76806640625 0.58 -105.000877380371 21843.5390625 3.46 -105.978240966797 16929.64453125 2.68 -114.001205444336 5401.21875 0.86 -115.332595825195 2863.03198242188 0.45 -117.995635986328 6680.578125 1.06 -120.929710388184 3742.619140625 0.59 -122.027206420898 630996.9375 100 -129.065841674805 5467.37353515625 0.87 -130.049880981445 89298.3984375 14.15 -133.97380065918 3322.43627929688 0.53 -147.075790405273 4942.33642578125 0.78 -153.065643310547 21011.271484375 3.33 -155.081329345703 15498.724609375 2.46 -159.021469116211 4183.79833984375 0.66 -166.08576965332 15743.5009765625 2.5 -177.983581542969 3330.93481445312 0.53 -177.998931884766 94394.7890625 14.96 -181.060760498047 15360.033203125 2.43 -182.955184936523 3090.01928710938 0.49 -185.037857055664 70349.6328125 11.15 -186.021575927734 4229.36962890625 0.67 -187.98405456543 6168.15185546875 0.98 -195.025466918945 167427.5 26.53 -196.985687255859 3185.62890625 0.5 -199.071365356445 32294.99609375 5.12 -200.077560424805 3179.97290039062 0.5 -205.993682861328 15178.85546875 2.41 -214.438735961914 3650.29370117188 0.58 -223.020294189453 87710.484375 13.9 -231.043258666992 262361.84375 41.58 -255.20866394043 3233.64282226562 0.51 -265.029479980469 3436.65844726562 0.54 -289.030517578125 27543.3359375 4.37 -335.035797119141 7070.41162109375 1.12 -352.061828613281 13867.8984375 2.2 - -RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781 -AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 -XCMS groupid (grpid): 488 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 102.055854797363 3649.76806640625 0.58 @@ -13332,100 +6667,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 513 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 85 -PK$PEAK: m/z int. rel.int. -100.039588928223 12111.5087890625 4.67 -107.049629211426 4299.3486328125 1.66 -110.023170471191 3329.40161132812 1.28 -113.107704162598 4920.34716796875 1.9 -116.034530639648 7970.45849609375 3.07 -116.070457458496 3458.05126953125 1.33 -116.985847473145 13577.693359375 5.23 -119.073257446289 52893.6640625 20.38 -130.049957275391 20132.3671875 7.76 -133.060897827148 144405.171875 55.65 -134.060043334961 17994.07421875 6.93 -134.981506347656 5619.01708984375 2.17 -135.068466186523 23966.64453125 9.24 -138.09162902832 13969.5419921875 5.38 -141.102188110352 37979.31640625 14.64 -143.118011474609 7567.67626953125 2.92 -147.076568603516 19166.4921875 7.39 -155.117233276367 6305.6201171875 2.43 -156.102005004883 36974.96875 14.25 -158.013305664062 4057.98681640625 1.56 -165.070190429688 5099.9306640625 1.97 -171.112991333008 4143.97216796875 1.6 -173.092239379883 15757.16796875 6.07 -179.085739135742 7024.31640625 2.71 -181.064788818359 5268.21240234375 2.03 -181.101837158203 5614.2802734375 2.16 -183.080139160156 12282.3447265625 4.73 -183.113555908203 29961.744140625 11.55 -184.096923828125 12666.150390625 4.88 -187.075881958008 4133.361328125 1.59 -187.142852783203 3805.51293945312 1.47 -188.072265625 11006.3916015625 4.24 -189.04345703125 4672.9296875 1.8 -191.085342407227 22742.767578125 8.76 -194.072357177734 13341.189453125 5.14 -195.080490112305 19792.763671875 7.63 -201.123229980469 259482.203125 100 -207.079467773438 39465.890625 15.21 -209.096343994141 56589.96875 21.81 -210.067993164062 4406.3505859375 1.7 -211.075164794922 20023.044921875 7.72 -213.090377807617 18122.58984375 6.98 -215.072402954102 3484.60229492188 1.34 -219.079452514648 26361.6953125 10.16 -221.060852050781 4412.328125 1.7 -222.067459106445 3540.63134765625 1.36 -223.074951171875 7758.408203125 2.99 -224.080169677734 7972.9208984375 3.07 -225.090362548828 25800.498046875 9.94 -229.083251953125 3768.3662109375 1.45 -229.118225097656 12735.6953125 4.91 -230.070190429688 5364.15283203125 2.07 -235.075057983398 126146.1484375 48.61 -237.090667724609 160906.78125 62.01 -239.069213867188 14495.7060546875 5.59 -240.101486206055 4774.25439453125 1.84 -241.085800170898 46825.71484375 18.05 -242.118072509766 7847.2568359375 3.02 -248.07975769043 6978.37646484375 2.69 -248.124008178711 5452.91552734375 2.1 -252.101409912109 75927.4921875 29.26 -253.086029052734 26955.53515625 10.39 -254.117233276367 172187.140625 66.36 -256.095886230469 16094.89453125 6.2 -256.129821777344 3579.3505859375 1.38 -257.084869384766 6229.66748046875 2.4 -263.070037841797 17579.080078125 6.77 -265.084991455078 22661.712890625 8.73 -269.128082275391 117529.4765625 45.29 -270.111968994141 75451.5546875 29.08 -271.095458984375 6631.2734375 2.56 -280.097412109375 8217.4287109375 3.17 -281.081176757812 37312.8984375 14.38 -281.109832763672 5784.72265625 2.23 -283.096374511719 65701.3984375 25.32 -298.107055664062 90345.890625 34.82 -299.091491699219 8044.08203125 3.1 -300.122497558594 13494.9658203125 5.2 -315.133636474609 233480.109375 89.98 -316.117401123047 35712.87890625 13.76 -319.153411865234 5623.4189453125 2.17 -327.087799072266 5716.10888671875 2.2 -343.513671875 4175.29833984375 1.61 -344.113220214844 18831.517578125 7.26 -361.139190673828 34313.515625 13.22 - 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-RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 -XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.071388244629 21639.20703125 9.06 @@ -13578,38 +6790,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 362.191558837891 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -101.071533203125 23256.37109375 10.65 -102.055381774902 115666.3125 52.95 -102.202476501465 3083.99609375 1.41 -112.222114562988 3042.80590820312 1.39 -120.065734863281 114522.625 52.43 -130.049789428711 26518.72265625 12.14 -140.070571899414 7451.79248046875 3.41 -142.122940063477 7232.68798828125 3.31 -143.118148803711 3675.23364257812 1.68 -148.061187744141 3808.60888671875 1.74 -154.849838256836 3004.14819335938 1.38 -169.06022644043 4621.54443359375 2.12 -170.11799621582 7611.681640625 3.48 -185.09260559082 14651.4423828125 6.71 -187.144119262695 120661.4453125 55.24 -197.129119873047 4198.2587890625 1.92 -202.127166748047 4503.88134765625 2.06 -213.087188720703 76450.1328125 35 -215.139007568359 218449.890625 100 -231.097671508789 138937.828125 63.6 -238.79475402832 3672.62524414062 1.68 -243.133636474609 43720.54296875 20.01 -249.107650756836 5705.5341796875 2.61 - -RECORD_TITLE: MZ:362.1916 | RT:64.6 | grpid:515 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 362.191558837891 -AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 -XCMS groupid (grpid): 515 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071533203125 23256.37109375 10.65 @@ -13640,31 +6821,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 16 -PK$PEAK: m/z int. rel.int. -100.313407897949 6955.587890625 2.46 -103.620452880859 5906.43359375 2.09 -119.049507141113 64195.64453125 22.75 -120.495223999023 7355.00341796875 2.61 -123.044242858887 108771.984375 38.55 -124.589881896973 6751.685546875 2.39 -136.07568359375 282181.375 100 -147.044326782227 42011.515625 14.89 -152.85009765625 7171.017578125 2.54 -165.054473876953 226403.40625 80.23 -182.081146240234 131745.671875 46.69 -215.139312744141 8024.45361328125 2.84 -216.112915039062 12873.7197265625 4.56 -216.143112182617 8893.7724609375 3.15 -351.907806396484 7833.08203125 2.78 -362.615264892578 7317.9599609375 2.59 - -RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734 -AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 -XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.313407897949 6955.587890625 2.46 @@ -13688,26 +6845,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 363.154418945312 AC$CHROMATOGRAPHY: RETENTION_TIME 69.864534 XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -119.049301147461 70843.5703125 21.06 -123.044204711914 107581.75 31.98 -136.075729370117 336374.71875 100 -147.043792724609 58860.91015625 17.5 -160.325393676758 6112.95458984375 1.82 -165.054580688477 253447.875 75.35 -182.081176757812 139566.4375 41.49 -216.112899780273 12982.91015625 3.86 -246.316207885742 5869.61962890625 1.74 -253.381652832031 6271.06396484375 1.86 -353.493469238281 6891.98046875 2.05 - -RECORD_TITLE: MZ:363.1544 | RT:69.9 | grpid:518 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 363.154418945312 -AC$CHROMATOGRAPHY: RETENTION_TIME 69.864534 -XCMS groupid (grpid): 518 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 119.049301147461 70843.5703125 21.06 @@ -13726,20 +6864,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 XCMS groupid (grpid): 537 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. -113.532424926758 3462.68896484375 100 -117.139762878418 3111.56518554688 89.86 -141.411041259766 2775.10424804688 80.14 -159.579620361328 2853.40112304688 82.4 -165.934677124023 2729.99926757812 78.84 - -RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609 -AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 -XCMS groupid (grpid): 537 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.532424926758 3462.68896484375 100 @@ -13752,65 +6877,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 50 -PK$PEAK: m/z int. rel.int. -100.076095581055 4223.64794921875 4.36 -101.071472167969 21753.130859375 22.46 -102.05534362793 50440.78515625 52.09 -104.107398986816 47196.265625 48.74 -110.071533203125 4443.50634765625 4.59 -114.220054626465 3213.68969726562 3.32 -116.03475189209 3196.67041015625 3.3 -117.10285949707 6121.96826171875 6.32 -118.086524963379 16217.6533203125 16.75 -125.000282287598 4368.8046875 4.51 -129.066009521484 18012.0546875 18.6 -130.04997253418 96838.703125 100 -131.118087768555 30397.408203125 31.39 -133.060836791992 42877.125 44.28 -134.044967651367 25365.65625 26.19 -136.039611816406 6515.16064453125 6.73 -138.091369628906 3963.455078125 4.09 -143.117660522461 5864.55029296875 6.06 -147.076461791992 83375.03125 86.1 -148.060440063477 4635.51611328125 4.79 -155.119430541992 3334.48291015625 3.44 -164.034393310547 3762.45971679688 3.89 -164.381927490234 3705.5849609375 3.83 -166.0859375 4228.22705078125 4.37 -181.061477661133 14544.5859375 15.02 -182.04411315918 6492.74072265625 6.7 -183.112747192383 29747.037109375 30.72 -185.055297851562 24151.201171875 24.94 -198.331970214844 3221.4560546875 3.33 -199.071716308594 14453.8740234375 14.93 -200.139236450195 3833.708984375 3.96 -201.123031616211 18128.90625 18.72 -203.066314697266 4801.16162109375 4.96 -208.095642089844 3760.8115234375 3.88 -211.107971191406 7991.84423828125 8.25 -212.102645874023 5930.95654296875 6.12 -215.139282226562 55490.32421875 57.3 -226.081939697266 4692.2080078125 4.85 -227.065521240234 37410.06640625 38.63 -228.050659179688 14183.55078125 14.65 -228.134399414062 6825.44970703125 7.05 -229.118469238281 7639.3603515625 7.89 -243.133636474609 7807.06982421875 8.06 -244.092803955078 65509.8125 67.65 -245.076950073242 60033.27734375 61.99 -258.109161376953 24368.775390625 25.16 -262.103668212891 46524.4375 48.04 -272.436157226562 3337.22216796875 3.45 -370.075561523438 3940.17626953125 4.07 -375.224273681641 4388.0234375 4.53 - -RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594 -AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 -XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 100.076095581055 4223.64794921875 4.36 @@ -13868,43 +6935,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 28 -PK$PEAK: m/z int. rel.int. -101.071304321289 13405.0166015625 28.5 -102.055389404297 19491.09765625 41.43 -126.051071166992 4171.79443359375 8.87 -127.086936950684 4155.50390625 8.83 -129.065826416016 15192.037109375 32.3 -129.102432250977 36090.9375 76.72 -130.050155639648 14107.7939453125 29.99 -130.086456298828 5143.40380859375 10.93 -133.060531616211 3740.83520507812 7.95 -133.748901367188 3103.28247070312 6.6 -136.477584838867 2915.7431640625 6.2 -142.086364746094 11976.8603515625 25.46 -147.076400756836 14603.099609375 31.04 -147.112686157227 3662.69213867188 7.79 -148.060699462891 4209.46484375 8.95 -157.096740722656 4075.9033203125 8.66 -161.092239379883 16693.763671875 35.49 -169.096786499023 3817.42358398438 8.12 -183.113143920898 3643.21752929688 7.74 -187.107543945312 47041.01953125 100 -196.144393920898 5677.302734375 12.07 -197.129669189453 5822.47900390625 12.38 -201.085174560547 4060.3837890625 8.63 -215.102142333984 6438.32470703125 13.69 -229.118667602539 6618.83740234375 14.07 -240.494720458984 3784.48266601562 8.05 -262.140350341797 4663.99462890625 9.91 -321.792327880859 3053.04345703125 6.49 - -RECORD_TITLE: MZ:375.1869 | RT:51.4 | grpid:551 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016 -AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 -XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 101.071304321289 13405.0166015625 28.5 @@ -13940,42 +6971,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 375.186798095703 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -101.071662902832 7235.58251953125 8.78 -102.055229187012 3702.70141601562 4.49 -116.034523010254 3825.14379882812 4.64 -129.066223144531 7568.572265625 9.18 -129.102279663086 13733.3583984375 16.66 -130.050003051758 82448.1328125 100 -133.060943603516 20847.146484375 25.29 -134.045013427734 12797.107421875 15.52 -141.102508544922 14515.962890625 17.61 -147.076507568359 61882.99609375 75.06 -155.081802368164 3509.08325195312 4.26 -156.102432250977 18153.47265625 22.02 -157.133453369141 3894.947265625 4.72 -183.113586425781 5449.728515625 6.61 -196.144577026367 21009.4921875 25.48 -197.128768920898 28767.4609375 34.89 -200.139434814453 7096.67138671875 8.61 -201.123565673828 49165.94921875 59.63 -203.103652954102 4732.1533203125 5.74 -214.155090332031 5978.4208984375 7.25 -215.139877319336 6628.8154296875 8.04 -217.117294311523 3826.9013671875 4.64 -225.12385559082 3641.32592773438 4.42 -234.206329345703 3346.74047851562 4.06 -245.759918212891 3233.3134765625 3.92 -297.19140625 3240.19653320312 3.93 -357.176025390625 3393.13134765625 4.12 - -RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 375.186798095703 -AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 -XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 101.071662902832 7235.58251953125 8.78 @@ -14010,44 +7006,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 375.186767578125 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 29 -PK$PEAK: m/z int. rel.int. -101.0712890625 5265.71240234375 6.76 -102.055549621582 6733.99853515625 8.64 -116.071098327637 3403.06518554688 4.37 -129.10221862793 4393.14404296875 5.64 -130.049911499023 77895.6953125 100 -130.086135864258 6250.83642578125 8.02 -133.060974121094 5879.931640625 7.55 -138.09130859375 3444.41015625 4.42 -141.102310180664 12162.4892578125 15.61 -147.076370239258 52952.89453125 67.98 -147.11344909668 6948.26806640625 8.92 -147.126327514648 3273.52368164062 4.2 -155.118515014648 5058.38232421875 6.49 -156.1015625 6040.298828125 7.75 -178.636856079102 3053.07153320312 3.92 -183.113235473633 6492.693359375 8.34 -184.096328735352 3400.216796875 4.37 -187.106948852539 25908.306640625 33.26 -197.12858581543 4621.884765625 5.93 -200.139801025391 11779.333984375 15.12 -201.123291015625 63128.55078125 81.04 -215.138671875 6260.9638671875 8.04 -220.134338378906 3489.81298828125 4.48 -222.507934570312 3023.87622070312 3.88 -260.195739746094 3417.94409179688 4.39 -276.167419433594 6337.36376953125 8.14 -277.587829589844 3088.16577148438 3.96 -358.832824707031 4319.5302734375 5.55 -375.233215332031 6744.6181640625 8.66 - -RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 375.186767578125 -AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 -XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 101.0712890625 5265.71240234375 6.76 @@ -14084,51 +7043,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 375.187103271484 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 36 -PK$PEAK: m/z int. rel.int. -100.076263427734 7546.1962890625 5.66 -100.76611328125 3715.6416015625 2.79 -101.071418762207 15644.1923828125 11.74 -102.055656433105 27232.814453125 20.44 -104.107398986816 133236.9375 100 -117.102561950684 18057.859375 13.55 -118.086250305176 3072.15063476562 2.31 -125.000221252441 13350.2626953125 10.02 -129.066223144531 4145.56787109375 3.11 -129.101852416992 3525.40478515625 2.65 -130.049911499023 71302.4609375 53.52 -131.117752075195 6242.31982421875 4.69 -133.060928344727 14907.283203125 11.19 -134.044799804688 3702.80419921875 2.78 -138.09130859375 5410.58154296875 4.06 -140.069320678711 3791.55810546875 2.85 -141.918716430664 3378.80908203125 2.54 -147.076293945312 55313.73828125 41.52 -156.102508544922 3269.0595703125 2.45 -181.061004638672 3989.51953125 2.99 -183.112457275391 26210.86328125 19.67 -184.073608398438 15300.357421875 11.48 -185.055694580078 4168.3134765625 3.13 -201.123321533203 21752.84765625 16.33 -206.244659423828 3507.85083007812 2.63 -207.015274047852 5268.3427734375 3.95 -215.139846801758 15175.44921875 11.39 -227.066329956055 12407.1875 9.31 -229.117889404297 5261.74853515625 3.95 -240.100814819336 3763.12744140625 2.82 -244.093368530273 14348.1962890625 10.77 -245.076995849609 17332.78125 13.01 -258.109802246094 59167.54296875 44.41 -262.103057861328 5984.1650390625 4.49 -311.065277099609 3691.60766601562 2.77 -375.222900390625 7451.01513671875 5.59 - -RECORD_TITLE: MZ:375.1871 | RT:51.6 | grpid:551 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 375.187103271484 -AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 -XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 100.076263427734 7546.1962890625 5.66 @@ -14172,38 +7087,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 375.186859130859 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -101.071601867676 12710.5751953125 19.58 -102.055297851562 26777.037109375 41.25 -106.278053283691 2853.70825195312 4.4 -122.972595214844 2884.09375 4.44 -125.034408569336 3246.0478515625 5 -125.047492980957 5959.91162109375 9.18 -126.050323486328 12257.2783203125 18.88 -129.066040039062 22896.1015625 35.27 -129.102401733398 64916.0234375 100 -130.049789428711 4824.482421875 7.43 -130.086364746094 15460.0498046875 23.82 -134.044662475586 5043.2861328125 7.77 -137.581970214844 2854.84887695312 4.4 -147.11311340332 15804.31640625 24.35 -148.060287475586 3264.37744140625 5.03 -183.113250732422 19118.001953125 29.45 -187.108016967773 17728.015625 27.31 -196.144744873047 15828.9775390625 24.38 -197.128570556641 23167.3984375 35.69 -201.122421264648 3693.38549804688 5.69 -229.118041992188 7423.732421875 11.44 -262.137420654297 9826.9990234375 15.14 -291.134735107422 3265.45678710938 5.03 - -RECORD_TITLE: MZ:375.1869 | RT:51.6 | grpid:551 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 375.186859130859 -AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 -XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071601867676 12710.5751953125 19.58 @@ -14234,36 +7118,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -101.071319580078 16489.58203125 29.07 -101.288635253906 3558.95239257812 6.27 -129.066070556641 6207.2783203125 10.94 -129.10237121582 12822.3798828125 22.6 -130.049942016602 56727.26953125 100 -133.060806274414 14748.9638671875 26 -134.04426574707 12203.982421875 21.51 -138.091110229492 3501.79833984375 6.17 -141.101913452148 14260.5947265625 25.14 -147.076263427734 41811.7578125 73.71 -155.117874145508 7255.27978515625 12.79 -156.101623535156 6652.86572265625 11.73 -157.134048461914 3638.13452148438 6.41 -177.563690185547 3152.11474609375 5.56 -183.113159179688 12251.822265625 21.6 -196.144088745117 18498.125 32.61 -197.128128051758 21672.10546875 38.2 -200.139190673828 19149.88671875 33.76 -201.123733520508 34482.609375 60.79 -203.102203369141 14561.48046875 25.67 -260.471221923828 3444.17211914062 6.07 - -RECORD_TITLE: MZ:375.1869 | RT:51.6 | grpid:551 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016 -AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 -XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.071319580078 16489.58203125 29.07 @@ -14292,40 +7147,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 375.186706542969 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -102.055549621582 13487.74609375 44.88 -116.070671081543 5957.71142578125 19.83 -118.882690429688 2930.4892578125 9.75 -129.065536499023 2792.34545898438 9.29 -130.049957275391 18392.673828125 61.21 -132.102127075195 4678.94921875 15.57 -133.060562133789 24282.31640625 80.81 -141.102493286133 7010.25146484375 23.33 -147.076858520508 6090.03662109375 20.27 -148.060409545898 5299.95849609375 17.64 -155.118087768555 13071.4150390625 43.5 -183.113250732422 13759.0419921875 45.79 -187.107757568359 30050.21484375 100 -188.116851806641 3119.83715820312 10.38 -197.129058837891 13456.390625 44.78 -199.072799682617 3454.95458984375 11.5 -200.139236450195 29500.130859375 98.17 -201.123519897461 17738.3828125 59.03 -215.138946533203 15552.9130859375 51.76 -216.982376098633 3606.55419921875 12 -244.092468261719 4297.216796875 14.3 -249.166625976562 3427.99584960938 11.41 -276.167205810547 18164.0859375 60.45 -375.233428955078 5857.43798828125 19.49 -377.149841308594 3169.154296875 10.55 - -RECORD_TITLE: MZ:375.1867 | RT:51.6 | grpid:551 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 375.186706542969 -AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 -XCMS groupid (grpid): 551 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.055549621582 13487.74609375 44.88 @@ -14358,32 +7180,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -102.766708374023 3929.609375 7.41 -117.806762695312 3366.19604492188 6.35 -118.686012268066 3622.3388671875 6.83 -123.743171691895 3217.89379882812 6.07 -125.071006774902 5570.35595703125 10.5 -128.317962646484 2899.56469726562 5.47 -136.075881958008 20010.845703125 37.73 -155.045272827148 3647.17114257812 6.88 -165.054244995117 5754.60986328125 10.85 -167.081008911133 6179.26220703125 11.65 -175.066543579102 3524.22631835938 6.64 -185.092147827148 53042.44140625 100 -196.061447143555 4606.38916015625 8.68 -213.08674621582 5382.7021484375 10.15 -279.134704589844 22566.8359375 42.54 -317.111999511719 7535.61669921875 14.21 -359.123138427734 5193.3125 9.79 - -RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625 -AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 -XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.766708374023 3929.609375 7.41 @@ -14408,32 +7205,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 394.160461425781 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -125.071266174316 18474.486328125 35.71 -136.07585144043 26903.927734375 52 -142.836349487305 3245.5166015625 6.27 -147.454162597656 3399.47290039062 6.57 -151.377349853516 3015.4287109375 5.83 -167.082138061523 5944.7177734375 11.49 -182.081329345703 4438.41357421875 8.58 -185.091857910156 51733.65234375 100 -196.059860229492 4624.06640625 8.94 -211.785034179688 3312.98022460938 6.4 -213.087020874023 7644.798828125 14.78 -243.112808227539 6943.72216796875 13.42 -243.903228759766 3231.54345703125 6.25 -279.133819580078 18169.6484375 35.12 -317.114227294922 13560.7890625 26.21 -359.126098632812 3799.70556640625 7.34 -394.346771240234 3509.42309570312 6.78 - -RECORD_TITLE: MZ:394.1605 | RT:113 | grpid:596 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 394.160461425781 -AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 -XCMS groupid (grpid): 596 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 125.071266174316 18474.486328125 35.71 @@ -14458,36 +7230,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -116.995132446289 136892.984375 1.66 -124.999984741211 42946.36328125 0.52 -136.999877929688 238328.71875 2.89 -140.010681152344 93211.8828125 1.13 -140.528503417969 8499.00390625 0.1 -155.010330200195 8256080.5 100 -173.020904541016 679665.5625 8.23 -173.036026000977 18195.396484375 0.22 -178.950942993164 31425.779296875 0.38 -196.037170410156 44366.0078125 0.54 -201.402801513672 7493.45556640625 0.09 -211.03645324707 526844.25 6.38 -213.640502929688 9425.62890625 0.11 -216.965560913086 144223.203125 1.75 -229.04704284668 521291.78125 6.31 -234.9765625 620313.9375 7.51 -247.057693481445 135150.9375 1.64 -291.002990722656 192032.71875 2.33 -309.012908935547 35465.66796875 0.43 -311.400085449219 10430.2568359375 0.13 -376.881713867188 8704.376953125 0.11 - -RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 -XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 116.995132446289 136892.984375 1.66 @@ -14516,32 +7259,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -100.988975524902 47076.8515625 31.69 -108.061096191406 3763.66381835938 2.53 -109.599235534668 2997.06420898438 2.02 -116.994995117188 3539.68872070312 2.38 -155.010345458984 148573.859375 100 -156.014068603516 18942.033203125 12.75 -157.014785766602 85852.5703125 57.78 -159.085784912109 3452.07983398438 2.32 -169.349212646484 3243.4013671875 2.18 -173.020584106445 4780.51318359375 3.22 -173.584411621094 3040.2529296875 2.05 -175.025650024414 7430.17431640625 5 -193.485229492188 3269.10034179688 2.2 -211.036483764648 4254.63330078125 2.86 -231.051712036133 6051.41162109375 4.07 -234.976608276367 3502.38916015625 2.36 -236.98127746582 5809.45556640625 3.91 - -RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 -XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 100.988975524902 47076.8515625 31.69 @@ -14566,38 +7284,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953 AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. -116.995010375977 152569.53125 1.82 -123.777450561523 8107.2958984375 0.1 -124.999740600586 60736.56640625 0.72 -136.999847412109 264684 3.15 -140.010818481445 98667.4140625 1.17 -140.450241088867 8842.6044921875 0.11 -155.010284423828 8400667 100 -173.020843505859 720799.75 8.58 -178.950073242188 34890.97265625 0.42 -195.501876831055 7862.93017578125 0.09 -196.036972045898 55461.46484375 0.66 -211.036422729492 526707.8125 6.27 -216.965789794922 140906.8125 1.68 -222.872299194336 7800.2646484375 0.09 -229.046951293945 499441.21875 5.95 -229.070068359375 19001.33984375 0.23 -234.976547241211 646214.5 7.69 -247.057281494141 127103.421875 1.51 -257.992340087891 16358.1513671875 0.19 -291.002960205078 215600.65625 2.57 -309.01318359375 13654.2666015625 0.16 -364.542114257812 7702.04541015625 0.09 -404.745391845703 7731.3017578125 0.09 - -RECORD_TITLE: MZ:401.0603 | RT:34.2 | grpid:612 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918 -XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 116.995010375977 152569.53125 1.82 @@ -14628,30 +7315,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 401.060363769531 AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918 XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. -100.988807678223 40817.30859375 25.9 -101.309761047363 3056.51245117188 1.94 -141.789901733398 3405.86743164062 2.16 -155.010375976562 157578.765625 100 -156.01383972168 16251.8291015625 10.31 -157.014694213867 89120.7421875 56.56 -173.020965576172 6775.59033203125 4.3 -175.025650024414 12913.28515625 8.19 -211.03694152832 5124.314453125 3.25 -213.039443969727 4484.9384765625 2.85 -229.047058105469 4443.03955078125 2.82 -231.051651000977 4658.02783203125 2.96 -236.980819702148 4265.56103515625 2.71 -254.277374267578 4000.4482421875 2.54 -373.381866455078 3680.00122070312 2.34 - -RECORD_TITLE: MZ:401.0604 | RT:34.2 | grpid:612 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 401.060363769531 -AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918 -XCMS groupid (grpid): 612 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 100.988807678223 40817.30859375 25.9 @@ -14674,23 +7338,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 404.141937255859 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -136.051010131836 4214.84375 1.66 -136.061798095703 154229.46875 60.57 -137.045776367188 254645.9375 100 -152.028915405273 3706.61962890625 1.46 -176.857574462891 3244.943359375 1.27 -191.558868408203 3635.75805664062 1.43 -215.409362792969 3903.9443359375 1.53 -254.295944213867 4236.8359375 1.66 - -RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 404.141937255859 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 -XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 136.051010131836 4214.84375 1.66 @@ -14706,21 +7354,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -136.061737060547 186923.140625 67.72 -137.045791625977 276035.78125 100 -149.350723266602 2960.25122070312 1.07 -155.559341430664 3138.55590820312 1.14 -207.745498657227 2866.4462890625 1.04 -305.455352783203 3670.34033203125 1.33 - -RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125 -AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 -XCMS groupid (grpid): 618 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 136.061737060547 186923.140625 67.72 @@ -14734,46 +7368,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 625 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 31 -PK$PEAK: m/z int. rel.int. -102.055419921875 29241.109375 5.9 -104.053215026855 36839.7578125 7.44 -109.02864074707 18452.52734375 3.72 -111.270988464355 3561.50805664062 0.72 -116.052536010742 3233.939453125 0.65 -116.070777893066 13699.947265625 2.77 -126.055152893066 96099.703125 19.4 -127.451728820801 3604.42553710938 0.73 -130.050262451172 4331.92431640625 0.87 -132.102096557617 40127.29296875 8.1 -138.054977416992 495429.3125 100 -143.08235168457 5169.75390625 1.04 -144.0654296875 110722.25 22.35 -144.076126098633 5807.7001953125 1.17 -159.075912475586 12614.484375 2.55 -161.074722290039 4780.4208984375 0.96 -163.027908325195 3617.16259765625 0.73 -168.065414428711 104829.1171875 21.16 -171.076583862305 7918.15283203125 1.6 -173.12809753418 6250.19384765625 1.26 -179.168167114258 3541.37573242188 0.71 -186.075805664062 92374.96875 18.65 -187.071105957031 19836.36328125 4 -189.06901550293 20552.5390625 4.15 -189.086181640625 6041.65234375 1.22 -201.086990356445 23055.71875 4.65 -270.140502929688 3485.42749023438 0.7 -276.108459472656 36373.86328125 7.34 -293.534423828125 3759.82836914062 0.76 -302.942840576172 3783.8955078125 0.76 -344.885498046875 3337.09936523438 0.67 - -RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625 -AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 -XCMS groupid (grpid): 625 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 29241.109375 5.9 @@ -14812,26 +7407,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 641 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -101.072120666504 3460.662109375 2.89 -130.050003051758 23700.412109375 19.76 -143.118316650391 6467.0634765625 5.39 -147.076400756836 57435.73046875 47.89 -171.114654541016 3607.89379882812 3.01 -187.107620239258 12488.6435546875 10.41 -212.347091674805 2953.01245117188 2.46 -227.102462768555 13762.5078125 11.47 -244.129257202148 119940.1875 100 -291.886047363281 3740.046875 3.12 -299.767974853516 4064.77465820312 3.39 - 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-RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641 -AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 -XCMS groupid (grpid): 651 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 101.071632385254 21183.01171875 8.79 @@ -14966,26 +7484,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 11 -PK$PEAK: m/z int. rel.int. -102.055618286133 3558.69995117188 20.47 -120.081420898438 3910.62768554688 22.49 -132.10188293457 4685.72998046875 26.95 -139.996002197266 3161.169921875 18.18 -164.107666015625 5133.0185546875 29.52 -169.504211425781 3314.57250976562 19.06 -230.140182495117 3358.00244140625 19.31 -241.255187988281 3994.02172851562 22.97 -243.135986328125 4222.09765625 24.28 -339.154357910156 17388.83984375 100 -387.176788330078 4423.681640625 25.44 - -RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375 -AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 -XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055618286133 3558.69995117188 20.47 @@ -15004,27 +7503,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 422.248962402344 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 12 -PK$PEAK: m/z int. rel.int. -120.080558776855 4530.3798828125 17.86 -132.1025390625 3071.50122070312 12.11 -152.552886962891 3656.74609375 14.41 -164.107437133789 5435.71533203125 21.43 -174.759521484375 3360.31762695312 13.25 -243.135345458984 3760.61889648438 14.82 -244.20588684082 3930.2548828125 15.49 -267.45654296875 4267.03759765625 16.82 -339.155120849609 25369.70703125 100 -404.268035888672 3815.27880859375 15.04 -438.548736572266 3631.70874023438 14.32 -442.898986816406 3885.36962890625 15.31 - -RECORD_TITLE: MZ:422.249 | RT:77.5 | grpid:661 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 422.248962402344 -AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 -XCMS groupid (grpid): 661 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 120.080558776855 4530.3798828125 17.86 @@ -15044,40 +7523,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 664 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -101.071411132812 46732.83203125 5.16 -102.055374145508 88983.625 9.83 -103.054443359375 24983.80859375 2.76 -105.530052185059 3419.52978515625 0.38 -110.183616638184 3628.88647460938 0.4 -120.081016540527 905217.25 100 -129.066268920898 31941.962890625 3.53 -130.049987792969 396376.3125 43.79 -131.049407958984 5914.91162109375 0.65 -147.076416015625 280807.375 31.02 -172.265274047852 3955.26342773438 0.44 -186.091079711914 48435.109375 5.35 -195.076812744141 14915.5986328125 1.65 -204.101287841797 5574.19091796875 0.62 -206.006805419922 3512.30712890625 0.39 -213.086929321289 7143.0380859375 0.79 -223.071517944336 24099.07421875 2.66 -231.111724853516 4500.54296875 0.5 -240.097366333008 25176.005859375 2.78 -241.081497192383 67114.1484375 7.41 -249.123306274414 153377.234375 16.94 -258.108184814453 74684.1171875 8.25 -276.116180419922 4201.1201171875 0.46 -277.118377685547 22414.9140625 2.48 -410.809265136719 3803.65478515625 0.42 - -RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703 -AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 -XCMS groupid (grpid): 664 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071411132812 46732.83203125 5.16 @@ -15110,49 +7556,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 429.136749267578 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 34 -PK$PEAK: m/z int. rel.int. -100.719017028809 3763.74951171875 0.58 -109.076683044434 18840.978515625 2.91 -110.071876525879 18479.02734375 2.85 -112.021873474121 78056.578125 12.04 -114.037590026855 15555.1708984375 2.4 -122.071655273438 7511.3359375 1.16 -126.549896240234 3256.05395507812 0.5 -127.032569885254 457077.0625 70.5 -128.040374755859 648347.875 100 -129.048141479492 51665.93359375 7.97 -136.087417602539 19430.15625 3 -137.09489440918 21665.439453125 3.34 -138.102462768555 31454.048828125 4.85 -139.032348632812 69653.890625 10.74 -140.147064208984 3347.60473632812 0.52 -141.048049926758 132073.6875 20.37 -145.079452514648 3976.85620117188 0.61 -155.081192016602 30549.0234375 4.71 -160.029907226562 30861.3671875 4.76 -164.081466674805 7815.2744140625 1.21 -167.027679443359 6606.12353515625 1.02 -168.059814453125 8062.05712890625 1.24 -169.067153930664 6428.11572265625 0.99 -170.07453918457 153756.453125 23.72 -182.092361450195 359509.125 55.45 -184.108322143555 22293.837890625 3.44 -185.037658691406 81344.8984375 12.55 -208.914321899414 3762.73291015625 0.58 -212.58805847168 3808.69091796875 0.59 -214.064086914062 37700.02734375 5.81 -215.073211669922 13744.177734375 2.12 -216.080032348633 237749.8125 36.67 -217.347595214844 4307.0146484375 0.66 -429.138000488281 48227.66796875 7.44 - -RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 429.136749267578 -AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 -XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.719017028809 3763.74951171875 0.58 @@ -15194,48 +7598,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 429.136657714844 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 33 -PK$PEAK: m/z int. rel.int. -109.076507568359 22044.865234375 3.31 -112.021881103516 66717.8671875 10.01 -114.025039672852 16686.34765625 2.5 -114.03784942627 6451.80712890625 0.97 -122.071868896484 6111.48876953125 0.92 -127.032615661621 440292.4375 66.09 -128.040405273438 666185.875 100 -129.048217773438 59429.23046875 8.92 -136.077117919922 5078.5029296875 0.76 -136.087295532227 17557.265625 2.64 -137.094985961914 34755.11328125 5.22 -138.102890014648 20192.841796875 3.03 -139.032318115234 79038.703125 11.86 -141.048095703125 135454.359375 20.33 -155.081649780273 32676.794921875 4.91 -156.059188842773 3926.3798828125 0.59 -160.030471801758 23645.40234375 3.55 -164.082214355469 5227.69775390625 0.78 -167.027481079102 8476.669921875 1.27 -169.067855834961 4015.56958007812 0.6 -170.074661254883 128845.4375 19.34 -182.092468261719 363728.375 54.6 -184.108291625977 17903.1328125 2.69 -185.037673950195 76403.6640625 11.47 -200.7451171875 3717.48681640625 0.56 -214.064651489258 40731.85546875 6.11 -215.071594238281 30723.140625 4.61 -216.080001831055 235382.03125 35.33 -220.97737121582 4221.736328125 0.63 -328.149810791016 4235.30517578125 0.64 -429.136077880859 48445.8046875 7.27 -429.189208984375 7144.87353515625 1.07 -443.335296630859 3914.4736328125 0.59 - -RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 429.136657714844 -AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 -XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 109.076507568359 22044.865234375 3.31 @@ -15276,47 +7639,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 429.136810302734 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 32 -PK$PEAK: m/z int. rel.int. -100.022125244141 4625.44140625 0.64 -109.076416015625 19346.69921875 2.69 -110.071472167969 8704.068359375 1.21 -110.401245117188 3418.24340820312 0.47 -112.021965026855 87844.1875 12.2 -113.366981506348 3165.77563476562 0.44 -114.024726867676 6157.892578125 0.86 -114.037490844727 8374.06640625 1.16 -122.071517944336 5513.88037109375 0.77 -127.032569885254 459943.3125 63.89 -128.040390014648 719854 100 -129.048110961914 53584.71875 7.44 -131.77490234375 3932.56909179688 0.55 -136.086624145508 26817.744140625 3.73 -137.094833374023 33191.3671875 4.61 -138.102523803711 31406.271484375 4.36 -139.032531738281 85316.6328125 11.85 -140.118148803711 4881.15966796875 0.68 -141.048004150391 152383.03125 21.17 -155.081878662109 42803.56640625 5.95 -156.059112548828 3953.724609375 0.55 -160.029403686523 26025.349609375 3.62 -164.081985473633 6645.40478515625 0.92 -167.027862548828 4613.89794921875 0.64 -170.074584960938 162332.828125 22.55 -182.092346191406 357397.625 49.65 -184.10823059082 20024.080078125 2.78 -185.037933349609 71179.25 9.89 -214.063705444336 40155.98046875 5.58 -215.072799682617 20763.31640625 2.88 -216.080032348633 214835.734375 29.84 -429.137145996094 43531.05078125 6.05 - -RECORD_TITLE: MZ:429.1368 | RT:71.4 | grpid:678 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 429.136810302734 -AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808 -XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 100.022125244141 4625.44140625 0.64 @@ -15356,53 +7679,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808 XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 38 -PK$PEAK: m/z int. rel.int. -107.576271057129 4735.4990234375 0.59 -109.07649230957 21691.41796875 2.68 -110.071670532227 13312.728515625 1.65 -112.021759033203 87364.3046875 10.8 -114.037368774414 16917.806640625 2.09 -115.541198730469 3385.00244140625 0.42 -121.469749450684 3152.97924804688 0.39 -122.07152557373 6929.45947265625 0.86 -126.233474731445 3327.49194335938 0.41 -127.032577514648 527242.625 65.2 -128.040374755859 808653.5 100 -129.048263549805 64529.76171875 7.98 -129.066558837891 4622.013671875 0.57 -136.077026367188 5215.736328125 0.64 -136.086959838867 22264.021484375 2.75 -137.094802856445 40026.484375 4.95 -138.102523803711 30174.3828125 3.73 -139.032348632812 74597.046875 9.22 -140.118377685547 5621.3935546875 0.7 -141.04801940918 154674.65625 19.13 -142.019592285156 3923.31298828125 0.49 -155.081085205078 37450.2578125 4.63 -158.311553955078 3326.94677734375 0.41 -160.030166625977 29954.84375 3.7 -160.364395141602 3934.6845703125 0.49 -164.08171081543 7851.50390625 0.97 -167.027648925781 17623.96875 2.18 -168.05908203125 4920.30078125 0.61 -170.07453918457 172543.546875 21.34 -182.092407226562 422166.375 52.21 -184.107681274414 29921.416015625 3.7 -185.037811279297 103199.3671875 12.76 -192.237030029297 4258.80029296875 0.53 -214.064086914062 41890.56640625 5.18 -215.072387695312 30280.93359375 3.74 -216.080032348633 273273.9375 33.79 -429.138336181641 53041.6484375 6.56 -429.190673828125 6378.42626953125 0.79 - -RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422 -AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808 -XCMS groupid (grpid): 678 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 107.576271057129 4735.4990234375 0.59 @@ -15448,25 +7725,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 699 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -114.550689697266 3498.04321289062 3.12 -126.055046081543 4136.9013671875 3.69 -198.05632019043 3261.10668945312 2.91 -211.105438232422 20831.2734375 18.6 -238.933578491211 3566.369140625 3.18 -308.157409667969 49625.7265625 44.32 -308.725555419922 3355.22119140625 3 -391.194641113281 36035.12109375 32.18 -419.187896728516 22114.62890625 19.75 -436.216918945312 111983.46875 100 - -RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594 -AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 -XCMS groupid (grpid): 699 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 114.550689697266 3498.04321289062 3.12 @@ -15484,25 +7743,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. -132.101959228516 26250.365234375 82.02 -147.764419555664 3555.626953125 11.11 -173.128616333008 14910.4609375 46.59 -219.134216308594 19101.32421875 59.68 -237.121032714844 7274.22998046875 22.73 -241.079193115234 6411.599609375 20.03 -272.117065429688 3352.75439453125 10.48 -338.132080078125 19161.25 59.87 -434.605041503906 3691.54809570312 11.53 -437.200073242188 32005.328125 100 - -RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047 -AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 -XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 132.101959228516 26250.365234375 82.02 @@ -15520,32 +7761,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 437.260040283203 AC$CHROMATOGRAPHY: RETENTION_TIME 82.86993 XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. -101.581962585449 3264.87109375 10.21 -116.071166992188 3482.65063476562 10.89 -132.102020263672 19473.271484375 60.91 -140.506622314453 3661.59790039062 11.45 -166.32194519043 3513.9169921875 10.99 -173.128753662109 15184.3408203125 47.5 -190.630355834961 3462.4130859375 10.83 -219.134170532227 18775.388671875 58.73 -223.021774291992 3237.18212890625 10.13 -237.121124267578 13793.3681640625 43.15 -241.079345703125 14506.5341796875 45.38 -272.986541748047 3474.1796875 10.87 -298.806793212891 3269.32861328125 10.23 -319.409149169922 3631.1552734375 11.36 -328.813140869141 3904.8525390625 12.21 -338.132141113281 23234.115234375 72.68 -437.202575683594 31969.298828125 100 - -RECORD_TITLE: MZ:437.26 | RT:82.9 | grpid:705 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 437.260040283203 -AC$CHROMATOGRAPHY: RETENTION_TIME 82.86993 -XCMS groupid (grpid): 705 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.581962585449 3264.87109375 10.21 @@ -15570,19 +7786,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -173.128677368164 4687.68310546875 10.24 -242.185913085938 4649.87841796875 10.16 -431.172515869141 3883.38818359375 8.48 -452.188873291016 45768.69140625 100 - -RECORD_TITLE: MZ:452.1902 | RT:112.8 | grpid:739 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297 -AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 -XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 173.128677368164 4687.68310546875 10.24 @@ -15594,22 +7798,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. -102.97029876709 3784.47021484375 9.16 -104.049896240234 3122.90185546875 7.56 -116.335182189941 3076.12817382812 7.45 -116.576026916504 2942.82885742188 7.12 -173.128372192383 19179.625 46.43 -183.460662841797 3233.1337890625 7.83 -452.1904296875 41310.8359375 100 - -RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297 -AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 -XCMS groupid (grpid): 739 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 9.16 @@ -15624,21 +7813,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -112.037246704102 77182.6015625 4.57 -150.591278076172 5008.4482421875 0.3 -153.052520751953 54224.6796875 3.21 -194.079025268555 6284.025390625 0.37 -224.089447021484 78458.5234375 4.65 -242.099761962891 1689058.875 100 - -RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344 -AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 -XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 112.037246704102 77182.6015625 4.57 @@ -15652,24 +7827,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. -108.938446044922 3487.57153320312 0.29 -110.10814666748 3973.40063476562 0.33 -112.037155151367 50994.21484375 4.27 -143.304336547852 4037.703125 0.34 -153.052108764648 29027.23828125 2.43 -194.078918457031 4671.78271484375 0.39 -224.089462280273 48872.16015625 4.09 -242.09977722168 1194436.5 100 -483.839416503906 4609.6552734375 0.39 - -RECORD_TITLE: MZ:461.2099 | RT:77.5 | grpid:757 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344 -AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 -XCMS groupid (grpid): 757 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 108.938446044922 3487.57153320312 0.29 @@ -15686,48 +7844,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 XCMS groupid (grpid): 759 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 33 -PK$PEAK: m/z int. rel.int. -102.055290222168 25408.091796875 7.69 -114.073616027832 4833.80419921875 1.46 -115.087074279785 4629.81689453125 1.4 -116.070701599121 7154.1357421875 2.16 -118.086708068848 16256.9169921875 4.92 -120.065902709961 45274.0078125 13.7 -127.086898803711 6351.52294921875 1.92 -129.102325439453 330451.9375 100 -130.050109863281 20902.541015625 6.33 -139.086563110352 4282.58251953125 1.3 -141.065887451172 19794.552734375 5.99 -143.081634521484 4180.470703125 1.27 -145.060836791992 12183.693359375 3.69 -155.082183837891 6239.6240234375 1.89 -155.117782592773 16064.8671875 4.86 -157.097106933594 126526.3125 38.29 -159.076431274414 88771.7109375 26.86 -169.824691772461 3394.9814453125 1.03 -173.09196472168 47060.4453125 14.24 -175.107482910156 14841.31640625 4.49 -183.076766967773 6105.44970703125 1.85 -183.113021850586 14382.08203125 4.35 -187.071426391602 43003.76171875 13.01 -187.107849121094 41273.53125 12.49 -191.102890014648 6334.61572265625 1.92 -215.102142333984 27825.716796875 8.42 -252.097564697266 4154.2255859375 1.26 -262.139984130859 4305.97509765625 1.3 -270.107604980469 18771.7109375 5.68 -272.124145507812 107939.2109375 32.66 -274.102722167969 5811.99951171875 1.76 -288.119079589844 46286.41015625 14.01 -359.028900146484 14643.9267578125 4.43 - -RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156 -AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 -XCMS groupid (grpid): 759 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 102.055290222168 25408.091796875 7.69 @@ -15768,40 +7885,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 476.186828613281 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 25 -PK$PEAK: m/z int. rel.int. -102.055404663086 20465.25 11.34 -102.06177520752 3275.78784179688 1.82 -103.278198242188 3364.96044921875 1.86 -112.885681152344 3330.005859375 1.85 -116.070892333984 18159.37890625 10.06 -126.054763793945 43490.20703125 24.1 -127.058601379395 15861.7431640625 8.79 -130.049987792969 19434.638671875 10.77 -131.052932739258 3582.9775390625 1.99 -138.054931640625 180482.1875 100 -139.058502197266 99697.390625 55.24 -144.065490722656 49917.9921875 27.66 -145.068832397461 21013.943359375 11.64 -148.06037902832 60128.3203125 33.32 -149.063781738281 16193.435546875 8.97 -164.992126464844 3413.22827148438 1.89 -168.065734863281 34263.20703125 18.98 -169.069137573242 19527.5078125 10.82 -186.076034545898 28047.16015625 15.54 -187.079391479492 15926.552734375 8.82 -218.489898681641 3360.4560546875 1.86 -276.075775146484 5057.33740234375 2.8 -292.791442871094 3937.0400390625 2.18 -302.142669677734 24162.619140625 13.39 -396.660095214844 3955.03051757812 2.19 - -RECORD_TITLE: MZ:476.1868 | RT:81.2 | grpid:787 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 476.186828613281 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 -XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.055404663086 20465.25 11.34 @@ -15834,37 +7918,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 476.186981201172 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. -102.055328369141 20673.876953125 11.67 -116.070785522461 22201.716796875 12.53 -126.055053710938 32399.587890625 18.28 -127.058502197266 7502.18603515625 4.23 -130.050018310547 7830.02587890625 4.42 -138.055023193359 177192.3125 100 -139.058303833008 75495.484375 42.61 -144.065582275391 48090.71875 27.14 -145.068878173828 14527.271484375 8.2 -148.060287475586 50748.44140625 28.64 -149.064025878906 19258.330078125 10.87 -168.065933227539 29146.37890625 16.45 -169.068939208984 18230.23046875 10.29 -186.076019287109 17442.25 9.84 -187.079437255859 19129.1875 10.8 -199.405822753906 3979.18115234375 2.25 -241.122634887695 3873.60595703125 2.19 -259.666381835938 4058.85961914062 2.29 -267.132629394531 3835.806640625 2.16 -276.075805664062 5290.05908203125 2.99 -301.139099121094 8046.48291015625 4.54 -302.141845703125 19948.310546875 11.26 - -RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 476.186981201172 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 -XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055328369141 20673.876953125 11.67 @@ -15894,37 +7948,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. -102.055328369141 22602.8671875 8.37 -103.568260192871 3338.787109375 1.24 -109.02855682373 5442.65234375 2.02 -116.07088470459 19897.814453125 7.37 -117.074157714844 4382.4052734375 1.62 -126.055374145508 51406.1171875 19.04 -127.058456420898 22398.7109375 8.3 -130.050048828125 22067.697265625 8.17 -138.054916381836 269978.96875 100 -139.058486938477 126771.1875 46.96 -144.065582275391 61227.703125 22.68 -145.069046020508 33886.6875 12.55 -148.060440063477 91076.7421875 33.73 -149.064071655273 26683.80078125 9.88 -168.065292358398 40215.578125 14.9 -169.069198608398 34653.2890625 12.84 -186.076416015625 39170.015625 14.51 -187.079940795898 24879.5 9.22 -301.139862060547 19206.294921875 7.11 -302.141815185547 33403.7578125 12.37 -360.640808105469 4196.35400390625 1.55 -480.125091552734 3905.12133789062 1.45 - -RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 -XCMS groupid (grpid): 787 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055328369141 22602.8671875 8.37 @@ -15954,21 +7978,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 487.177612304688 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. -103.690208435059 5716.66162109375 0.05 -112.050834655762 10987300 100 -174.621200561523 5244.80419921875 0.05 -200.266555786133 5990.37744140625 0.05 -244.092468261719 104115.34375 0.95 -448.8837890625 6051.86181640625 0.06 - -RECORD_TITLE: MZ:487.1776 | RT:66.7 | grpid:812 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 487.177612304688 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 -XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 103.690208435059 5716.66162109375 0.05 @@ -15982,18 +7992,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908 XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. -112.050857543945 12582074 100 -244.092895507812 124155.421875 0.99 -294.906677246094 6473.75732421875 0.05 - -RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312 -AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908 -XCMS groupid (grpid): 812 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 112.050857543945 12582074 100 @@ -16004,46 +8003,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 31 -PK$PEAK: m/z int. rel.int. -102.055335998535 154721.296875 15 -102.392883300781 3496.21337890625 0.34 -108.04434967041 4591.63720703125 0.45 -109.028770446777 37006.1171875 3.59 -112.050483703613 5202.08544921875 0.5 -114.055534362793 7487.91796875 0.73 -116.070945739746 152841.71875 14.82 -126.055137634277 384054.9375 37.24 -127.038932800293 16765.65234375 1.63 -130.049896240234 134547.890625 13.05 -131.064346313477 4367.2939453125 0.42 -133.538024902344 3557.1923828125 0.34 -134.355972290039 4310.93603515625 0.42 -138.054977416992 1031208.0625 100 -140.379119873047 4150.32763671875 0.4 -144.054061889648 6955.7412109375 0.67 -144.065582275391 279825.71875 27.14 -148.060394287109 517862.25 50.22 -168.051147460938 6748.05224609375 0.65 -168.065536499023 166781.046875 16.17 -186.076080322266 123645.5625 11.99 -219.097274780273 9423.3818359375 0.91 -230.102645874023 6362.16259765625 0.62 -258.096160888672 9424.5302734375 0.91 -285.323272705078 4496.87939453125 0.44 -291.116821289062 6737.97021484375 0.65 -301.107269287109 5462.4970703125 0.53 -301.138977050781 93043.8828125 9.02 -319.864624023438 4290.947265625 0.42 -329.134429931641 7357.294921875 0.71 -426.685913085938 4104.65283203125 0.4 - -RECORD_TITLE: MZ:494.1976 | RT:49.9 | grpid:830 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938 -AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 -XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055335998535 154721.296875 15 @@ -16082,44 +8042,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946 XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 29 -PK$PEAK: m/z int. rel.int. -101.02392578125 4665.49853515625 0.46 -102.05541229248 139830.640625 13.9 -108.044906616211 7338.142578125 0.73 -109.028587341309 34949.8125 3.47 -110.060516357422 4515.4990234375 0.45 -114.055053710938 8607.400390625 0.86 -116.070930480957 143212.125 14.24 -126.055122375488 382392.125 38.01 -127.039169311523 22511.798828125 2.24 -130.049911499023 114702.28125 11.4 -136.169921875 4170.79638671875 0.41 -138.054992675781 1006045.75 100 -144.065567016602 271017.65625 26.94 -148.060394287109 530132.8125 52.69 -150.054046630859 3918.6318359375 0.39 -168.065612792969 182116.0625 18.1 -186.076141357422 123048.53125 12.23 -197.289779663086 4408.47607421875 0.44 -219.09797668457 7606.20068359375 0.76 -230.102798461914 9371.7431640625 0.93 -239.558517456055 4159.935546875 0.41 -258.096801757812 15609.2587890625 1.55 -291.118927001953 8675.626953125 0.86 -301.139556884766 84987.3046875 8.45 -302.220367431641 3734.84155273438 0.37 -329.133361816406 18578.4765625 1.85 -332.25048828125 4750.3056640625 0.47 -342.581665039062 3982.03881835938 0.4 -376.824645996094 3809.353515625 0.38 - -RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938 -AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946 -XCMS groupid (grpid): 830 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 101.02392578125 4665.49853515625 0.46 @@ -16156,42 +8079,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 498.168731689453 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 27 -PK$PEAK: m/z int. rel.int. -110.071174621582 19027.2734375 1.64 -113.020904541016 9368.123046875 0.81 -126.054611206055 5812.5556640625 0.5 -127.031745910645 4190.18701171875 0.36 -136.075302124023 22934.310546875 1.98 -137.078796386719 9176.759765625 0.79 -138.054428100586 23509.2890625 2.03 -148.036193847656 6227.35693359375 0.54 -170.04133605957 5330.70458984375 0.46 -186.075622558594 4476.88330078125 0.39 -208.057647705078 61292.54296875 5.3 -210.997604370117 4414.2978515625 0.38 -214.955703735352 4026.87036132812 0.35 -226.068435668945 138242.484375 11.95 -236.147445678711 7551.0751953125 0.65 -241.538787841797 4289.0048828125 0.37 -279.094696044922 23287.87890625 2.01 -297.103424072266 4021.5634765625 0.35 -298.089477539062 604584.8125 52.24 -313.098754882812 4193.3427734375 0.36 -323.121063232422 447545.03125 38.67 -351.115936279297 177400.859375 15.33 -368.141418457031 7687.5947265625 0.66 -369.126556396484 840579.1875 72.63 -452.164520263672 46214.9140625 3.99 -480.158355712891 21752.802734375 1.88 -498.169158935547 1157278.375 100 - -RECORD_TITLE: MZ:498.1687 | RT:81.2 | grpid:840 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 498.168731689453 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 -XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 110.071174621582 19027.2734375 1.64 @@ -16226,36 +8114,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 21 -PK$PEAK: m/z int. rel.int. -106.049766540527 6611.89404296875 0.52 -110.071022033691 19734.185546875 1.56 -113.020729064941 9306.251953125 0.74 -136.075790405273 30731.45703125 2.43 -138.054565429688 21605.92578125 1.71 -167.347625732422 4180.2548828125 0.33 -180.837631225586 3948.50952148438 0.31 -184.057907104492 8015.86474609375 0.63 -208.058547973633 55579.5703125 4.39 -226.046966552734 7511.52294921875 0.59 -226.068435668945 155661.140625 12.3 -236.14729309082 4748.50634765625 0.38 -279.094757080078 26303.89453125 2.08 -298.089416503906 625621.25 49.43 -323.121215820312 485592.5 38.36 -351.116119384766 216191.140625 17.08 -368.143646240234 8117.44580078125 0.64 -369.126617431641 931572.6875 73.6 -452.164489746094 61435.125 4.85 -480.157287597656 16194.7509765625 1.28 -498.169281005859 1265792.25 100 - -RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 -XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 106.049766540527 6611.89404296875 0.52 @@ -16284,28 +8143,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 498.169708251953 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. -101.778099060059 3795.03295898438 25.33 -109.610725402832 3484.1552734375 23.26 -159.81298828125 3442.19995117188 22.98 -188.469665527344 3955.94091796875 26.41 -195.686859130859 3936.31909179688 26.27 -200.988327026367 3759.4541015625 25.09 -244.78190612793 4454.5654296875 29.73 -276.721008300781 3612.77392578125 24.12 -296.157531738281 4649.9521484375 31.04 -308.5830078125 4018.92358398438 26.83 -311.841857910156 3540.38208007812 23.63 -369.124267578125 5257.81591796875 35.1 -498.169372558594 14981.3701171875 100 - -RECORD_TITLE: MZ:498.1697 | RT:81.3 | grpid:840 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 498.169708251953 -AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 -XCMS groupid (grpid): 840 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 101.778099060059 3795.03295898438 25.33 @@ -16326,23 +8164,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. -118.086380004883 7052.74462890625 0.36 -119.035583496094 4770.26611328125 0.24 -137.045806884766 1959734 100 -143.80290222168 3752.88916015625 0.19 -185.164245605469 6015.66552734375 0.31 -188.177719116211 3627.47534179688 0.19 -231.17024230957 75057.1484375 3.83 -473.909973144531 4030.2705078125 0.21 - -RECORD_TITLE: MZ:499.2504 | RT:129.3 | grpid:843 | file:1 -MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516 -AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 -XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 118.086380004883 7052.74462890625 0.36 @@ -16358,7 +8180,7 @@ MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558 XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.034912109375 5403.05908203125 0.28 @@ -16366,15 +8188,3 @@ 137.045791625977 1921419.375 100 231.170379638672 79803.1953125 4.15 -RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 -MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516 -AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558 -XCMS groupid (grpid): 843 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.0 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. -110.034912109375 5403.05908203125 0.28 -118.08659362793 4443.796875 0.23 -137.045791625977 1921419.375 100 -231.170379638672 79803.1953125 4.15 -