Mercurial > repos > tomnl > mspurity_dimspredictpuritysingle
diff test-data/createMSP_output_av_all.msp @ 1:92dbd3a31caf draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit e67cf7a95ce430d1d373c03992a615da2f3eeeb1
| author | tomnl |
|---|---|
| date | Tue, 04 Jun 2019 10:38:28 -0400 |
| parents | fc9bb7e49a3a |
| children | a90832e6acb2 |
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--- a/test-data/createMSP_output_av_all.msp Fri May 24 09:02:25 2019 -0400 +++ b/test-data/createMSP_output_av_all.msp Tue Jun 04 10:38:28 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 -