Mercurial > repos > tomnl > mspurity_createmsp
diff test-data/createMSP_output_av_intra.msp @ 12:5dd61e94d70d draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea
| author | tomnl |
|---|---|
| date | Fri, 13 Sep 2019 11:53:46 -0400 |
| parents | 6d1312ad450c |
| children | 70257c77ea04 |
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--- a/test-data/createMSP_output_av_intra.msp Thu Jun 27 12:34:09 2019 -0400 +++ b/test-data/createMSP_output_av_intra.msp Fri Sep 13 11:53:46 2019 -0400 @@ -1,86 +1,86 @@ -RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:1 +RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 112.050888061523 440629.6875 100 -RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:2 +RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050880432129 565117.25 100 126.53768157959 2499.31469726562 0.44 -RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:1 +RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 113.034782409668 13262784 100 -RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:2 +RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.999992370605 67035.0703125 0.84 113.034805297852 7964904.5 100 -RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:1 +RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016784667969 5682.14404296875 3.8 116.070899963379 149471.265625 100 116.10725402832 6152.61499023438 4.12 -RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:2 +RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016510009766 3662.43212890625 2.21 116.070892333984 165623.640625 100 116.107261657715 6898.55065917969 4.17 -RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 +RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102035522461 273406.25 100 -RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:2 +RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102035522461 402822.6875 100 -RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 +RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 104.860054016113 30638.400390625 0.18 @@ -96,11 +96,11 @@ 138.030548095703 43127.65234375 0.26 154.112442016602 2006.76232910156 0.01 -RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:2 +RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 109.06566619873 2550.77392578125 0.04 @@ -113,32 +113,32 @@ 138.029312133789 2125.6455078125 0.03 159.283874511719 2343.61376953125 0.04 -RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 +RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 110.060348510742 36283.7578125 6.69 110.072189331055 8668.18530273438 1.6 138.054916381836 542459.3125 100 -RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:2 +RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 110.060356140137 32966.80859375 8.97 138.054885864258 367633.15625 100 -RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:1 +RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.035133361816 4197.11962890625 1.03 @@ -149,11 +149,11 @@ 131.267166137695 2650.74243164062 0.65 138.049896240234 408864.25 100 -RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:2 +RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 111.032066345215 4279.24560546875 0.77 @@ -162,11 +162,11 @@ 137.396865844727 3584.59228515625 0.64 138.05012512207 558628.8125 100 -RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:1 +RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 108.959754943848 2408.8056640625 0.09 @@ -174,21 +174,21 @@ 140.068115234375 2649786.75 100 143.032638549805 2735.88037109375 0.1 -RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:2 +RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 114.089164733887 856653.625 10.81 140.068130493164 7923872 100 -RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:1 +RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.021820068359 11993.6435546875 1 @@ -206,11 +206,11 @@ 147.075866699219 2905.49487304688 0.24 150.785629272461 2500.5302734375 0.21 -RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:2 +RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 100.021903991699 25367.83984375 0.29 @@ -226,11 +226,11 @@ 146.059906005859 12109.3056640625 0.14 146.117530822754 8768827.90625 100 -RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 +RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 101.071262359619 3886.935546875 0.12 @@ -250,11 +250,11 @@ 147.112770080566 13741.1342773438 0.41 160.075386047363 7738.67065429688 0.23 -RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:2 +RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.071437835693 3147.69982910156 0.1 @@ -277,11 +277,11 @@ 152.669158935547 2885.892578125 0.09 160.076179504395 3540.6630859375 0.11 -RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:1 +RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 102.001251220703 418360.65625 27.27 @@ -300,11 +300,11 @@ 148.042633056641 1333085.75 86.9 160.701766967773 2493.13793945312 0.16 -RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:2 +RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.00122833252 571447.9375 28.8 @@ -320,11 +320,11 @@ 148.042617797852 1724357.375 86.91 157.48600769043 2885.98486328125 0.15 -RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 +RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.016586303711 38437.609375 1.57 @@ -350,11 +350,11 @@ 153.007186889648 12562.2216796875 0.51 158.012786865234 17251.59375 0.7 -RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:2 +RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.0166015625 32986.94921875 1.39 @@ -380,11 +380,11 @@ 153.007202148438 10810.724609375 0.45 158.012619018555 19154.71875 0.81 -RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 +RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.579109191895 20766.212890625 0.29 @@ -405,11 +405,11 @@ 150.127395629883 4024.62670898438 0.06 155.097625732422 22783.2734375 0.32 -RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:2 +RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 102.055393218994 2337654.50390625 28.72 @@ -431,11 +431,11 @@ 150.112060546875 5071.3125 0.06 150.128646850586 2830.20849609375 0.03 -RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:1 +RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 100.120269775391 2219.037109375 0.05 @@ -470,11 +470,11 @@ 158.011642456055 3504.88745117188 0.08 168.04069519043 26535.353515625 0.6 -RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:2 +RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 107.08570098877 6882.98583984375 0.3 @@ -490,11 +490,11 @@ 153.127418518066 11725.7854003906 0.52 154.024642944336 1115687.625 49.28 -RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:1 +RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.071613311768 231401.40625 50.67 @@ -505,11 +505,11 @@ 157.080718994141 81711.703125 17.89 157.097686767578 8786.46240234375 1.92 -RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:2 +RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 110.071636199951 235131.21875 47.69 @@ -519,11 +519,11 @@ 139.086585998535 11337.1794433594 2.3 157.080718994141 79274.4609375 16.08 -RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:1 +RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.091850280762 34783.19921875 10.7 @@ -538,11 +538,11 @@ 158.153823852539 69871.78125 21.49 159.077056884766 3031.5615234375 0.93 -RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:2 +RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 102.091728210449 38012.30078125 14 @@ -559,32 +559,32 @@ 159.076904296875 3193.85131835938 1.18 159.090621948242 2369.67138671875 0.87 -RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:1 +RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 113.554153442383 2184.888671875 0.2 164.930191040039 1087757.25 100 165.09033203125 2780.28442382812 0.26 -RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:2 +RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 140.266235351562 2726.23486328125 0.26 164.930282592773 1068471.625 100 -RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 +RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 103.047622680664 7486.65576171875 0.25 @@ -609,11 +609,11 @@ 165.054588317871 150700.666015625 5.05 165.091033935547 3725.4970703125 0.12 -RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:2 +RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.539291381836 3935.75927734375 0.04 @@ -633,11 +633,11 @@ 164.070022583008 30664.130859375 0.3 165.054534912109 567130.625 5.55 -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 +RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 107.060668945312 13947.8642578125 0.27 @@ -649,11 +649,11 @@ 153.075119018555 9385.91162109375 0.18 170.092407226562 1208969.5 23.27 -RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:2 +RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 107.060707092285 15373.5869140625 0.26 @@ -665,11 +665,11 @@ 153.065475463867 16002.173828125 0.27 170.092330932617 1292886.25 21.84 -RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:1 +RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 105.042701721191 18699.494140625 1.23 @@ -681,11 +681,11 @@ 161.032012939453 5340.20654296875 0.35 178.058624267578 1521016.25 100 -RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:2 +RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 105.042724609375 14917.9775390625 0.99 @@ -697,11 +697,11 @@ 178.058654785156 1500183.125 100 182.990447998047 3695.43188476562 0.25 -RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 +RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054737091064 89136.0625 1.38 @@ -717,11 +717,11 @@ 165.054565429688 2610728.125 40.34 182.081016540527 250897.15625 3.88 -RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:2 +RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054626464844 137720.703125 2.02 @@ -737,11 +737,11 @@ 165.054588317871 3915205.25 57.47 182.081062316895 362055.0546875 5.31 -RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:1 +RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 115.086784362793 8240.8359375 2.82 @@ -756,11 +756,11 @@ 189.123382568359 82376.6484375 28.2 189.135848999023 52375.484375 17.93 -RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:2 +RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 115.08699798584 16498.677734375 14.45 @@ -778,11 +778,11 @@ 189.159866333008 3757.07299804688 3.29 207.453216552734 2729.31713867188 2.39 -RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:1 +RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055397033691 6061.30029296875 0.19 @@ -797,11 +797,11 @@ 191.040267944336 3217774.75 100 191.076446533203 999525 31.06 -RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:2 +RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 3442.68041992188 4.92 @@ -814,22 +814,22 @@ 181.562118530273 2402.322265625 3.43 193.007995605469 2239.99389648438 3.2 -RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:1 +RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 103.315864562988 2078.95581054688 54.54 158.081451416016 3618.328125 94.92 194.032531738281 3812.11279296875 100 -RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:2 +RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 125.504974365234 2372.77172851562 68.39 @@ -838,11 +838,11 @@ 158.080490112305 2836.72119140625 81.76 194.032562255859 3469.51000976562 100 -RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:1 +RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 117.042617797852 6342.0810546875 0.31 @@ -859,11 +859,11 @@ 200.040573120117 2027070.25 100 207.421112060547 3210.24487304688 0.16 -RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:2 +RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 @@ -879,11 +879,11 @@ 183.013336181641 3542.32104492188 0.17 200.040573120117 2105842.25 100 -RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:1 +RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 116.071155548096 20653.5434570312 5.02 @@ -905,11 +905,11 @@ 203.152862548828 19752.5390625 4.8 204.817932128906 6029.38134765625 1.46 -RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:2 +RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 116.07096862793 14099.0009765625 6.95 @@ -918,11 +918,11 @@ 161.095993041992 10988.53515625 5.42 203.152351379395 9337.64099121094 4.61 -RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:1 +RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.039367675781 4378.82373046875 0.71 @@ -936,11 +936,11 @@ 162.07600402832 4448.66784667969 0.72 204.122970581055 616905.6875 100 -RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:2 +RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 101.024070739746 2549.65844726562 0.05 @@ -968,11 +968,11 @@ 186.56770324707 2513.05346679688 0.05 204.122985839844 4792410.6953125 100 -RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:2 +RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055213928223 14664.9248046875 10.68 @@ -995,11 +995,11 @@ 207.098617553711 2919.48852539062 2.13 207.174377441406 3961.92211914062 2.88 -RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:2 +RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.022003173828 18210.814453125 0.48 @@ -1017,31 +1017,31 @@ 197.093124389648 3679.029296875 0.1 214.064468383789 307880.84375 8.16 -RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:1 +RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 159.066215515137 3238.22875976562 37.5 218.138641357422 8636.0166015625 100 -RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:2 +RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 129.054916381836 3304.31335449219 22.97 218.138702392578 14387.341796875 100 -RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:1 +RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 117.065925598145 4331.37890625 0.21 @@ -1062,11 +1062,11 @@ 219.133941650391 199327.734375 9.85 219.174087524414 297299.6875 14.7 -RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:2 +RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 105.063270568848 4203.001953125 0.18 @@ -1087,11 +1087,11 @@ 219.174209594727 327119.375 13.88 222.249847412109 3721.74389648438 0.16 -RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:1 +RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 109.063865661621 3976.69848632812 0.09 @@ -1132,11 +1132,11 @@ 227.113647460938 218042 5.06 227.117202758789 104483.0078125 2.43 -RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:2 +RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 109.063323974609 4221.65771484375 0.09 @@ -1179,11 +1179,11 @@ 227.113571166992 237832.515625 4.85 227.117202758789 149649.421875 3.05 -RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 +RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 114.055233001709 73183.349609375 6.61 @@ -1198,11 +1198,11 @@ 183.112739562988 113964.578125 10.29 229.15461730957 1107156.0546875 100 -RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:2 +RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 114.055229187012 60647.390625 5.08 @@ -1218,11 +1218,11 @@ 183.11270904541 141906.015625 11.88 229.154541015625 1194618.0703125 100 -RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:1 +RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 100.23999786377 2375.47680664062 3.67 @@ -1243,11 +1243,11 @@ 230.157638549805 8235.0732421875 12.73 252.623626708984 2589.5390625 4 -RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:2 +RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 103.442092895508 2566.20703125 3.91 @@ -1267,11 +1267,11 @@ 230.138244628906 65551.83984375 100 230.155090332031 8631.9453125 13.17 -RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:1 +RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 111.466903686523 3197.19702148438 13.95 @@ -1282,11 +1282,11 @@ 185.16487121582 4451.75 19.42 231.170959472656 13349.1865234375 58.23 -RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:2 +RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 116.427024841309 2544.30590820312 8.85 @@ -1296,11 +1296,11 @@ 231.170867919922 12690.720703125 44.13 242.216293334961 3109.39599609375 10.81 -RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 +RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 101.071445465088 51549.6220703125 22.16 @@ -1314,11 +1314,11 @@ 215.139007568359 48739.20703125 20.95 233.149719238281 36277.1650390625 15.6 -RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:2 +RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.055397033691 51696.87890625 22.8 @@ -1330,11 +1330,11 @@ 215.139099121094 40721.81640625 17.96 233.149711608887 37191.212890625 16.41 -RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:1 +RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 104.992713928223 340494.65625 100 @@ -1348,11 +1348,11 @@ 204.922775268555 61411.63671875 18.04 216.667694091797 2451.92456054688 0.72 -RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:2 +RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.992698669434 416298.96875 100 @@ -1365,11 +1365,11 @@ 186.99592590332 4615.99462890625 1.11 204.922622680664 49536.19921875 11.9 -RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:1 +RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.847290039062 7233.47998046875 0.33 @@ -1381,11 +1381,11 @@ 183.691345214844 6732.88623046875 0.31 245.160766601562 16266.2109375 0.75 -RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:2 +RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 103.039436340332 8101.8408203125 0.42 @@ -1398,11 +1398,11 @@ 245.160354614258 20578.3828125 1.06 269.657653808594 5373.13623046875 0.28 -RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:1 +RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 100.075866699219 14307.3046875 1.48 @@ -1445,11 +1445,11 @@ 246.142868041992 33020.84375 3.42 246.180923461914 44765.84375 4.63 -RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:2 +RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 100.076126098633 13507.232421875 1.34 @@ -1493,11 +1493,11 @@ 246.202621459961 5074.580078125 0.5 262.875 3137.12841796875 0.31 -RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 +RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 138.091659545898 13378.8500976562 21.8 @@ -1505,11 +1505,11 @@ 229.118995666504 14858.046875 24.21 247.129051208496 17786.4794921875 28.98 -RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:2 +RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 155.117858886719 15192.2561035156 20.49 @@ -1517,11 +1517,11 @@ 229.11840057373 15723.8720703125 21.21 247.128791809082 21589.623046875 29.12 -RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:1 +RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.417434692383 3012.53979492188 0.25 @@ -1552,11 +1552,11 @@ 249.095581054688 864044.125 71.73 256.981597900391 3960.87768554688 0.33 -RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:2 +RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 102.05534362793 5758.3828125 0.61 @@ -1584,11 +1584,11 @@ 232.069076538086 151738.125 16.14 249.095672607422 689680.875 73.34 -RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:1 +RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 107.091743469238 2954.37670898438 3.89 @@ -1602,11 +1602,11 @@ 235.118896484375 4956.2041015625 6.52 253.152420043945 75993.6953125 100 -RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:2 +RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 107.339874267578 2320.88403320312 2.8 @@ -1623,11 +1623,11 @@ 235.118835449219 4806.6279296875 5.81 253.152038574219 82753.3125 100 -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 +RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.07137298584 159622.4765625 36.51 @@ -1652,11 +1652,11 @@ 260.160217285156 128216.2578125 29.33 260.196762084961 14821.4155273438 3.39 -RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:2 +RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.071388244629 70008.265625 9.52 @@ -1679,11 +1679,11 @@ 260.160171508789 46796.5615234375 6.36 260.196014404297 27617.501953125 3.76 -RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:1 +RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 104.229377746582 2670.97973632812 20.32 @@ -1701,11 +1701,11 @@ 199.108200073242 13146.6943359375 100 215.066757202148 2878.05126953125 21.89 -RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:2 +RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 15.73 @@ -1721,11 +1721,11 @@ 199.107574462891 15989.814453125 100 263.089477539062 2743.9130859375 17.16 -RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:1 +RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 100.917625427246 6046.6025390625 8.42 @@ -1752,11 +1752,11 @@ 221.051132202148 15837.3603515625 22.05 265.072113037109 5118.56787109375 7.13 -RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:2 +RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 100.917533874512 5757.15771484375 7.77 @@ -1780,11 +1780,11 @@ 221.050872802734 15376.314453125 20.75 265.073425292969 5123.87353515625 6.91 -RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:1 +RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 104.992698669434 3048620 100 @@ -1804,11 +1804,11 @@ 269.039306640625 5043.013671875 0.17 269.111785888672 15881.720703125 0.52 -RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:2 +RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 104.992706298828 1722148.25 100 @@ -1831,11 +1831,11 @@ 273.454193115234 2715.39135742188 0.16 276.519256591797 3091.81103515625 0.18 -RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:1 +RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 100.076187133789 11787.0771484375 1.58 @@ -1883,11 +1883,11 @@ 255.14493560791 202720.796875 27.25 272.171401977539 743813.09375 100 -RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:2 +RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 100.076290130615 15373.1440429688 2.3 @@ -1939,11 +1939,11 @@ 255.14493560791 192567.875 28.86 272.171432495117 667302.1875 100 -RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:1 +RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 101.068878173828 3083.6005859375 2.14 @@ -1963,11 +1963,11 @@ 213.804061889648 2904.75952148438 2.02 293.943817138672 3003.84594726562 2.09 -RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:2 +RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 107.794586181641 2516.4248046875 1.77 @@ -1984,11 +1984,11 @@ 240.998413085938 3096.86401367188 2.18 244.528472900391 3161.3740234375 2.23 -RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:1 +RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055252075195 19285.34375 57.12 @@ -2003,11 +2003,11 @@ 242.084671020508 14739.18359375 43.66 260.095520019531 9966.8857421875 29.52 -RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:2 +RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 101.117088317871 2863.08325195312 2.86 @@ -2044,11 +2044,11 @@ 278.105987548828 5054.4541015625 5.05 296.483093261719 2672.47143554688 2.67 -RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:1 +RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055374145508 99060.15625 12.22 @@ -2079,11 +2079,11 @@ 262.074645996094 45437.76171875 5.61 279.099304199219 7316.77685546875 0.9 -RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:1 +RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 116.985786437988 33421.9296875 31 @@ -2126,11 +2126,11 @@ 279.065277099609 18450.875 17.11 280.126678466797 4697.37060546875 4.36 -RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:2 +RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 116.986145019531 90175.0546875 39.39 @@ -2189,11 +2189,11 @@ 280.126281738281 3274.9765625 1.43 302.081359863281 12904.4560546875 5.64 -RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:1 +RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 101.264610290527 2750.7802734375 0.33 @@ -2205,11 +2205,11 @@ 196.631576538086 2650.54321289062 0.32 239.329803466797 2676.6943359375 0.32 -RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:2 +RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.054763793945 34028.828125 3.95 @@ -2223,11 +2223,11 @@ 221.813919067383 2534.84301757812 0.29 267.996520996094 2868.07666015625 0.33 -RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:1 +RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 103.039367675781 34832.5 1.31 @@ -2245,11 +2245,11 @@ 154.024673461914 285199.78125 10.73 154.037857055664 4174.63427734375 0.16 -RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:2 +RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.877166748047 11391.2080078125 0.37 @@ -2270,11 +2270,11 @@ 283.922821044922 10031.16015625 0.33 301.9716796875 10684.52734375 0.35 -RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:1 +RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.116577148438 2635.97485351562 3.74 @@ -2290,11 +2290,11 @@ 287.050201416016 70541.3828125 100 304.021636962891 2973.06982421875 4.21 -RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:2 +RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.08748626709 146886.8125 0.82 @@ -2315,11 +2315,11 @@ 303.088562011719 14864.9921875 0.08 309.474395751953 14699.423828125 0.08 -RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:1 +RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 100.039722442627 12031.2099609375 2.54 @@ -2349,11 +2349,11 @@ 276.144012451172 289220.21875 61.12 294.143478393555 9554.22521972656 2.02 -RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:2 +RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 100.039489746094 6522.14233398438 1.53 @@ -2381,11 +2381,11 @@ 258.133483886719 255259.734375 59.93 276.143981933594 275148.625 64.6 -RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 +RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 102.055305480957 141662.953125 1.78 @@ -2403,11 +2403,11 @@ 288.727630615234 5923.0712890625 0.07 295.12841796875 60264.61328125 0.76 -RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:2 +RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.055358886719 142350.5625 1.73 @@ -2423,11 +2423,11 @@ 256.870849609375 6559.6240234375 0.08 295.129028320312 57312.61328125 0.7 -RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 +RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 104.107498168945 63030.7290039062 53.86 @@ -2475,11 +2475,11 @@ 298.096527099609 23370.763671875 19.97 298.135314941406 24276.166015625 20.74 -RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:2 +RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 102.501098632812 2634.53149414062 0.88 @@ -2519,11 +2519,11 @@ 298.100677490234 33910.890625 11.38 298.133453369141 5547.06982421875 1.86 -RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:1 +RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 111.092044830322 3689.33081054688 1.1 @@ -2547,11 +2547,11 @@ 269.900512695312 3120.37036132812 0.93 284.158935546875 3037.86303710938 0.9 -RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:2 +RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 106.602005004883 2616.6298828125 0.82 @@ -2575,11 +2575,11 @@ 213.087280273438 3746.56909179688 1.17 218.32536315918 3366.72143554688 1.05 -RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:1 +RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.071479797363 17822.0859375 15.54 @@ -2605,11 +2605,11 @@ 211.108421325684 14805.8862304688 12.91 223.107292175293 15609.9038085938 13.61 -RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:2 +RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071395874023 18300.72265625 14.83 @@ -2654,11 +2654,11 @@ 261.076416015625 4368.72607421875 3.54 285.155242919922 5692.4150390625 4.61 -RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:1 +RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055488586426 3576.6201171875 2.29 @@ -2689,11 +2689,11 @@ 304.058044433594 3342.54663085938 2.14 304.39501953125 3399.11840820312 2.17 -RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:2 +RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 106.050323486328 74894.4453125 61.29 @@ -2722,11 +2722,11 @@ 270.143188476562 3606.33642578125 2.95 309.902038574219 3108.3212890625 2.54 -RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:1 +RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 133.049545288086 5159.76806640625 0.38 @@ -2739,11 +2739,11 @@ 216.04899597168 22096.67578125 1.62 307.064575195312 124718.9375 9.15 -RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:2 +RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 118.766929626465 2792.95947265625 0.22 @@ -2757,11 +2757,11 @@ 294.689575195312 3187.49096679688 0.26 307.065185546875 100591.7265625 8.09 -RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:1 +RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 101.071449279785 48478.1953125 7.27 @@ -2804,11 +2804,11 @@ 310.14013671875 39121.29296875 5.87 310.173431396484 160963.647949219 24.14 -RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:2 +RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 112.037353515625 76872.484375 23.39 @@ -2832,11 +2832,11 @@ 310.173583984375 328608.09375 100 332.187194824219 2774.29077148438 0.84 -RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:1 +RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 102.055362701416 51459.5166015625 4.37 @@ -2884,11 +2884,11 @@ 311.131652832031 58676.25390625 4.98 311.13720703125 3376.45483398438 0.29 -RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:2 +RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 102.048942565918 4303.8115234375 0.57 @@ -2936,11 +2936,11 @@ 313.788848876953 3409.77734375 0.45 320.026641845703 3267.57104492188 0.43 -RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:1 +RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 101.695213317871 3385.59912109375 42.51 @@ -2956,11 +2956,11 @@ 313.157958984375 4618.80029296875 58 324.759063720703 3623.89794921875 45.5 -RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:2 +RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 26.63 @@ -2975,11 +2975,11 @@ 313.157501220703 6084.83349609375 38.17 329.386474609375 3902.72241210938 24.48 -RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:2 +RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 100.000617980957 2764.93823242188 1.39 @@ -3042,11 +3042,11 @@ 299.171508789062 68947.8515625 34.56 317.116455078125 4209.64306640625 2.11 -RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:1 +RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 101.07137298584 142424.026367188 20.63 @@ -3107,11 +3107,11 @@ 320.157135009766 5962.02001953125 0.86 343.174377441406 4363.37353515625 0.63 -RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:2 +RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 100.63224029541 2963.869140625 0.38 @@ -3169,11 +3169,11 @@ 302.171600341797 14686.783203125 1.88 342.055236816406 3642.53344726562 0.47 -RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:1 +RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 129.365707397461 3141.83325195312 52.63 @@ -3181,11 +3181,11 @@ 190.997634887695 3309.103515625 55.44 323.039398193359 5969.2158203125 100 -RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:2 +RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 106.13370513916 3051.279296875 23.05 @@ -3205,11 +3205,11 @@ 344.520050048828 3327.75537109375 25.14 348.558624267578 3066.99365234375 23.17 -RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:2 +RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071594238281 18136.025390625 100 @@ -3221,11 +3221,11 @@ 255.132080078125 4374.06005859375 24.12 309.125244140625 6484.82861328125 35.76 -RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:1 +RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 102.05542755127 26123.17578125 43.2 @@ -3235,11 +3235,11 @@ 219.097457885742 39047.7158203125 64.58 233.113204956055 43104.4912109375 71.29 -RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:2 +RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 102.055435180664 27922.4780273438 36.54 @@ -3247,11 +3247,11 @@ 157.133659362793 76408.0869140625 100 233.113571166992 44630.1259765625 58.41 -RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:1 +RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 102.055374145508 34924.125 11.94 @@ -3295,11 +3295,11 @@ 341.972106933594 3192.58032226562 1.09 347.064605712891 3606.46557617188 1.23 -RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:2 +RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 102.039459228516 3126.5771484375 1.66 @@ -3333,11 +3333,11 @@ 317.112731933594 53765.765625 28.57 331.68310546875 3073.66259765625 1.63 -RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:1 +RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 109.028854370117 77211.3671875 100 @@ -3364,11 +3364,11 @@ 316.950531005859 7445.36279296875 9.64 335.071899414062 3603.01391601562 4.67 -RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 +RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 101.071441650391 38855.85546875 15.57 @@ -3408,11 +3408,11 @@ 329.181610107422 16518.06640625 6.62 347.136184692383 4085.76953125 1.64 -RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:2 +RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 101.071472167969 45171.87890625 15.13 @@ -3450,11 +3450,11 @@ 242.149490356445 26381.802734375 8.84 329.181365966797 6031.48583984375 2.02 -RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:1 +RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 105.000904083252 16339.5595703125 2.95 @@ -3477,11 +3477,11 @@ 289.030120849609 19431.6870117188 3.51 335.035934448242 6131.04125976562 1.11 -RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:2 +RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.055809020996 3488.69775390625 0.63 @@ -3506,11 +3506,11 @@ 289.031402587891 22851.3984375 4.14 335.03662109375 9595.59008789062 1.74 -RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:2 +RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 100.039588928223 12111.5087890625 4.67 @@ -3599,11 +3599,11 @@ 344.113220214844 18831.517578125 7.26 361.139190673828 34313.515625 13.22 -RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 +RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.071388244629 21639.20703125 9.06 @@ -3629,11 +3629,11 @@ 243.133941650391 51009.54296875 21.35 249.107604980469 10863.931640625 4.55 -RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:2 +RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071533203125 23256.37109375 10.65 @@ -3660,11 +3660,11 @@ 243.133636474609 43720.54296875 20.01 249.107650756836 5705.5341796875 2.61 -RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:1 +RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.313407897949 6955.587890625 2.46 @@ -3684,11 +3684,11 @@ 351.907806396484 7833.08203125 2.78 362.615264892578 7317.9599609375 2.59 -RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:2 +RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 119.049301147461 70843.5703125 21.06 @@ -3703,11 +3703,11 @@ 253.381652832031 6271.06396484375 1.86 353.493469238281 6891.98046875 2.05 -RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:2 +RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.532424926758 3462.68896484375 100 @@ -3716,11 +3716,11 @@ 159.579620361328 2853.40112304688 82.4 165.934677124023 2729.99926757812 78.84 -RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:1 +RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.071388244629 10320.2995605469 12.87 @@ -3745,11 +3745,11 @@ 215.139579772949 31059.5698242188 38.74 229.11856842041 7129.09887695312 8.89 -RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:2 +RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.071418762207 15644.1923828125 37.42 @@ -3774,11 +3774,11 @@ 229.117965698242 6342.74047851562 15.17 244.092918395996 9322.70654296875 22.3 -RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:1 +RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.766708374023 3929.609375 7.41 @@ -3799,11 +3799,11 @@ 317.111999511719 7535.61669921875 14.21 359.123138427734 5193.3125 9.79 -RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:2 +RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 125.071266174316 18474.486328125 35.71 @@ -3824,11 +3824,11 @@ 359.126098632812 3799.70556640625 7.34 394.346771240234 3509.42309570312 6.78 -RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:1 +RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 100.988975524902 47076.8515625 1.12 @@ -3865,11 +3865,11 @@ 311.400085449219 10430.2568359375 0.25 376.881713867188 8704.376953125 0.21 -RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:2 +RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.988807678223 40817.30859375 0.95 @@ -3907,11 +3907,11 @@ 373.381866455078 3680.00122070312 0.09 404.745391845703 7731.3017578125 0.18 -RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 +RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 136.051010131836 4214.84375 1.66 @@ -3923,11 +3923,11 @@ 215.409362792969 3903.9443359375 1.53 254.295944213867 4236.8359375 1.66 -RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:2 +RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 136.061737060547 186923.140625 67.72 @@ -3937,11 +3937,11 @@ 207.745498657227 2866.4462890625 1.04 305.455352783203 3670.34033203125 1.33 -RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:2 +RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 29241.109375 5.9 @@ -3976,11 +3976,11 @@ 302.942840576172 3783.8955078125 0.76 344.885498046875 3337.09936523438 0.67 -RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:1 +RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.072120666504 3460.662109375 2.89 @@ -3995,11 +3995,11 @@ 291.886047363281 3740.046875 3.12 299.767974853516 4064.77465820312 3.39 -RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:2 +RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 101.071632385254 21183.01171875 8.79 @@ -4053,11 +4053,11 @@ 372.336669921875 3619.55493164062 1.5 382.172210693359 4940.5458984375 2.05 -RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:1 +RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055618286133 3558.69995117188 20.47 @@ -4072,11 +4072,11 @@ 339.154357910156 17388.83984375 100 387.176788330078 4423.681640625 25.44 -RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:2 +RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 120.080558776855 4530.3798828125 17.86 @@ -4092,11 +4092,11 @@ 438.548736572266 3631.70874023438 14.32 442.898986816406 3885.36962890625 15.31 -RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:1 +RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071411132812 46732.83203125 5.16 @@ -4125,11 +4125,11 @@ 277.118377685547 22414.9140625 2.48 410.809265136719 3803.65478515625 0.42 -RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:1 +RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 100.719017028809 3763.74951171875 0.57 @@ -4176,11 +4176,11 @@ 429.189208984375 7144.87353515625 1.09 443.335296630859 3914.4736328125 0.6 -RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:2 +RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 100.022125244141 4625.44140625 0.61 @@ -4229,11 +4229,11 @@ 429.137741088867 48286.349609375 6.32 429.190673828125 6378.42626953125 0.83 -RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:1 +RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 114.550689697266 3498.04321289062 3.12 @@ -4247,11 +4247,11 @@ 419.187896728516 22114.62890625 19.75 436.216918945312 111983.46875 100 -RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:1 +RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 132.101959228516 26250.365234375 82.02 @@ -4265,11 +4265,11 @@ 434.605041503906 3691.54809570312 11.53 437.200073242188 32005.328125 100 -RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:2 +RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.581962585449 3264.87109375 10.21 @@ -4290,11 +4290,11 @@ 338.132141113281 23234.115234375 72.68 437.202575683594 31969.298828125 100 -RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:1 +RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 173.128677368164 4687.68310546875 10.24 @@ -4302,11 +4302,11 @@ 431.172515869141 3883.38818359375 8.48 452.188873291016 45768.69140625 100 -RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:2 +RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 9.16 @@ -4317,11 +4317,11 @@ 183.460662841797 3233.1337890625 7.83 452.1904296875 41310.8359375 100 -RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:1 +RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 112.037246704102 77182.6015625 4.57 @@ -4331,11 +4331,11 @@ 224.089447021484 78458.5234375 4.65 242.099761962891 1689058.875 100 -RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:2 +RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 108.938446044922 3487.57153320312 0.29 @@ -4348,11 +4348,11 @@ 242.09977722168 1194436.5 100 483.839416503906 4609.6552734375 0.39 -RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:2 +RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 102.055290222168 25408.091796875 7.69 @@ -4389,11 +4389,11 @@ 288.119079589844 46286.41015625 14.01 359.028900146484 14643.9267578125 4.43 -RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:1 +RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.055404663086 20465.25 11.34 @@ -4422,11 +4422,11 @@ 302.142669677734 24162.619140625 13.39 396.660095214844 3955.03051757812 2.19 -RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:2 +RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055328369141 21638.3720703125 9.68 @@ -4457,11 +4457,11 @@ 360.640808105469 4196.35400390625 1.88 480.125091552734 3905.12133789062 1.75 -RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:1 +RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 103.690208435059 5716.66162109375 0.05 @@ -4471,22 +4471,22 @@ 244.092468261719 104115.34375 0.95 448.8837890625 6051.86181640625 0.06 -RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:2 +RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 112.050857543945 12582074 100 244.092895507812 124155.421875 0.99 294.906677246094 6473.75732421875 0.05 -RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:1 +RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055335998535 154721.296875 15 @@ -4521,11 +4521,11 @@ 329.134429931641 7357.294921875 0.71 426.685913085938 4104.65283203125 0.4 -RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:2 +RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 101.02392578125 4665.49853515625 0.46 @@ -4558,11 +4558,11 @@ 342.581665039062 3982.03881835938 0.4 376.824645996094 3809.353515625 0.38 -RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:1 +RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 110.071174621582 19027.2734375 1.64 @@ -4593,11 +4593,11 @@ 480.158355712891 21752.802734375 1.88 498.169158935547 1157278.375 100 -RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:2 +RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 101.778099060059 3795.03295898438 0.41 @@ -4634,11 +4634,11 @@ 480.157287597656 16194.7509765625 1.74 498.169326782227 640386.810058594 68.74 -RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:1 +RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:1 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 118.086380004883 7052.74462890625 0.36 @@ -4650,11 +4650,11 @@ 231.17024230957 75057.1484375 3.83 473.909973144531 4030.2705078125 0.21 -RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:2 +RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:2 | adduct: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_intra' msPurity version:1.11.1 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.034912109375 5403.05908203125 0.28