Mercurial > repos > tomnl > mspurity_puritya
comparison test-data/createMSP_output_av_inter.msp @ 12:a6f519dff5a8 draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea
| author | tomnl |
|---|---|
| date | Fri, 13 Sep 2019 11:56:18 -0400 |
| parents | 5106070fe93b |
| children | 8398f2a364ee |
comparison
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| 11:1ca9cf3699c5 | 12:a6f519dff5a8 |
|---|---|
| 1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | 1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA |
| 2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 | 2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 |
| 3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 | 3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 |
| 4 XCMS groupid (grpid): 12 | 4 XCMS groupid (grpid): 12 |
| 5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 6 PK$NUM_PEAK: 2 | 6 PK$NUM_PEAK: 2 |
| 7 PK$PEAK: m/z int. rel.int. | 7 PK$PEAK: m/z int. rel.int. |
| 8 112.050884246826 502873.46875 100 | 8 112.050884246826 502873.46875 100 |
| 9 126.53768157959 2499.31469726562 0.5 | 9 126.53768157959 2499.31469726562 0.5 |
| 10 | 10 |
| 11 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA | 11 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA | adduct:NA |
| 12 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 | 12 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 |
| 13 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 | 13 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 |
| 14 XCMS groupid (grpid): 14 | 14 XCMS groupid (grpid): 14 |
| 15 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 15 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 16 PK$NUM_PEAK: 2 | 16 PK$NUM_PEAK: 2 |
| 17 PK$PEAK: m/z int. rel.int. | 17 PK$PEAK: m/z int. rel.int. |
| 18 112.999992370605 67035.0703125 0.63 | 18 112.999992370605 67035.0703125 0.63 |
| 19 113.03479385376 10613844.25 100 | 19 113.03479385376 10613844.25 100 |
| 20 | 20 |
| 21 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA | 21 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA | adduct:NA |
| 22 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 | 22 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 |
| 23 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 | 23 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 |
| 24 XCMS groupid (grpid): 17 | 24 XCMS groupid (grpid): 17 |
| 25 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 25 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 26 PK$NUM_PEAK: 3 | 26 PK$NUM_PEAK: 3 |
| 27 PK$PEAK: m/z int. rel.int. | 27 PK$PEAK: m/z int. rel.int. |
| 28 116.016647338867 4672.2880859375 2.97 | 28 116.016647338867 4672.2880859375 2.97 |
| 29 116.070896148682 157547.453125 100 | 29 116.070896148682 157547.453125 100 |
| 30 116.107257843018 6525.58282470703 4.14 | 30 116.107257843018 6525.58282470703 4.14 |
| 31 | 31 |
| 32 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA | 32 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA | adduct:NA |
| 33 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 | 33 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 |
| 34 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 | 34 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 |
| 35 XCMS groupid (grpid): 41 | 35 XCMS groupid (grpid): 41 |
| 36 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 36 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 37 PK$NUM_PEAK: 1 | 37 PK$NUM_PEAK: 1 |
| 38 PK$PEAK: m/z int. rel.int. | 38 PK$PEAK: m/z int. rel.int. |
| 39 132.102035522461 338114.46875 100 | 39 132.102035522461 338114.46875 100 |
| 40 | 40 |
| 41 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA | 41 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA | adduct:NA |
| 42 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 | 42 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 |
| 43 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 | 43 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 |
| 44 XCMS groupid (grpid): 47 | 44 XCMS groupid (grpid): 47 |
| 45 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 45 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 46 PK$NUM_PEAK: 17 | 46 PK$NUM_PEAK: 17 |
| 47 PK$PEAK: m/z int. rel.int. | 47 PK$PEAK: m/z int. rel.int. |
| 48 104.860054016113 30638.400390625 0.26 | 48 104.860054016113 30638.400390625 0.26 |
| 49 109.06566619873 2550.77392578125 0.02 | 49 109.06566619873 2550.77392578125 0.02 |
| 50 110.028198242188 67928.296875 0.58 | 50 110.028198242188 67928.296875 0.58 |
| 61 138.029312133789 2125.6455078125 0.02 | 61 138.029312133789 2125.6455078125 0.02 |
| 62 138.030548095703 43127.65234375 0.37 | 62 138.030548095703 43127.65234375 0.37 |
| 63 154.112442016602 2006.76232910156 0.02 | 63 154.112442016602 2006.76232910156 0.02 |
| 64 159.283874511719 2343.61376953125 0.02 | 64 159.283874511719 2343.61376953125 0.02 |
| 65 | 65 |
| 66 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA | 66 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA | adduct:NA |
| 67 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 | 67 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 |
| 68 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 | 68 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 |
| 69 XCMS groupid (grpid): 48 | 69 XCMS groupid (grpid): 48 |
| 70 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 70 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 71 PK$NUM_PEAK: 3 | 71 PK$NUM_PEAK: 3 |
| 72 PK$PEAK: m/z int. rel.int. | 72 PK$PEAK: m/z int. rel.int. |
| 73 110.060352325439 34625.283203125 7.61 | 73 110.060352325439 34625.283203125 7.61 |
| 74 110.072189331055 8668.18530273438 1.9 | 74 110.072189331055 8668.18530273438 1.9 |
| 75 138.054901123047 455046.234375 100 | 75 138.054901123047 455046.234375 100 |
| 76 | 76 |
| 77 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA | 77 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA | adduct:NA |
| 78 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 | 78 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 |
| 79 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 | 79 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 |
| 80 XCMS groupid (grpid): 49 | 80 XCMS groupid (grpid): 49 |
| 81 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 81 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 82 PK$NUM_PEAK: 8 | 82 PK$NUM_PEAK: 8 |
| 83 PK$PEAK: m/z int. rel.int. | 83 PK$PEAK: m/z int. rel.int. |
| 84 110.035133361816 4197.11962890625 0.87 | 84 110.035133361816 4197.11962890625 0.87 |
| 85 111.032066345215 3606.22302246094 0.75 | 85 111.032066345215 3606.22302246094 0.75 |
| 86 111.038753509521 22056.884765625 4.56 | 86 111.038753509521 22056.884765625 4.56 |
| 88 120.038921356201 14920.083984375 3.08 | 88 120.038921356201 14920.083984375 3.08 |
| 89 131.267166137695 2650.74243164062 0.55 | 89 131.267166137695 2650.74243164062 0.55 |
| 90 137.396865844727 3584.59228515625 0.74 | 90 137.396865844727 3584.59228515625 0.74 |
| 91 138.050010681152 483746.53125 100 | 91 138.050010681152 483746.53125 100 |
| 92 | 92 |
| 93 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA | 93 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA | adduct:NA |
| 94 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 | 94 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 |
| 95 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 | 95 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 |
| 96 XCMS groupid (grpid): 51 | 96 XCMS groupid (grpid): 51 |
| 97 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 97 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 98 PK$NUM_PEAK: 4 | 98 PK$NUM_PEAK: 4 |
| 99 PK$PEAK: m/z int. rel.int. | 99 PK$PEAK: m/z int. rel.int. |
| 100 108.959754943848 2408.8056640625 0.05 | 100 108.959754943848 2408.8056640625 0.05 |
| 101 114.089179992676 568595.515625 10.75 | 101 114.089179992676 568595.515625 10.75 |
| 102 140.06812286377 5286829.375 100 | 102 140.06812286377 5286829.375 100 |
| 103 143.032638549805 2735.88037109375 0.05 | 103 143.032638549805 2735.88037109375 0.05 |
| 104 | 104 |
| 105 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA | 105 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA | adduct:NA |
| 106 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 | 106 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 |
| 107 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 | 107 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 |
| 108 XCMS groupid (grpid): 62 | 108 XCMS groupid (grpid): 62 |
| 109 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 109 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 110 PK$NUM_PEAK: 19 | 110 PK$NUM_PEAK: 19 |
| 111 PK$PEAK: m/z int. rel.int. | 111 PK$PEAK: m/z int. rel.int. |
| 112 100.021862030029 18680.7416992188 0.38 | 112 100.021862030029 18680.7416992188 0.38 |
| 113 101.070411682129 2306.69653320312 0.05 | 113 101.070411682129 2306.69653320312 0.05 |
| 114 102.055847167969 2466.92114257812 0.05 | 114 102.055847167969 2466.92114257812 0.05 |
| 127 146.059921264648 10817.2392578125 0.22 | 127 146.059921264648 10817.2392578125 0.22 |
| 128 146.117538452148 4981335.953125 100 | 128 146.117538452148 4981335.953125 100 |
| 129 147.075866699219 2905.49487304688 0.06 | 129 147.075866699219 2905.49487304688 0.06 |
| 130 150.785629272461 2500.5302734375 0.05 | 130 150.785629272461 2500.5302734375 0.05 |
| 131 | 131 |
| 132 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA | 132 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA | adduct:NA |
| 133 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 | 133 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 |
| 134 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 | 134 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 |
| 135 XCMS groupid (grpid): 63 | 135 XCMS groupid (grpid): 63 |
| 136 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 136 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 137 PK$NUM_PEAK: 24 | 137 PK$NUM_PEAK: 24 |
| 138 PK$PEAK: m/z int. rel.int. | 138 PK$PEAK: m/z int. rel.int. |
| 139 101.071350097656 3517.31768798828 0.11 | 139 101.071350097656 3517.31768798828 0.11 |
| 140 102.047164916992 3041.80541992188 0.09 | 140 102.047164916992 3041.80541992188 0.09 |
| 141 102.055267333984 4384.31787109375 0.13 | 141 102.055267333984 4384.31787109375 0.13 |
| 159 147.080383300781 14796.041015625 0.45 | 159 147.080383300781 14796.041015625 0.45 |
| 160 147.112648010254 9715.71276855469 0.3 | 160 147.112648010254 9715.71276855469 0.3 |
| 161 152.669158935547 2885.892578125 0.09 | 161 152.669158935547 2885.892578125 0.09 |
| 162 160.075782775879 5639.66687011719 0.17 | 162 160.075782775879 5639.66687011719 0.17 |
| 163 | 163 |
| 164 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA | 164 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA | adduct:NA |
| 165 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 | 165 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 |
| 166 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 | 166 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 |
| 167 XCMS groupid (grpid): 66 | 167 XCMS groupid (grpid): 66 |
| 168 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 168 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 169 PK$NUM_PEAK: 19 | 169 PK$NUM_PEAK: 19 |
| 170 PK$PEAK: m/z int. rel.int. | 170 PK$PEAK: m/z int. rel.int. |
| 171 102.001239776611 494904.296875 28.13 | 171 102.001239776611 494904.296875 28.13 |
| 172 102.037693023682 32286.736328125 1.84 | 172 102.037693023682 32286.736328125 1.84 |
| 173 102.055305480957 25863.833984375 1.47 | 173 102.055305480957 25863.833984375 1.47 |
| 186 134.027465820312 5199.03125 0.3 | 186 134.027465820312 5199.03125 0.3 |
| 187 148.042625427246 1528721.5625 86.91 | 187 148.042625427246 1528721.5625 86.91 |
| 188 157.48600769043 2885.98486328125 0.16 | 188 157.48600769043 2885.98486328125 0.16 |
| 189 160.701766967773 2493.13793945312 0.14 | 189 160.701766967773 2493.13793945312 0.14 |
| 190 | 190 |
| 191 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA | 191 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA | adduct:NA |
| 192 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 | 192 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 |
| 193 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 | 193 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 |
| 194 XCMS groupid (grpid): 67 | 194 XCMS groupid (grpid): 67 |
| 195 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 195 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 196 PK$NUM_PEAK: 25 | 196 PK$NUM_PEAK: 25 |
| 197 PK$PEAK: m/z int. rel.int. | 197 PK$PEAK: m/z int. rel.int. |
| 198 104.016593933105 35712.279296875 1.48 | 198 104.016593933105 35712.279296875 1.48 |
| 199 109.031856536865 23852.3662109375 0.99 | 199 109.031856536865 23852.3662109375 0.99 |
| 200 110.097152709961 2624.76928710938 0.11 | 200 110.097152709961 2624.76928710938 0.11 |
| 219 149.026321411133 1661629.9375 68.79 | 219 149.026321411133 1661629.9375 68.79 |
| 220 152.037406921387 23825.5322265625 0.99 | 220 152.037406921387 23825.5322265625 0.99 |
| 221 153.007194519043 11686.4731445312 0.48 | 221 153.007194519043 11686.4731445312 0.48 |
| 222 158.012702941895 18203.15625 0.75 | 222 158.012702941895 18203.15625 0.75 |
| 223 | 223 |
| 224 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA | 224 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA | adduct:NA |
| 225 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 | 225 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 |
| 226 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 | 226 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 |
| 227 XCMS groupid (grpid): 68 | 227 XCMS groupid (grpid): 68 |
| 228 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 228 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 229 PK$NUM_PEAK: 26 | 229 PK$NUM_PEAK: 26 |
| 230 PK$PEAK: m/z int. rel.int. | 230 PK$PEAK: m/z int. rel.int. |
| 231 101.579109191895 20766.212890625 0.27 | 231 101.579109191895 20766.212890625 0.27 |
| 232 102.05541229248 2220236.12402344 29.19 | 232 102.05541229248 2220236.12402344 29.19 |
| 233 103.99649810791 3555.7119140625 0.05 | 233 103.99649810791 3555.7119140625 0.05 |
| 253 150.112930297852 3834.1953125 0.05 | 253 150.112930297852 3834.1953125 0.05 |
| 254 150.127395629883 4024.62670898438 0.05 | 254 150.127395629883 4024.62670898438 0.05 |
| 255 150.128646850586 2830.20849609375 0.04 | 255 150.128646850586 2830.20849609375 0.04 |
| 256 155.097625732422 22783.2734375 0.3 | 256 155.097625732422 22783.2734375 0.3 |
| 257 | 257 |
| 258 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA | 258 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA | adduct:NA |
| 259 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 | 259 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 |
| 260 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 | 260 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 |
| 261 XCMS groupid (grpid): 72 | 261 XCMS groupid (grpid): 72 |
| 262 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 262 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 263 PK$NUM_PEAK: 32 | 263 PK$NUM_PEAK: 32 |
| 264 PK$PEAK: m/z int. rel.int. | 264 PK$PEAK: m/z int. rel.int. |
| 265 100.120269775391 2219.037109375 0.07 | 265 100.120269775391 2219.037109375 0.07 |
| 266 107.08572769165 9638.64379882812 0.29 | 266 107.08572769165 9638.64379882812 0.29 |
| 267 108.01940536499 11101.5715332031 0.33 | 267 108.01940536499 11101.5715332031 0.33 |
| 293 153.127330780029 12183.8775634766 0.36 | 293 153.127330780029 12183.8775634766 0.36 |
| 294 154.02466583252 1512312.21875 45 | 294 154.02466583252 1512312.21875 45 |
| 295 158.011642456055 3504.88745117188 0.1 | 295 158.011642456055 3504.88745117188 0.1 |
| 296 168.04069519043 26535.353515625 0.79 | 296 168.04069519043 26535.353515625 0.79 |
| 297 | 297 |
| 298 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA | 298 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA | adduct:NA |
| 299 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 | 299 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 |
| 300 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 | 300 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 |
| 301 XCMS groupid (grpid): 75 | 301 XCMS groupid (grpid): 75 |
| 302 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 302 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 303 PK$NUM_PEAK: 9 | 303 PK$NUM_PEAK: 9 |
| 304 PK$PEAK: m/z int. rel.int. | 304 PK$PEAK: m/z int. rel.int. |
| 305 110.071624755859 233266.3125 49.12 | 305 110.071624755859 233266.3125 49.12 |
| 306 111.068424224854 75318.78125 15.86 | 306 111.068424224854 75318.78125 15.86 |
| 307 111.074996948242 474849.578125 100 | 307 111.074996948242 474849.578125 100 |
| 310 139.086585998535 11337.1794433594 2.39 | 310 139.086585998535 11337.1794433594 2.39 |
| 311 139.111877441406 3248.52099609375 0.68 | 311 139.111877441406 3248.52099609375 0.68 |
| 312 157.080718994141 80493.08203125 16.95 | 312 157.080718994141 80493.08203125 16.95 |
| 313 157.097686767578 8786.46240234375 1.85 | 313 157.097686767578 8786.46240234375 1.85 |
| 314 | 314 |
| 315 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA | 315 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA | adduct:NA |
| 316 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 | 316 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 |
| 317 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 | 317 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 |
| 318 XCMS groupid (grpid): 77 | 318 XCMS groupid (grpid): 77 |
| 319 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 319 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 320 PK$NUM_PEAK: 16 | 320 PK$NUM_PEAK: 16 |
| 321 PK$PEAK: m/z int. rel.int. | 321 PK$PEAK: m/z int. rel.int. |
| 322 102.091789245605 36397.75 12.2 | 322 102.091789245605 36397.75 12.2 |
| 323 107.244758605957 2121.91967773438 0.71 | 323 107.244758605957 2121.91967773438 0.71 |
| 324 110.071487426758 4605.98937988281 1.54 | 324 110.071487426758 4605.98937988281 1.54 |
| 334 158.153930664062 75786.8203125 25.41 | 334 158.153930664062 75786.8203125 25.41 |
| 335 158.583435058594 2426.4375 0.81 | 335 158.583435058594 2426.4375 0.81 |
| 336 159.07698059082 3112.70642089844 1.04 | 336 159.07698059082 3112.70642089844 1.04 |
| 337 159.090621948242 2369.67138671875 0.79 | 337 159.090621948242 2369.67138671875 0.79 |
| 338 | 338 |
| 339 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA | 339 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA | adduct:NA |
| 340 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 | 340 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 |
| 341 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 | 341 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 |
| 342 XCMS groupid (grpid): 88 | 342 XCMS groupid (grpid): 88 |
| 343 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 343 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 344 PK$NUM_PEAK: 4 | 344 PK$NUM_PEAK: 4 |
| 345 PK$PEAK: m/z int. rel.int. | 345 PK$PEAK: m/z int. rel.int. |
| 346 113.554153442383 2184.888671875 0.2 | 346 113.554153442383 2184.888671875 0.2 |
| 347 140.266235351562 2726.23486328125 0.25 | 347 140.266235351562 2726.23486328125 0.25 |
| 348 164.930236816406 1078114.4375 100 | 348 164.930236816406 1078114.4375 100 |
| 349 165.09033203125 2780.28442382812 0.26 | 349 165.09033203125 2780.28442382812 0.26 |
| 350 | 350 |
| 351 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA | 351 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA | adduct:NA |
| 352 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 | 352 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 |
| 353 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 | 353 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 |
| 354 XCMS groupid (grpid): 89 | 354 XCMS groupid (grpid): 89 |
| 355 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 355 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 356 PK$NUM_PEAK: 26 | 356 PK$NUM_PEAK: 26 |
| 357 PK$PEAK: m/z int. rel.int. | 357 PK$PEAK: m/z int. rel.int. |
| 358 100.539291381836 3935.75927734375 0.06 | 358 100.539291381836 3935.75927734375 0.06 |
| 359 103.047622680664 7486.65576171875 0.11 | 359 103.047622680664 7486.65576171875 0.11 |
| 360 103.054666519165 271154.845703125 4.11 | 360 103.054666519165 271154.845703125 4.11 |
| 380 160.074890136719 7089.93896484375 0.11 | 380 160.074890136719 7089.93896484375 0.11 |
| 381 164.0703125 23256.6977539062 0.35 | 381 164.0703125 23256.6977539062 0.35 |
| 382 165.05456161499 358915.645507812 5.44 | 382 165.05456161499 358915.645507812 5.44 |
| 383 165.091033935547 3725.4970703125 0.06 | 383 165.091033935547 3725.4970703125 0.06 |
| 384 | 384 |
| 385 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA | 385 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA | adduct:NA |
| 386 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 | 386 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 |
| 387 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 | 387 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 |
| 388 XCMS groupid (grpid): 97 | 388 XCMS groupid (grpid): 97 |
| 389 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 389 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 390 PK$NUM_PEAK: 10 | 390 PK$NUM_PEAK: 10 |
| 391 PK$PEAK: m/z int. rel.int. | 391 PK$PEAK: m/z int. rel.int. |
| 392 107.060688018799 14660.7255859375 0.26 | 392 107.060688018799 14660.7255859375 0.26 |
| 393 109.076358795166 926656.0625 16.67 | 393 109.076358795166 926656.0625 16.67 |
| 394 124.087062835693 5558419.25 100 | 394 124.087062835693 5558419.25 100 |
| 398 153.064628601074 7258.8037109375 0.13 | 398 153.064628601074 7258.8037109375 0.13 |
| 399 153.065475463867 16002.173828125 0.29 | 399 153.065475463867 16002.173828125 0.29 |
| 400 153.075119018555 9385.91162109375 0.17 | 400 153.075119018555 9385.91162109375 0.17 |
| 401 170.09236907959 1250927.875 22.51 | 401 170.09236907959 1250927.875 22.51 |
| 402 | 402 |
| 403 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA | 403 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA | adduct:NA |
| 404 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 | 404 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 |
| 405 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 | 405 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 |
| 406 XCMS groupid (grpid): 106 | 406 XCMS groupid (grpid): 106 |
| 407 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 407 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 408 PK$NUM_PEAK: 11 | 408 PK$NUM_PEAK: 11 |
| 409 PK$PEAK: m/z int. rel.int. | 409 PK$PEAK: m/z int. rel.int. |
| 410 105.042713165283 16808.7358398438 1.11 | 410 105.042713165283 16808.7358398438 1.11 |
| 411 119.994201660156 3506.71118164062 0.23 | 411 119.994201660156 3506.71118164062 0.23 |
| 412 132.053298950195 6451.77587890625 0.43 | 412 132.053298950195 6451.77587890625 0.43 |
| 417 160.048583984375 23262.9453125 1.54 | 417 160.048583984375 23262.9453125 1.54 |
| 418 161.032402038574 5563.55102539062 0.37 | 418 161.032402038574 5563.55102539062 0.37 |
| 419 178.058639526367 1510599.6875 100 | 419 178.058639526367 1510599.6875 100 |
| 420 182.990447998047 3695.43188476562 0.24 | 420 182.990447998047 3695.43188476562 0.24 |
| 421 | 421 |
| 422 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA | 422 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA | adduct:NA |
| 423 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 | 423 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 |
| 424 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 | 424 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 |
| 425 XCMS groupid (grpid): 114 | 425 XCMS groupid (grpid): 114 |
| 426 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 426 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 427 PK$NUM_PEAK: 12 | 427 PK$NUM_PEAK: 12 |
| 428 PK$PEAK: m/z int. rel.int. | 428 PK$PEAK: m/z int. rel.int. |
| 429 103.054681777954 113428.3828125 1.71 | 429 103.054681777954 113428.3828125 1.71 |
| 430 107.049457550049 85312.125 1.28 | 430 107.049457550049 85312.125 1.28 |
| 431 109.065076828003 87073.6279296875 1.31 | 431 109.065076828003 87073.6279296875 1.31 |
| 437 137.059688568115 54420.5151367188 0.82 | 437 137.059688568115 54420.5151367188 0.82 |
| 438 147.043956756592 1662636.09375 25.03 | 438 147.043956756592 1662636.09375 25.03 |
| 439 165.054576873779 3262966.6875 49.12 | 439 165.054576873779 3262966.6875 49.12 |
| 440 182.081039428711 306476.10546875 4.61 | 440 182.081039428711 306476.10546875 4.61 |
| 441 | 441 |
| 442 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA | 442 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA | adduct:NA |
| 443 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 | 443 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 |
| 444 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 | 444 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 |
| 445 XCMS groupid (grpid): 127 | 445 XCMS groupid (grpid): 127 |
| 446 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 446 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 447 PK$NUM_PEAK: 17 | 447 PK$NUM_PEAK: 17 |
| 448 PK$PEAK: m/z int. rel.int. | 448 PK$PEAK: m/z int. rel.int. |
| 449 115.086891174316 12369.7568359375 8.02 | 449 115.086891174316 12369.7568359375 8.02 |
| 450 116.070854187012 90257.0703125 58.5 | 450 116.070854187012 90257.0703125 58.5 |
| 451 118.086570739746 154277.84765625 100 | 451 118.086570739746 154277.84765625 100 |
| 462 189.135848999023 52375.484375 33.95 | 462 189.135848999023 52375.484375 33.95 |
| 463 189.136917114258 98533.8515625 63.87 | 463 189.136917114258 98533.8515625 63.87 |
| 464 189.159866333008 3757.07299804688 2.44 | 464 189.159866333008 3757.07299804688 2.44 |
| 465 207.453216552734 2729.31713867188 1.77 | 465 207.453216552734 2729.31713867188 1.77 |
| 466 | 466 |
| 467 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA | 467 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA | adduct:NA |
| 468 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 | 468 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 |
| 469 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 | 469 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 |
| 470 XCMS groupid (grpid): 131 | 470 XCMS groupid (grpid): 131 |
| 471 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 471 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 472 PK$NUM_PEAK: 11 | 472 PK$NUM_PEAK: 11 |
| 473 PK$PEAK: m/z int. rel.int. | 473 PK$PEAK: m/z int. rel.int. |
| 474 102.055397033691 6061.30029296875 0.19 | 474 102.055397033691 6061.30029296875 0.19 |
| 475 111.853385925293 4386.8701171875 0.14 | 475 111.853385925293 4386.8701171875 0.14 |
| 476 115.874839782715 4441.072265625 0.14 | 476 115.874839782715 4441.072265625 0.14 |
| 481 133.80451965332 5088.212890625 0.16 | 481 133.80451965332 5088.212890625 0.16 |
| 482 173.029708862305 610622 18.98 | 482 173.029708862305 610622 18.98 |
| 483 191.040267944336 3217774.75 100 | 483 191.040267944336 3217774.75 100 |
| 484 191.076446533203 999525 31.06 | 484 191.076446533203 999525 31.06 |
| 485 | 485 |
| 486 RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA | 486 RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA | adduct:NA |
| 487 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 | 487 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 |
| 488 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 | 488 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 |
| 489 XCMS groupid (grpid): 134 | 489 XCMS groupid (grpid): 134 |
| 490 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 490 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 491 PK$NUM_PEAK: 9 | 491 PK$NUM_PEAK: 9 |
| 492 PK$PEAK: m/z int. rel.int. | 492 PK$PEAK: m/z int. rel.int. |
| 493 102.055397033691 3442.68041992188 4.92 | 493 102.055397033691 3442.68041992188 4.92 |
| 494 104.053359985352 70038.1953125 100 | 494 104.053359985352 70038.1953125 100 |
| 495 133.031921386719 29066.0625 41.5 | 495 133.031921386719 29066.0625 41.5 |
| 498 150.05842590332 24492.08984375 34.97 | 498 150.05842590332 24492.08984375 34.97 |
| 499 171.473907470703 2700.43920898438 3.86 | 499 171.473907470703 2700.43920898438 3.86 |
| 500 181.562118530273 2402.322265625 3.43 | 500 181.562118530273 2402.322265625 3.43 |
| 501 193.007995605469 2239.99389648438 3.2 | 501 193.007995605469 2239.99389648438 3.2 |
| 502 | 502 |
| 503 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA | 503 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA | adduct:NA |
| 504 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 | 504 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 |
| 505 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 | 505 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 |
| 506 XCMS groupid (grpid): 136 | 506 XCMS groupid (grpid): 136 |
| 507 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 507 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 508 PK$NUM_PEAK: 7 | 508 PK$NUM_PEAK: 7 |
| 509 PK$PEAK: m/z int. rel.int. | 509 PK$PEAK: m/z int. rel.int. |
| 510 103.315864562988 2078.95581054688 57.1 | 510 103.315864562988 2078.95581054688 57.1 |
| 511 125.504974365234 2372.77172851562 65.17 | 511 125.504974365234 2372.77172851562 65.17 |
| 512 141.887588500977 2384.751953125 65.5 | 512 141.887588500977 2384.751953125 65.5 |
| 513 146.027267456055 2972.51196289062 81.64 | 513 146.027267456055 2972.51196289062 81.64 |
| 514 158.080490112305 2836.72119140625 77.91 | 514 158.080490112305 2836.72119140625 77.91 |
| 515 158.081451416016 3618.328125 99.38 | 515 158.081451416016 3618.328125 99.38 |
| 516 194.03254699707 3640.81140136719 100 | 516 194.03254699707 3640.81140136719 100 |
| 517 | 517 |
| 518 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA | 518 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA | adduct:NA |
| 519 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 | 519 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 |
| 520 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 | 520 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 |
| 521 XCMS groupid (grpid): 143 | 521 XCMS groupid (grpid): 143 |
| 522 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 522 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 523 PK$NUM_PEAK: 16 | 523 PK$NUM_PEAK: 16 |
| 524 PK$PEAK: m/z int. rel.int. | 524 PK$PEAK: m/z int. rel.int. |
| 525 112.010238647461 2995.43188476562 0.14 | 525 112.010238647461 2995.43188476562 0.14 |
| 526 117.042625427246 5699.3125 0.28 | 526 117.042625427246 5699.3125 0.28 |
| 527 117.987670898438 69695.6328125 3.37 | 527 117.987670898438 69695.6328125 3.37 |
| 537 182.029487609863 5125.34423828125 0.25 | 537 182.029487609863 5125.34423828125 0.25 |
| 538 183.013626098633 4026.23034667969 0.19 | 538 183.013626098633 4026.23034667969 0.19 |
| 539 200.040573120117 2066456.25 100 | 539 200.040573120117 2066456.25 100 |
| 540 207.421112060547 3210.24487304688 0.16 | 540 207.421112060547 3210.24487304688 0.16 |
| 541 | 541 |
| 542 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA | 542 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA | adduct:NA |
| 543 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 | 543 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 |
| 544 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 | 544 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 |
| 545 XCMS groupid (grpid): 150 | 545 XCMS groupid (grpid): 150 |
| 546 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 546 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 547 PK$NUM_PEAK: 18 | 547 PK$NUM_PEAK: 18 |
| 548 PK$PEAK: m/z int. rel.int. | 548 PK$PEAK: m/z int. rel.int. |
| 549 116.071062088013 17376.2722167969 5.66 | 549 116.071062088013 17376.2722167969 5.66 |
| 550 119.019195556641 2770.42236328125 0.9 | 550 119.019195556641 2770.42236328125 0.9 |
| 551 125.07137298584 5385.11376953125 1.75 | 551 125.07137298584 5385.11376953125 1.75 |
| 563 203.138000488281 101691.2578125 33.1 | 563 203.138000488281 101691.2578125 33.1 |
| 564 203.139312744141 47779.91796875 15.55 | 564 203.139312744141 47779.91796875 15.55 |
| 565 203.152606964111 14545.0900268555 4.73 | 565 203.152606964111 14545.0900268555 4.73 |
| 566 204.817932128906 6029.38134765625 1.96 | 566 204.817932128906 6029.38134765625 1.96 |
| 567 | 567 |
| 568 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA | 568 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA | adduct:NA |
| 569 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 | 569 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 |
| 570 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 | 570 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 |
| 571 XCMS groupid (grpid): 152 | 571 XCMS groupid (grpid): 152 |
| 572 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 572 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 573 PK$NUM_PEAK: 26 | 573 PK$NUM_PEAK: 26 |
| 574 PK$PEAK: m/z int. rel.int. | 574 PK$PEAK: m/z int. rel.int. |
| 575 101.024070739746 2549.65844726562 0.09 | 575 101.024070739746 2549.65844726562 0.09 |
| 576 103.039485931396 24553.8669433594 0.91 | 576 103.039485931396 24553.8669433594 0.91 |
| 577 103.384941101074 28550.306640625 1.06 | 577 103.384941101074 28550.306640625 1.06 |
| 597 173.963897705078 26845.693359375 0.99 | 597 173.963897705078 26845.693359375 0.99 |
| 598 186.075775146484 5275.0185546875 0.2 | 598 186.075775146484 5275.0185546875 0.2 |
| 599 186.56770324707 2513.05346679688 0.09 | 599 186.56770324707 2513.05346679688 0.09 |
| 600 204.122978210449 2704658.19140625 100 | 600 204.122978210449 2704658.19140625 100 |
| 601 | 601 |
| 602 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA | 602 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA | adduct:NA |
| 603 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 | 603 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 |
| 604 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 | 604 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 |
| 605 XCMS groupid (grpid): 158 | 605 XCMS groupid (grpid): 158 |
| 606 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 606 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 607 PK$NUM_PEAK: 19 | 607 PK$NUM_PEAK: 19 |
| 608 PK$PEAK: m/z int. rel.int. | 608 PK$PEAK: m/z int. rel.int. |
| 609 102.055213928223 14664.9248046875 10.68 | 609 102.055213928223 14664.9248046875 10.68 |
| 610 104.992233276367 2625.12451171875 1.91 | 610 104.992233276367 2625.12451171875 1.91 |
| 611 120.00316619873 3167.53002929688 2.31 | 611 120.00316619873 3167.53002929688 2.31 |
| 624 207.034118652344 5699.5263671875 4.15 | 624 207.034118652344 5699.5263671875 4.15 |
| 625 207.052230834961 15843.6455078125 11.54 | 625 207.052230834961 15843.6455078125 11.54 |
| 626 207.098617553711 2919.48852539062 2.13 | 626 207.098617553711 2919.48852539062 2.13 |
| 627 207.174377441406 3961.92211914062 2.88 | 627 207.174377441406 3961.92211914062 2.88 |
| 628 | 628 |
| 629 RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA | 629 RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA | adduct:NA |
| 630 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 | 630 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 |
| 631 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 | 631 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 |
| 632 XCMS groupid (grpid): 172 | 632 XCMS groupid (grpid): 172 |
| 633 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 633 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 634 PK$NUM_PEAK: 14 | 634 PK$NUM_PEAK: 14 |
| 635 PK$PEAK: m/z int. rel.int. | 635 PK$PEAK: m/z int. rel.int. |
| 636 100.022003173828 18210.814453125 0.48 | 636 100.022003173828 18210.814453125 0.48 |
| 637 112.021865844727 105520.359375 2.8 | 637 112.021865844727 105520.359375 2.8 |
| 638 112.029098510742 4534.3564453125 0.12 | 638 112.029098510742 4534.3564453125 0.12 |
| 646 170.074661254883 55442.0390625 1.47 | 646 170.074661254883 55442.0390625 1.47 |
| 647 197.064270019531 5371.8564453125 0.14 | 647 197.064270019531 5371.8564453125 0.14 |
| 648 197.093124389648 3679.029296875 0.1 | 648 197.093124389648 3679.029296875 0.1 |
| 649 214.064468383789 307880.84375 8.16 | 649 214.064468383789 307880.84375 8.16 |
| 650 | 650 |
| 651 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA | 651 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA | adduct:NA |
| 652 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 | 652 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 |
| 653 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 | 653 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 |
| 654 XCMS groupid (grpid): 180 | 654 XCMS groupid (grpid): 180 |
| 655 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 655 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 656 PK$NUM_PEAK: 3 | 656 PK$NUM_PEAK: 3 |
| 657 PK$PEAK: m/z int. rel.int. | 657 PK$PEAK: m/z int. rel.int. |
| 658 129.054916381836 3304.31335449219 28.7 | 658 129.054916381836 3304.31335449219 28.7 |
| 659 159.066215515137 3238.22875976562 28.13 | 659 159.066215515137 3238.22875976562 28.13 |
| 660 218.138671875 11511.6791992188 100 | 660 218.138671875 11511.6791992188 100 |
| 661 | 661 |
| 662 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA | 662 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA | adduct:NA |
| 663 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 | 663 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 |
| 664 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 | 664 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 |
| 665 XCMS groupid (grpid): 182 | 665 XCMS groupid (grpid): 182 |
| 666 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 666 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 667 PK$NUM_PEAK: 23 | 667 PK$NUM_PEAK: 23 |
| 668 PK$PEAK: m/z int. rel.int. | 668 PK$PEAK: m/z int. rel.int. |
| 669 105.063270568848 4203.001953125 0.19 | 669 105.063270568848 4203.001953125 0.19 |
| 670 110.096893310547 4522.54443359375 0.21 | 670 110.096893310547 4522.54443359375 0.21 |
| 671 112.11270904541 5338.60205078125 0.24 | 671 112.11270904541 5338.60205078125 0.24 |
| 688 203.142929077148 100537.1796875 4.59 | 688 203.142929077148 100537.1796875 4.59 |
| 689 219.133995056152 205882.671875 9.4 | 689 219.133995056152 205882.671875 9.4 |
| 690 219.17414855957 312209.53125 14.26 | 690 219.17414855957 312209.53125 14.26 |
| 691 222.249847412109 3721.74389648438 0.17 | 691 222.249847412109 3721.74389648438 0.17 |
| 692 | 692 |
| 693 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA | 693 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA | adduct:NA |
| 694 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 | 694 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 |
| 695 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 | 695 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 |
| 696 XCMS groupid (grpid): 199 | 696 XCMS groupid (grpid): 199 |
| 697 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 697 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 698 PK$NUM_PEAK: 50 | 698 PK$NUM_PEAK: 50 |
| 699 PK$PEAK: m/z int. rel.int. | 699 PK$PEAK: m/z int. rel.int. |
| 700 109.063594818115 4099.17810058594 0.09 | 700 109.063594818115 4099.17810058594 0.09 |
| 701 110.071586608887 4606571.125 100 | 701 110.071586608887 4606571.125 100 |
| 702 111.055355072021 16824.1384277344 0.37 | 702 111.055355072021 16824.1384277344 0.37 |
| 746 224.923370361328 3780.64306640625 0.08 | 746 224.923370361328 3780.64306640625 0.08 |
| 747 227.097503662109 23334.078125 0.51 | 747 227.097503662109 23334.078125 0.51 |
| 748 227.113609313965 227937.2578125 4.95 | 748 227.113609313965 227937.2578125 4.95 |
| 749 227.117202758789 127066.21484375 2.76 | 749 227.117202758789 127066.21484375 2.76 |
| 750 | 750 |
| 751 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA | 751 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA | adduct:NA |
| 752 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 | 752 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 |
| 753 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 | 753 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 |
| 754 XCMS groupid (grpid): 205 | 754 XCMS groupid (grpid): 205 |
| 755 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 755 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 756 PK$NUM_PEAK: 12 | 756 PK$NUM_PEAK: 12 |
| 757 PK$PEAK: m/z int. rel.int. | 757 PK$PEAK: m/z int. rel.int. |
| 758 114.05523109436 66915.3701171875 5.81 | 758 114.05523109436 66915.3701171875 5.81 |
| 759 114.091661453247 33961.0014648438 2.95 | 759 114.091661453247 33961.0014648438 2.95 |
| 760 116.070810317993 22184.2001953125 1.93 | 760 116.070810317993 22184.2001953125 1.93 |
| 766 155.118011474609 11454.3654785156 1 | 766 155.118011474609 11454.3654785156 1 |
| 767 170.080986022949 42620.857421875 3.7 | 767 170.080986022949 42620.857421875 3.7 |
| 768 183.112724304199 127935.296875 11.12 | 768 183.112724304199 127935.296875 11.12 |
| 769 229.154579162598 1150887.0625 100 | 769 229.154579162598 1150887.0625 100 |
| 770 | 770 |
| 771 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA | 771 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA | adduct:NA |
| 772 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 | 772 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 |
| 773 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 | 773 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 |
| 774 XCMS groupid (grpid): 206 | 774 XCMS groupid (grpid): 206 |
| 775 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 775 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 776 PK$NUM_PEAK: 29 | 776 PK$NUM_PEAK: 29 |
| 777 PK$PEAK: m/z int. rel.int. | 777 PK$PEAK: m/z int. rel.int. |
| 778 100.23999786377 2375.47680664062 3.65 | 778 100.23999786377 2375.47680664062 3.65 |
| 779 103.442092895508 2566.20703125 3.94 | 779 103.442092895508 2566.20703125 3.94 |
| 780 118.637107849121 2638.11669921875 4.05 | 780 118.637107849121 2638.11669921875 4.05 |
| 803 230.138221740723 65130.369140625 100 | 803 230.138221740723 65130.369140625 100 |
| 804 230.155090332031 8631.9453125 13.25 | 804 230.155090332031 8631.9453125 13.25 |
| 805 230.157638549805 8235.0732421875 12.64 | 805 230.157638549805 8235.0732421875 12.64 |
| 806 252.623626708984 2589.5390625 3.98 | 806 252.623626708984 2589.5390625 3.98 |
| 807 | 807 |
| 808 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA | 808 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA | adduct:NA |
| 809 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 | 809 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 |
| 810 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 | 810 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 |
| 811 XCMS groupid (grpid): 209 | 811 XCMS groupid (grpid): 209 |
| 812 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 812 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 813 PK$NUM_PEAK: 10 | 813 PK$NUM_PEAK: 10 |
| 814 PK$PEAK: m/z int. rel.int. | 814 PK$PEAK: m/z int. rel.int. |
| 815 111.466903686523 3197.19702148438 12.37 | 815 111.466903686523 3197.19702148438 12.37 |
| 816 116.07112121582 3271.9736328125 12.66 | 816 116.07112121582 3271.9736328125 12.66 |
| 817 116.427024841309 2544.30590820312 9.85 | 817 116.427024841309 2544.30590820312 9.85 |
| 821 179.655456542969 2593.84716796875 10.04 | 821 179.655456542969 2593.84716796875 10.04 |
| 822 185.16487121582 8175.68310546875 31.64 | 822 185.16487121582 8175.68310546875 31.64 |
| 823 231.170913696289 13019.9536132812 50.38 | 823 231.170913696289 13019.9536132812 50.38 |
| 824 242.216293334961 3109.39599609375 12.03 | 824 242.216293334961 3109.39599609375 12.03 |
| 825 | 825 |
| 826 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA | 826 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA | adduct:NA |
| 827 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 | 827 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 |
| 828 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 | 828 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 |
| 829 XCMS groupid (grpid): 214 | 829 XCMS groupid (grpid): 214 |
| 830 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 830 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 831 PK$NUM_PEAK: 10 | 831 PK$NUM_PEAK: 10 |
| 832 PK$PEAK: m/z int. rel.int. | 832 PK$PEAK: m/z int. rel.int. |
| 833 101.071445465088 51549.6220703125 22.45 | 833 101.071445465088 51549.6220703125 22.45 |
| 834 102.055372238159 59090.75 25.73 | 834 102.055372238159 59090.75 25.73 |
| 835 120.065715789795 229656.7109375 100 | 835 120.065715789795 229656.7109375 100 |
| 839 152.106994628906 4649.77038574219 2.02 | 839 152.106994628906 4649.77038574219 2.02 |
| 840 187.144111633301 99860.6418457031 43.48 | 840 187.144111633301 99860.6418457031 43.48 |
| 841 215.139053344727 44730.51171875 19.48 | 841 215.139053344727 44730.51171875 19.48 |
| 842 233.149715423584 36734.1889648438 16 | 842 233.149715423584 36734.1889648438 16 |
| 843 | 843 |
| 844 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA | 844 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA | adduct:NA |
| 845 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 | 845 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 |
| 846 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 | 846 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 |
| 847 XCMS groupid (grpid): 234 | 847 XCMS groupid (grpid): 234 |
| 848 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 848 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 849 PK$NUM_PEAK: 13 | 849 PK$NUM_PEAK: 13 |
| 850 PK$PEAK: m/z int. rel.int. | 850 PK$PEAK: m/z int. rel.int. |
| 851 104.992706298828 378396.8125 100 | 851 104.992706298828 378396.8125 100 |
| 852 104.999923706055 7185.41552734375 1.9 | 852 104.999923706055 7185.41552734375 1.9 |
| 853 134.019111633301 14298.7292480469 3.78 | 853 134.019111633301 14298.7292480469 3.78 |
| 860 186.912002563477 72985.9140625 19.29 | 860 186.912002563477 72985.9140625 19.29 |
| 861 186.995803833008 4622.62060546875 1.22 | 861 186.995803833008 4622.62060546875 1.22 |
| 862 204.922698974609 55473.91796875 14.66 | 862 204.922698974609 55473.91796875 14.66 |
| 863 216.667694091797 2451.92456054688 0.65 | 863 216.667694091797 2451.92456054688 0.65 |
| 864 | 864 |
| 865 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA | 865 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA | adduct:NA |
| 866 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 | 866 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 |
| 867 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 | 867 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 |
| 868 XCMS groupid (grpid): 235 | 868 XCMS groupid (grpid): 235 |
| 869 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 869 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 870 PK$NUM_PEAK: 12 | 870 PK$NUM_PEAK: 12 |
| 871 PK$PEAK: m/z int. rel.int. | 871 PK$PEAK: m/z int. rel.int. |
| 872 102.847290039062 7233.47998046875 0.35 | 872 102.847290039062 7233.47998046875 0.35 |
| 873 103.039363861084 10410.1005859375 0.51 | 873 103.039363861084 10410.1005859375 0.51 |
| 874 113.034893035889 2059466.625 100 | 874 113.034893035889 2059466.625 100 |
| 880 158.082015991211 5685.69775390625 0.28 | 880 158.082015991211 5685.69775390625 0.28 |
| 881 183.691345214844 6732.88623046875 0.33 | 881 183.691345214844 6732.88623046875 0.33 |
| 882 245.16056060791 18422.296875 0.89 | 882 245.16056060791 18422.296875 0.89 |
| 883 269.657653808594 5373.13623046875 0.26 | 883 269.657653808594 5373.13623046875 0.26 |
| 884 | 884 |
| 885 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA | 885 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA | adduct:NA |
| 886 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 | 886 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 |
| 887 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 | 887 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 |
| 888 XCMS groupid (grpid): 238 | 888 XCMS groupid (grpid): 238 |
| 889 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 889 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 890 PK$NUM_PEAK: 53 | 890 PK$NUM_PEAK: 53 |
| 891 PK$PEAK: m/z int. rel.int. | 891 PK$PEAK: m/z int. rel.int. |
| 892 100.075996398926 13907.2685546875 1.41 | 892 100.075996398926 13907.2685546875 1.41 |
| 893 101.071376800537 78530.54296875 7.97 | 893 101.071376800537 78530.54296875 7.97 |
| 894 101.107837677002 13021.5205078125 1.32 | 894 101.107837677002 13021.5205078125 1.32 |
| 941 246.142807006836 36884.310546875 3.74 | 941 246.142807006836 36884.310546875 3.74 |
| 942 246.180618286133 44683.25 4.53 | 942 246.180618286133 44683.25 4.53 |
| 943 246.202621459961 5074.580078125 0.51 | 943 246.202621459961 5074.580078125 0.51 |
| 944 262.875 3137.12841796875 0.32 | 944 262.875 3137.12841796875 0.32 |
| 945 | 945 |
| 946 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA | 946 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA | adduct:NA |
| 947 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 | 947 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 |
| 948 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 | 948 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 |
| 949 XCMS groupid (grpid): 241 | 949 XCMS groupid (grpid): 241 |
| 950 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 950 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 951 PK$NUM_PEAK: 5 | 951 PK$NUM_PEAK: 5 |
| 952 PK$PEAK: m/z int. rel.int. | 952 PK$PEAK: m/z int. rel.int. |
| 953 138.091659545898 13378.8500976562 19.75 | 953 138.091659545898 13378.8500976562 19.75 |
| 954 155.117858886719 15192.2561035156 22.42 | 954 155.117858886719 15192.2561035156 22.42 |
| 955 183.112731933594 67754.4091796875 100 | 955 183.112731933594 67754.4091796875 100 |
| 956 229.118698120117 15290.9594726562 22.57 | 956 229.118698120117 15290.9594726562 22.57 |
| 957 247.128921508789 19688.0512695312 29.06 | 957 247.128921508789 19688.0512695312 29.06 |
| 958 | 958 |
| 959 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA | 959 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA | adduct:NA |
| 960 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 | 960 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 |
| 961 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 | 961 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 |
| 962 XCMS groupid (grpid): 246 | 962 XCMS groupid (grpid): 246 |
| 963 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 963 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 964 PK$NUM_PEAK: 35 | 964 PK$NUM_PEAK: 35 |
| 965 PK$PEAK: m/z int. rel.int. | 965 PK$PEAK: m/z int. rel.int. |
| 966 100.417434692383 3012.53979492188 0.28 | 966 100.417434692383 3012.53979492188 0.28 |
| 967 102.05534362793 5758.3828125 0.54 | 967 102.05534362793 5758.3828125 0.54 |
| 968 110.071601867676 46123.9765625 4.3 | 968 110.071601867676 46123.9765625 4.3 |
| 997 203.09098815918 35861.9765625 3.34 | 997 203.09098815918 35861.9765625 3.34 |
| 998 232.069046020508 176954.0859375 16.5 | 998 232.069046020508 176954.0859375 16.5 |
| 999 249.095626831055 776862.5 72.44 | 999 249.095626831055 776862.5 72.44 |
| 1000 256.981597900391 3960.87768554688 0.37 | 1000 256.981597900391 3960.87768554688 0.37 |
| 1001 | 1001 |
| 1002 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA | 1002 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA | adduct:NA |
| 1003 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 | 1003 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 |
| 1004 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 | 1004 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 |
| 1005 XCMS groupid (grpid): 254 | 1005 XCMS groupid (grpid): 254 |
| 1006 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1006 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1007 PK$NUM_PEAK: 18 | 1007 PK$NUM_PEAK: 18 |
| 1008 PK$PEAK: m/z int. rel.int. | 1008 PK$PEAK: m/z int. rel.int. |
| 1009 107.091743469238 2954.37670898438 3.72 | 1009 107.091743469238 2954.37670898438 3.72 |
| 1010 107.339874267578 2320.88403320312 2.92 | 1010 107.339874267578 2320.88403320312 2.92 |
| 1011 110.071685791016 35854.03515625 45.17 | 1011 110.071685791016 35854.03515625 45.17 |
| 1023 200.121810913086 2855.59790039062 3.6 | 1023 200.121810913086 2855.59790039062 3.6 |
| 1024 212.793746948242 3007.59448242188 3.79 | 1024 212.793746948242 3007.59448242188 3.79 |
| 1025 235.118865966797 4881.416015625 6.15 | 1025 235.118865966797 4881.416015625 6.15 |
| 1026 253.152229309082 79373.50390625 100 | 1026 253.152229309082 79373.50390625 100 |
| 1027 | 1027 |
| 1028 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA | 1028 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA | adduct:NA |
| 1029 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 | 1029 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 |
| 1030 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 | 1030 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 |
| 1031 XCMS groupid (grpid): 268 | 1031 XCMS groupid (grpid): 268 |
| 1032 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1032 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1033 PK$NUM_PEAK: 23 | 1033 PK$NUM_PEAK: 23 |
| 1034 PK$PEAK: m/z int. rel.int. | 1034 PK$PEAK: m/z int. rel.int. |
| 1035 101.071380615234 114815.37109375 23.87 | 1035 101.071380615234 114815.37109375 23.87 |
| 1036 101.107915878296 11081.80859375 2.3 | 1036 101.107915878296 11081.80859375 2.3 |
| 1037 102.055484771729 26084.1904296875 5.42 | 1037 102.055484771729 26084.1904296875 5.42 |
| 1054 242.149703979492 437216.94140625 90.89 | 1054 242.149703979492 437216.94140625 90.89 |
| 1055 243.13374710083 59472.890625 12.36 | 1055 243.13374710083 59472.890625 12.36 |
| 1056 260.160194396973 87506.4096679688 18.19 | 1056 260.160194396973 87506.4096679688 18.19 |
| 1057 260.196388244629 21219.4587402344 4.41 | 1057 260.196388244629 21219.4587402344 4.41 |
| 1058 | 1058 |
| 1059 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA | 1059 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA | adduct:NA |
| 1060 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 | 1060 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 |
| 1061 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 | 1061 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 |
| 1062 XCMS groupid (grpid): 278 | 1062 XCMS groupid (grpid): 278 |
| 1063 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1063 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1064 PK$NUM_PEAK: 20 | 1064 PK$NUM_PEAK: 20 |
| 1065 PK$PEAK: m/z int. rel.int. | 1065 PK$PEAK: m/z int. rel.int. |
| 1066 102.054862976074 2515.89672851562 17.27 | 1066 102.054862976074 2515.89672851562 17.27 |
| 1067 104.229377746582 2670.97973632812 18.33 | 1067 104.229377746582 2670.97973632812 18.33 |
| 1068 107.425888061523 3018.11962890625 20.72 | 1068 107.425888061523 3018.11962890625 20.72 |
| 1082 181.097015380859 4316.86547851562 29.63 | 1082 181.097015380859 4316.86547851562 29.63 |
| 1083 199.107887268066 14568.2543945312 100 | 1083 199.107887268066 14568.2543945312 100 |
| 1084 215.066757202148 2878.05126953125 19.76 | 1084 215.066757202148 2878.05126953125 19.76 |
| 1085 263.089477539062 2743.9130859375 18.83 | 1085 263.089477539062 2743.9130859375 18.83 |
| 1086 | 1086 |
| 1087 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA | 1087 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA | adduct:NA |
| 1088 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 | 1088 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 |
| 1089 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 | 1089 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 |
| 1090 XCMS groupid (grpid): 282 | 1090 XCMS groupid (grpid): 282 |
| 1091 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1091 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1092 PK$NUM_PEAK: 26 | 1092 PK$NUM_PEAK: 26 |
| 1093 PK$PEAK: m/z int. rel.int. | 1093 PK$PEAK: m/z int. rel.int. |
| 1094 100.917579650879 5901.88012695312 8.09 | 1094 100.917579650879 5901.88012695312 8.09 |
| 1095 114.893154144287 26118.32421875 35.8 | 1095 114.893154144287 26118.32421875 35.8 |
| 1096 116.069046020508 2184.07983398438 2.99 | 1096 116.069046020508 2184.07983398438 2.99 |
| 1116 207.05184173584 14531.7172851562 19.92 | 1116 207.05184173584 14531.7172851562 19.92 |
| 1117 218.967933654785 9198.8681640625 12.61 | 1117 218.967933654785 9198.8681640625 12.61 |
| 1118 221.051002502441 15606.8374023438 21.39 | 1118 221.051002502441 15606.8374023438 21.39 |
| 1119 265.072769165039 5121.220703125 7.02 | 1119 265.072769165039 5121.220703125 7.02 |
| 1120 | 1120 |
| 1121 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA | 1121 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA | adduct:NA |
| 1122 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 | 1122 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 |
| 1123 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 | 1123 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 |
| 1124 XCMS groupid (grpid): 298 | 1124 XCMS groupid (grpid): 298 |
| 1125 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1125 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1126 PK$NUM_PEAK: 24 | 1126 PK$NUM_PEAK: 24 |
| 1127 PK$PEAK: m/z int. rel.int. | 1127 PK$PEAK: m/z int. rel.int. |
| 1128 104.992702484131 2385384.125 100 | 1128 104.992702484131 2385384.125 100 |
| 1129 112.895988464355 53725.052734375 2.25 | 1129 112.895988464355 53725.052734375 2.25 |
| 1130 113.738670349121 3244.43115234375 0.14 | 1130 113.738670349121 3244.43115234375 0.14 |
| 1148 269.085510253906 8565.349609375 0.36 | 1148 269.085510253906 8565.349609375 0.36 |
| 1149 269.111618041992 15797.35546875 0.66 | 1149 269.111618041992 15797.35546875 0.66 |
| 1150 273.454193115234 2715.39135742188 0.11 | 1150 273.454193115234 2715.39135742188 0.11 |
| 1151 276.519256591797 3091.81103515625 0.13 | 1151 276.519256591797 3091.81103515625 0.13 |
| 1152 | 1152 |
| 1153 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA | 1153 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA | adduct:NA |
| 1154 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 | 1154 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 |
| 1155 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 | 1155 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 |
| 1156 XCMS groupid (grpid): 303 | 1156 XCMS groupid (grpid): 303 |
| 1157 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1157 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1158 PK$NUM_PEAK: 59 | 1158 PK$NUM_PEAK: 59 |
| 1159 PK$PEAK: m/z int. rel.int. | 1159 PK$PEAK: m/z int. rel.int. |
| 1160 100.076238632202 13580.1105957031 1.92 | 1160 100.076238632202 13580.1105957031 1.92 |
| 1161 110.023941040039 4066.50732421875 0.58 | 1161 110.023941040039 4066.50732421875 0.58 |
| 1162 110.07160949707 5794.01782226562 0.82 | 1162 110.07160949707 5794.01782226562 0.82 |
| 1215 255.11735534668 6694.04296875 0.95 | 1215 255.11735534668 6694.04296875 0.95 |
| 1216 255.122634887695 4730.10205078125 0.67 | 1216 255.122634887695 4730.10205078125 0.67 |
| 1217 255.14493560791 197644.3359375 28.01 | 1217 255.14493560791 197644.3359375 28.01 |
| 1218 272.171417236328 705557.640625 100 | 1218 272.171417236328 705557.640625 100 |
| 1219 | 1219 |
| 1220 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA | 1220 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA | adduct:NA |
| 1221 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 | 1221 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 |
| 1222 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 | 1222 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 |
| 1223 XCMS groupid (grpid): 306 | 1223 XCMS groupid (grpid): 306 |
| 1224 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1224 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1225 PK$NUM_PEAK: 22 | 1225 PK$NUM_PEAK: 22 |
| 1226 PK$PEAK: m/z int. rel.int. | 1226 PK$PEAK: m/z int. rel.int. |
| 1227 101.068878173828 3083.6005859375 2.16 | 1227 101.068878173828 3083.6005859375 2.16 |
| 1228 107.794586181641 2516.4248046875 1.76 | 1228 107.794586181641 2516.4248046875 1.76 |
| 1229 111.12141418457 2919.10546875 2.04 | 1229 111.12141418457 2919.10546875 2.04 |
| 1245 213.804061889648 2904.75952148438 2.03 | 1245 213.804061889648 2904.75952148438 2.03 |
| 1246 240.998413085938 3096.86401367188 2.16 | 1246 240.998413085938 3096.86401367188 2.16 |
| 1247 244.528472900391 3161.3740234375 2.21 | 1247 244.528472900391 3161.3740234375 2.21 |
| 1248 293.943817138672 3003.84594726562 2.1 | 1248 293.943817138672 3003.84594726562 2.1 |
| 1249 | 1249 |
| 1250 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA | 1250 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA | adduct:NA |
| 1251 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 | 1251 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 |
| 1252 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 | 1252 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 |
| 1253 XCMS groupid (grpid): 311 | 1253 XCMS groupid (grpid): 311 |
| 1254 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1254 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1255 PK$NUM_PEAK: 36 | 1255 PK$NUM_PEAK: 36 |
| 1256 PK$PEAK: m/z int. rel.int. | 1256 PK$PEAK: m/z int. rel.int. |
| 1257 101.117088317871 2863.08325195312 4.34 | 1257 101.117088317871 2863.08325195312 4.34 |
| 1258 102.055328369141 40213.029296875 61.01 | 1258 102.055328369141 40213.029296875 61.01 |
| 1259 103.058689117432 30321.7890625 46 | 1259 103.058689117432 30321.7890625 46 |
| 1289 260.095977783203 11718.8095703125 17.78 | 1289 260.095977783203 11718.8095703125 17.78 |
| 1290 261.079376220703 10932.662109375 16.59 | 1290 261.079376220703 10932.662109375 16.59 |
| 1291 278.105987548828 5054.4541015625 7.67 | 1291 278.105987548828 5054.4541015625 7.67 |
| 1292 296.483093261719 2672.47143554688 4.05 | 1292 296.483093261719 2672.47143554688 4.05 |
| 1293 | 1293 |
| 1294 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA | 1294 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA | adduct:NA |
| 1295 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 | 1295 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 |
| 1296 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 | 1296 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 |
| 1297 XCMS groupid (grpid): 313 | 1297 XCMS groupid (grpid): 313 |
| 1298 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1298 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1299 PK$NUM_PEAK: 27 | 1299 PK$NUM_PEAK: 27 |
| 1300 PK$PEAK: m/z int. rel.int. | 1300 PK$PEAK: m/z int. rel.int. |
| 1301 102.055374145508 99060.15625 12.22 | 1301 102.055374145508 99060.15625 12.22 |
| 1302 104.053268432617 810346.25 100 | 1302 104.053268432617 810346.25 100 |
| 1303 105.037216186523 4860.92724609375 0.6 | 1303 105.037216186523 4860.92724609375 0.6 |
| 1324 186.126800537109 3235.509765625 0.4 | 1324 186.126800537109 3235.509765625 0.4 |
| 1325 216.06852722168 75573.1875 9.33 | 1325 216.06852722168 75573.1875 9.33 |
| 1326 262.074645996094 45437.76171875 5.61 | 1326 262.074645996094 45437.76171875 5.61 |
| 1327 279.099304199219 7316.77685546875 0.9 | 1327 279.099304199219 7316.77685546875 0.9 |
| 1328 | 1328 |
| 1329 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA | 1329 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA | adduct:NA |
| 1330 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 | 1330 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 |
| 1331 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 | 1331 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 |
| 1332 XCMS groupid (grpid): 315 | 1332 XCMS groupid (grpid): 315 |
| 1333 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1333 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1334 PK$NUM_PEAK: 64 | 1334 PK$NUM_PEAK: 64 |
| 1335 PK$PEAK: m/z int. rel.int. | 1335 PK$PEAK: m/z int. rel.int. |
| 1336 116.98596572876 61798.4921875 36.7 | 1336 116.98596572876 61798.4921875 36.7 |
| 1337 120.081001281738 11129.6591796875 6.61 | 1337 120.081001281738 11129.6591796875 6.61 |
| 1338 122.500762939453 2979.67431640625 1.77 | 1338 122.500762939453 2979.67431640625 1.77 |
| 1396 279.905609130859 3107.13793945312 1.85 | 1396 279.905609130859 3107.13793945312 1.85 |
| 1397 280.049163818359 13564.6298828125 8.06 | 1397 280.049163818359 13564.6298828125 8.06 |
| 1398 280.126480102539 3986.17358398438 2.37 | 1398 280.126480102539 3986.17358398438 2.37 |
| 1399 302.081359863281 12904.4560546875 7.66 | 1399 302.081359863281 12904.4560546875 7.66 |
| 1400 | 1400 |
| 1401 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA | 1401 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA | adduct:NA |
| 1402 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 | 1402 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 |
| 1403 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 | 1403 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 |
| 1404 XCMS groupid (grpid): 320 | 1404 XCMS groupid (grpid): 320 |
| 1405 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1405 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1406 PK$NUM_PEAK: 15 | 1406 PK$NUM_PEAK: 15 |
| 1407 PK$PEAK: m/z int. rel.int. | 1407 PK$PEAK: m/z int. rel.int. |
| 1408 101.264610290527 2750.7802734375 0.33 | 1408 101.264610290527 2750.7802734375 0.33 |
| 1409 103.054683685303 29620.525390625 3.51 | 1409 103.054683685303 29620.525390625 3.51 |
| 1410 119.951507568359 2629.16333007812 0.31 | 1410 119.951507568359 2629.16333007812 0.31 |
| 1419 196.631576538086 2650.54321289062 0.31 | 1419 196.631576538086 2650.54321289062 0.31 |
| 1420 221.813919067383 2534.84301757812 0.3 | 1420 221.813919067383 2534.84301757812 0.3 |
| 1421 239.329803466797 2676.6943359375 0.32 | 1421 239.329803466797 2676.6943359375 0.32 |
| 1422 267.996520996094 2868.07666015625 0.34 | 1422 267.996520996094 2868.07666015625 0.34 |
| 1423 | 1423 |
| 1424 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA | 1424 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA | adduct:NA |
| 1425 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 | 1425 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 |
| 1426 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 | 1426 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 |
| 1427 XCMS groupid (grpid): 329 | 1427 XCMS groupid (grpid): 329 |
| 1428 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1428 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1429 PK$NUM_PEAK: 21 | 1429 PK$NUM_PEAK: 21 |
| 1430 PK$PEAK: m/z int. rel.int. | 1430 PK$PEAK: m/z int. rel.int. |
| 1431 102.877166748047 11391.2080078125 0.4 | 1431 102.877166748047 11391.2080078125 0.4 |
| 1432 103.039432525635 42304.3100585938 1.48 | 1432 103.039432525635 42304.3100585938 1.48 |
| 1433 108.379875183105 10036.453125 0.35 | 1433 108.379875183105 10036.453125 0.35 |
| 1448 169.74462890625 11478.4873046875 0.4 | 1448 169.74462890625 11478.4873046875 0.4 |
| 1449 276.099914550781 12241.7314453125 0.43 | 1449 276.099914550781 12241.7314453125 0.43 |
| 1450 283.922821044922 10031.16015625 0.35 | 1450 283.922821044922 10031.16015625 0.35 |
| 1451 301.9716796875 10684.52734375 0.37 | 1451 301.9716796875 10684.52734375 0.37 |
| 1452 | 1452 |
| 1453 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA | 1453 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA | adduct:NA |
| 1454 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 | 1454 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 |
| 1455 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 | 1455 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 |
| 1456 XCMS groupid (grpid): 332 | 1456 XCMS groupid (grpid): 332 |
| 1457 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1457 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1458 PK$NUM_PEAK: 12 | 1458 PK$NUM_PEAK: 12 |
| 1459 PK$PEAK: m/z int. rel.int. | 1459 PK$PEAK: m/z int. rel.int. |
| 1460 111.116577148438 2635.97485351562 3.74 | 1460 111.116577148438 2635.97485351562 3.74 |
| 1461 113.805793762207 2529.7333984375 3.59 | 1461 113.805793762207 2529.7333984375 3.59 |
| 1462 127.086990356445 3527.62426757812 5 | 1462 127.086990356445 3527.62426757812 5 |
| 1468 230.111846923828 3778.5263671875 5.36 | 1468 230.111846923828 3778.5263671875 5.36 |
| 1469 269.040222167969 2981.3544921875 4.23 | 1469 269.040222167969 2981.3544921875 4.23 |
| 1470 287.050201416016 70541.3828125 100 | 1470 287.050201416016 70541.3828125 100 |
| 1471 304.021636962891 2973.06982421875 4.21 | 1471 304.021636962891 2973.06982421875 4.21 |
| 1472 | 1472 |
| 1473 RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA | 1473 RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA | adduct:NA |
| 1474 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 | 1474 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 |
| 1475 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 | 1475 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 |
| 1476 XCMS groupid (grpid): 346 | 1476 XCMS groupid (grpid): 346 |
| 1477 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1477 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1478 PK$NUM_PEAK: 17 | 1478 PK$NUM_PEAK: 17 |
| 1479 PK$PEAK: m/z int. rel.int. | 1479 PK$PEAK: m/z int. rel.int. |
| 1480 112.08748626709 146886.8125 0.82 | 1480 112.08748626709 146886.8125 0.82 |
| 1481 112.094039916992 21488.705078125 0.12 | 1481 112.094039916992 21488.705078125 0.12 |
| 1482 113.071746826172 19570.8203125 0.11 | 1482 113.071746826172 19570.8203125 0.11 |
| 1493 248.061279296875 26782.0078125 0.15 | 1493 248.061279296875 26782.0078125 0.15 |
| 1494 287.312866210938 15858.4033203125 0.09 | 1494 287.312866210938 15858.4033203125 0.09 |
| 1495 303.088562011719 14864.9921875 0.08 | 1495 303.088562011719 14864.9921875 0.08 |
| 1496 309.474395751953 14699.423828125 0.08 | 1496 309.474395751953 14699.423828125 0.08 |
| 1497 | 1497 |
| 1498 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA | 1498 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA | adduct:NA |
| 1499 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 | 1499 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 |
| 1500 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 | 1500 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 |
| 1501 XCMS groupid (grpid): 350 | 1501 XCMS groupid (grpid): 350 |
| 1502 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1502 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1503 PK$NUM_PEAK: 27 | 1503 PK$NUM_PEAK: 27 |
| 1504 PK$PEAK: m/z int. rel.int. | 1504 PK$PEAK: m/z int. rel.int. |
| 1505 100.03960609436 9276.67614746094 2.06 | 1505 100.03960609436 9276.67614746094 2.06 |
| 1506 100.112558364868 5085.96807861328 1.13 | 1506 100.112558364868 5085.96807861328 1.13 |
| 1507 112.039535522461 31905.9140625 7.1 | 1507 112.039535522461 31905.9140625 7.1 |
| 1528 248.149139404297 51439.48828125 11.44 | 1528 248.149139404297 51439.48828125 11.44 |
| 1529 258.133453369141 262517.1796875 58.4 | 1529 258.133453369141 262517.1796875 58.4 |
| 1530 276.143997192383 282184.421875 62.77 | 1530 276.143997192383 282184.421875 62.77 |
| 1531 294.143478393555 9554.22521972656 2.13 | 1531 294.143478393555 9554.22521972656 2.13 |
| 1532 | 1532 |
| 1533 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA | 1533 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA | adduct:NA |
| 1534 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 | 1534 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 |
| 1535 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 | 1535 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 |
| 1536 XCMS groupid (grpid): 353 | 1536 XCMS groupid (grpid): 353 |
| 1537 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1537 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1538 PK$NUM_PEAK: 17 | 1538 PK$NUM_PEAK: 17 |
| 1539 PK$PEAK: m/z int. rel.int. | 1539 PK$PEAK: m/z int. rel.int. |
| 1540 102.055332183838 142006.7578125 1.76 | 1540 102.055332183838 142006.7578125 1.76 |
| 1541 103.047687530518 8375.70458984375 0.1 | 1541 103.047687530518 8375.70458984375 0.1 |
| 1542 103.054668426514 268094.84375 3.32 | 1542 103.054668426514 268094.84375 3.32 |
| 1553 260.092071533203 5487.70556640625 0.07 | 1553 260.092071533203 5487.70556640625 0.07 |
| 1554 277.120513916016 6250.375 0.08 | 1554 277.120513916016 6250.375 0.08 |
| 1555 288.727630615234 5923.0712890625 0.07 | 1555 288.727630615234 5923.0712890625 0.07 |
| 1556 295.128723144531 58788.61328125 0.73 | 1556 295.128723144531 58788.61328125 0.73 |
| 1557 | 1557 |
| 1558 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA | 1558 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA | adduct:NA |
| 1559 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 | 1559 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 |
| 1560 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 | 1560 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 |
| 1561 XCMS groupid (grpid): 354 | 1561 XCMS groupid (grpid): 354 |
| 1562 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1562 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1563 PK$NUM_PEAK: 63 | 1563 PK$NUM_PEAK: 63 |
| 1564 PK$PEAK: m/z int. rel.int. | 1564 PK$PEAK: m/z int. rel.int. |
| 1565 102.501098632812 2634.53149414062 1.65 | 1565 102.501098632812 2634.53149414062 1.65 |
| 1566 103.752471923828 3372.3203125 2.11 | 1566 103.752471923828 3372.3203125 2.11 |
| 1567 104.107429504395 52046.037109375 32.57 | 1567 104.107429504395 52046.037109375 32.57 |
| 1624 298.096527099609 23370.763671875 14.63 | 1624 298.096527099609 23370.763671875 14.63 |
| 1625 298.100677490234 33910.890625 21.22 | 1625 298.100677490234 33910.890625 21.22 |
| 1626 298.133453369141 5547.06982421875 3.47 | 1626 298.133453369141 5547.06982421875 3.47 |
| 1627 298.135314941406 24276.166015625 15.19 | 1627 298.135314941406 24276.166015625 15.19 |
| 1628 | 1628 |
| 1629 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA | 1629 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA | adduct:NA |
| 1630 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 | 1630 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 |
| 1631 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 | 1631 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 |
| 1632 XCMS groupid (grpid): 369 | 1632 XCMS groupid (grpid): 369 |
| 1633 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1633 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1634 PK$NUM_PEAK: 31 | 1634 PK$NUM_PEAK: 31 |
| 1635 PK$PEAK: m/z int. rel.int. | 1635 PK$PEAK: m/z int. rel.int. |
| 1636 106.602005004883 2616.6298828125 0.8 | 1636 106.602005004883 2616.6298828125 0.8 |
| 1637 107.888076782227 2649.7861328125 0.81 | 1637 107.888076782227 2649.7861328125 0.81 |
| 1638 111.092044830322 3689.33081054688 1.12 | 1638 111.092044830322 3689.33081054688 1.12 |
| 1663 213.08731842041 6687.3125 2.03 | 1663 213.08731842041 6687.3125 2.03 |
| 1664 218.32536315918 3366.72143554688 1.02 | 1664 218.32536315918 3366.72143554688 1.02 |
| 1665 269.900512695312 3120.37036132812 0.95 | 1665 269.900512695312 3120.37036132812 0.95 |
| 1666 284.158935546875 3037.86303710938 0.92 | 1666 284.158935546875 3037.86303710938 0.92 |
| 1667 | 1667 |
| 1668 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA | 1668 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA | adduct:NA |
| 1669 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 | 1669 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 |
| 1670 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 | 1670 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 |
| 1671 XCMS groupid (grpid): 373 | 1671 XCMS groupid (grpid): 373 |
| 1672 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1672 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1673 PK$NUM_PEAK: 46 | 1673 PK$NUM_PEAK: 46 |
| 1674 PK$PEAK: m/z int. rel.int. | 1674 PK$PEAK: m/z int. rel.int. |
| 1675 101.071437835693 18061.404296875 14.64 | 1675 101.071437835693 18061.404296875 14.64 |
| 1676 110.023998260498 52000.6274414062 42.15 | 1676 110.023998260498 52000.6274414062 42.15 |
| 1677 110.071678161621 4078.85327148438 3.31 | 1677 110.071678161621 4078.85327148438 3.31 |
| 1717 228.13493347168 14781.4248046875 11.98 | 1717 228.13493347168 14781.4248046875 11.98 |
| 1718 258.145233154297 13773.197265625 11.16 | 1718 258.145233154297 13773.197265625 11.16 |
| 1719 261.076416015625 4368.72607421875 3.54 | 1719 261.076416015625 4368.72607421875 3.54 |
| 1720 285.155242919922 5692.4150390625 4.61 | 1720 285.155242919922 5692.4150390625 4.61 |
| 1721 | 1721 |
| 1722 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA | 1722 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA | adduct:NA |
| 1723 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 | 1723 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 |
| 1724 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 | 1724 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 |
| 1725 XCMS groupid (grpid): 379 | 1725 XCMS groupid (grpid): 379 |
| 1726 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1726 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1727 PK$NUM_PEAK: 39 | 1727 PK$NUM_PEAK: 39 |
| 1728 PK$PEAK: m/z int. rel.int. | 1728 PK$PEAK: m/z int. rel.int. |
| 1729 102.055488586426 3576.6201171875 2.29 | 1729 102.055488586426 3576.6201171875 2.29 |
| 1730 106.050338745117 60478.6015625 38.68 | 1730 106.050338745117 60478.6015625 38.68 |
| 1731 112.64949798584 2889.20166015625 1.85 | 1731 112.64949798584 2889.20166015625 1.85 |
| 1764 276.966583251953 3468.1474609375 2.22 | 1764 276.966583251953 3468.1474609375 2.22 |
| 1765 304.058044433594 3342.54663085938 2.14 | 1765 304.058044433594 3342.54663085938 2.14 |
| 1766 304.39501953125 3399.11840820312 2.17 | 1766 304.39501953125 3399.11840820312 2.17 |
| 1767 309.902038574219 3108.3212890625 1.99 | 1767 309.902038574219 3108.3212890625 1.99 |
| 1768 | 1768 |
| 1769 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA | 1769 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA | adduct:NA |
| 1770 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 | 1770 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 |
| 1771 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 | 1771 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 |
| 1772 XCMS groupid (grpid): 381 | 1772 XCMS groupid (grpid): 381 |
| 1773 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1773 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1774 PK$NUM_PEAK: 14 | 1774 PK$NUM_PEAK: 14 |
| 1775 PK$PEAK: m/z int. rel.int. | 1775 PK$PEAK: m/z int. rel.int. |
| 1776 118.766929626465 2792.95947265625 0.21 | 1776 118.766929626465 2792.95947265625 0.21 |
| 1777 133.049362182617 4987.00708007812 0.38 | 1777 133.049362182617 4987.00708007812 0.38 |
| 1778 155.031463623047 6253.12939453125 0.48 | 1778 155.031463623047 6253.12939453125 0.48 |
| 1786 194.809097290039 2825.58129882812 0.22 | 1786 194.809097290039 2825.58129882812 0.22 |
| 1787 216.04899597168 19431.1591796875 1.49 | 1787 216.04899597168 19431.1591796875 1.49 |
| 1788 294.689575195312 3187.49096679688 0.24 | 1788 294.689575195312 3187.49096679688 0.24 |
| 1789 307.064880371094 112655.33203125 8.64 | 1789 307.064880371094 112655.33203125 8.64 |
| 1790 | 1790 |
| 1791 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA | 1791 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA | adduct:NA |
| 1792 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 | 1792 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 |
| 1793 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 | 1793 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 |
| 1794 XCMS groupid (grpid): 390 | 1794 XCMS groupid (grpid): 390 |
| 1795 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1795 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1796 PK$NUM_PEAK: 51 | 1796 PK$NUM_PEAK: 51 |
| 1797 PK$PEAK: m/z int. rel.int. | 1797 PK$PEAK: m/z int. rel.int. |
| 1798 101.071449279785 48478.1953125 7.64 | 1798 101.071449279785 48478.1953125 7.64 |
| 1799 102.055252075195 7670.65087890625 1.21 | 1799 102.055252075195 7670.65087890625 1.21 |
| 1800 107.049453735352 45553.19921875 7.18 | 1800 107.049453735352 45553.19921875 7.18 |
| 1845 304.273651123047 2863.95190429688 0.45 | 1845 304.273651123047 2863.95190429688 0.45 |
| 1846 310.14013671875 39121.29296875 6.17 | 1846 310.14013671875 39121.29296875 6.17 |
| 1847 310.17350769043 244785.870849609 38.6 | 1847 310.17350769043 244785.870849609 38.6 |
| 1848 332.187194824219 2774.29077148438 0.44 | 1848 332.187194824219 2774.29077148438 0.44 |
| 1849 | 1849 |
| 1850 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA | 1850 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA | adduct:NA |
| 1851 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 | 1851 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 |
| 1852 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 | 1852 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 |
| 1853 XCMS groupid (grpid): 391 | 1853 XCMS groupid (grpid): 391 |
| 1854 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1854 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1855 PK$NUM_PEAK: 62 | 1855 PK$NUM_PEAK: 62 |
| 1856 PK$PEAK: m/z int. rel.int. | 1856 PK$PEAK: m/z int. rel.int. |
| 1857 102.048942565918 4303.8115234375 0.45 | 1857 102.048942565918 4303.8115234375 0.45 |
| 1858 102.055358886719 49099.8896484375 5.08 | 1858 102.055358886719 49099.8896484375 5.08 |
| 1859 103.05436706543 7600.23388671875 0.79 | 1859 103.05436706543 7600.23388671875 0.79 |
| 1915 311.131500244141 43559.3193359375 4.51 | 1915 311.131500244141 43559.3193359375 4.51 |
| 1916 311.137954711914 3476.56726074219 0.36 | 1916 311.137954711914 3476.56726074219 0.36 |
| 1917 313.788848876953 3409.77734375 0.35 | 1917 313.788848876953 3409.77734375 0.35 |
| 1918 320.026641845703 3267.57104492188 0.34 | 1918 320.026641845703 3267.57104492188 0.34 |
| 1919 | 1919 |
| 1920 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA | 1920 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA | adduct:NA |
| 1921 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 | 1921 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 |
| 1922 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 | 1922 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 |
| 1923 XCMS groupid (grpid): 397 | 1923 XCMS groupid (grpid): 397 |
| 1924 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1924 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1925 PK$NUM_PEAK: 19 | 1925 PK$NUM_PEAK: 19 |
| 1926 PK$PEAK: m/z int. rel.int. | 1926 PK$PEAK: m/z int. rel.int. |
| 1927 101.525428771973 4244.95068359375 35.51 | 1927 101.525428771973 4244.95068359375 35.51 |
| 1928 101.695213317871 3385.59912109375 28.32 | 1928 101.695213317871 3385.59912109375 28.32 |
| 1929 119.048828125 4152.005859375 34.74 | 1929 119.048828125 4152.005859375 34.74 |
| 1942 285.324310302734 4988.541015625 41.73 | 1942 285.324310302734 4988.541015625 41.73 |
| 1943 313.157730102539 5351.81689453125 44.77 | 1943 313.157730102539 5351.81689453125 44.77 |
| 1944 324.759063720703 3623.89794921875 30.32 | 1944 324.759063720703 3623.89794921875 30.32 |
| 1945 329.386474609375 3902.72241210938 32.65 | 1945 329.386474609375 3902.72241210938 32.65 |
| 1946 | 1946 |
| 1947 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA | 1947 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA | adduct:NA |
| 1948 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 | 1948 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 |
| 1949 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 | 1949 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 |
| 1950 XCMS groupid (grpid): 407 | 1950 XCMS groupid (grpid): 407 |
| 1951 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 1951 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 1952 PK$NUM_PEAK: 59 | 1952 PK$NUM_PEAK: 59 |
| 1953 PK$PEAK: m/z int. rel.int. | 1953 PK$PEAK: m/z int. rel.int. |
| 1954 100.000617980957 2764.93823242188 1.39 | 1954 100.000617980957 2764.93823242188 1.39 |
| 1955 101.071342468262 52776.33203125 26.46 | 1955 101.071342468262 52776.33203125 26.46 |
| 1956 110.060340881348 24591.759765625 12.33 | 1956 110.060340881348 24591.759765625 12.33 |
| 2009 255.133773803711 6747.7666015625 3.38 | 2009 255.133773803711 6747.7666015625 3.38 |
| 2010 272.159423828125 10641.6845703125 5.33 | 2010 272.159423828125 10641.6845703125 5.33 |
| 2011 299.171508789062 68947.8515625 34.56 | 2011 299.171508789062 68947.8515625 34.56 |
| 2012 317.116455078125 4209.64306640625 2.11 | 2012 317.116455078125 4209.64306640625 2.11 |
| 2013 | 2013 |
| 2014 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA | 2014 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA | adduct:NA |
| 2015 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 | 2015 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 |
| 2016 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 | 2016 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 |
| 2017 XCMS groupid (grpid): 415 | 2017 XCMS groupid (grpid): 415 |
| 2018 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2018 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2019 PK$NUM_PEAK: 78 | 2019 PK$NUM_PEAK: 78 |
| 2020 PK$PEAK: m/z int. rel.int. | 2020 PK$PEAK: m/z int. rel.int. |
| 2021 100.63224029541 2963.869140625 0.4 | 2021 100.63224029541 2963.869140625 0.4 |
| 2022 101.071395874023 149174.751831055 20.26 | 2022 101.071395874023 149174.751831055 20.26 |
| 2023 101.206703186035 3570.3681640625 0.48 | 2023 101.206703186035 3570.3681640625 0.48 |
| 2095 307.448608398438 2918.53735351562 0.4 | 2095 307.448608398438 2918.53735351562 0.4 |
| 2096 320.157135009766 5962.02001953125 0.81 | 2096 320.157135009766 5962.02001953125 0.81 |
| 2097 342.055236816406 3642.53344726562 0.49 | 2097 342.055236816406 3642.53344726562 0.49 |
| 2098 343.174377441406 4363.37353515625 0.59 | 2098 343.174377441406 4363.37353515625 0.59 |
| 2099 | 2099 |
| 2100 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA | 2100 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA | adduct:NA |
| 2101 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 | 2101 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 |
| 2102 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 | 2102 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 |
| 2103 XCMS groupid (grpid): 423 | 2103 XCMS groupid (grpid): 423 |
| 2104 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2104 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2105 PK$NUM_PEAK: 19 | 2105 PK$NUM_PEAK: 19 |
| 2106 PK$PEAK: m/z int. rel.int. | 2106 PK$PEAK: m/z int. rel.int. |
| 2107 106.13370513916 3051.279296875 31.77 | 2107 106.13370513916 3051.279296875 31.77 |
| 2108 128.50553894043 3386.35693359375 35.26 | 2108 128.50553894043 3386.35693359375 35.26 |
| 2109 129.365707397461 3141.83325195312 32.72 | 2109 129.365707397461 3141.83325195312 32.72 |
| 2122 305.012542724609 5284.28857421875 55.03 | 2122 305.012542724609 5284.28857421875 55.03 |
| 2123 323.039337158203 9602.89892578125 100 | 2123 323.039337158203 9602.89892578125 100 |
| 2124 344.520050048828 3327.75537109375 34.65 | 2124 344.520050048828 3327.75537109375 34.65 |
| 2125 348.558624267578 3066.99365234375 31.94 | 2125 348.558624267578 3066.99365234375 31.94 |
| 2126 | 2126 |
| 2127 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA | 2127 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA | adduct:NA |
| 2128 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 | 2128 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 |
| 2129 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 | 2129 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 |
| 2130 XCMS groupid (grpid): 429 | 2130 XCMS groupid (grpid): 429 |
| 2131 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2131 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2132 PK$NUM_PEAK: 8 | 2132 PK$NUM_PEAK: 8 |
| 2133 PK$PEAK: m/z int. rel.int. | 2133 PK$PEAK: m/z int. rel.int. |
| 2134 110.071594238281 18136.025390625 100 | 2134 110.071594238281 18136.025390625 100 |
| 2135 111.771446228027 2785.8037109375 15.36 | 2135 111.771446228027 2785.8037109375 15.36 |
| 2136 117.990272521973 2784.25244140625 15.35 | 2136 117.990272521973 2784.25244140625 15.35 |
| 2138 165.825180053711 2898.11499023438 15.98 | 2138 165.825180053711 2898.11499023438 15.98 |
| 2139 202.852157592773 3820.03295898438 21.06 | 2139 202.852157592773 3820.03295898438 21.06 |
| 2140 255.132080078125 4374.06005859375 24.12 | 2140 255.132080078125 4374.06005859375 24.12 |
| 2141 309.125244140625 6484.82861328125 35.76 | 2141 309.125244140625 6484.82861328125 35.76 |
| 2142 | 2142 |
| 2143 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA | 2143 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA | adduct:NA |
| 2144 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 | 2144 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 |
| 2145 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 | 2145 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 |
| 2146 XCMS groupid (grpid): 443 | 2146 XCMS groupid (grpid): 443 |
| 2147 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2147 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2148 PK$NUM_PEAK: 7 | 2148 PK$NUM_PEAK: 7 |
| 2149 PK$PEAK: m/z int. rel.int. | 2149 PK$PEAK: m/z int. rel.int. |
| 2150 102.055431365967 27022.8269042969 42.2 | 2150 102.055431365967 27022.8269042969 42.2 |
| 2151 109.076393127441 4476.58837890625 6.99 | 2151 109.076393127441 4476.58837890625 6.99 |
| 2152 130.049758911133 24178.3735351562 37.76 | 2152 130.049758911133 24178.3735351562 37.76 |
| 2153 157.133674621582 64029.02734375 100 | 2153 157.133674621582 64029.02734375 100 |
| 2154 201.086990356445 60467.7214355469 94.44 | 2154 201.086990356445 60467.7214355469 94.44 |
| 2155 219.097457885742 39047.7158203125 60.98 | 2155 219.097457885742 39047.7158203125 60.98 |
| 2156 233.113388061523 43867.30859375 68.51 | 2156 233.113388061523 43867.30859375 68.51 |
| 2157 | 2157 |
| 2158 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA | 2158 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA | adduct:NA |
| 2159 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 | 2159 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 |
| 2160 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 | 2160 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 |
| 2161 XCMS groupid (grpid): 450 | 2161 XCMS groupid (grpid): 450 |
| 2162 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2162 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2163 PK$NUM_PEAK: 52 | 2163 PK$NUM_PEAK: 52 |
| 2164 PK$PEAK: m/z int. rel.int. | 2164 PK$PEAK: m/z int. rel.int. |
| 2165 102.039459228516 3126.5771484375 1.3 | 2165 102.039459228516 3126.5771484375 1.3 |
| 2166 102.055393218994 28924.8486328125 12.03 | 2166 102.055393218994 28924.8486328125 12.03 |
| 2167 105.638916015625 2670.29809570312 1.11 | 2167 105.638916015625 2670.29809570312 1.11 |
| 2213 326.211242675781 3113.96240234375 1.3 | 2213 326.211242675781 3113.96240234375 1.3 |
| 2214 331.68310546875 3073.66259765625 1.28 | 2214 331.68310546875 3073.66259765625 1.28 |
| 2215 341.972106933594 3192.58032226562 1.33 | 2215 341.972106933594 3192.58032226562 1.33 |
| 2216 347.064605712891 3606.46557617188 1.5 | 2216 347.064605712891 3606.46557617188 1.5 |
| 2217 | 2217 |
| 2218 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA | 2218 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA | adduct:NA |
| 2219 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 | 2219 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 |
| 2220 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 | 2220 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 |
| 2221 XCMS groupid (grpid): 451 | 2221 XCMS groupid (grpid): 451 |
| 2222 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2222 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2223 PK$NUM_PEAK: 23 | 2223 PK$NUM_PEAK: 23 |
| 2224 PK$PEAK: m/z int. rel.int. | 2224 PK$PEAK: m/z int. rel.int. |
| 2225 109.028854370117 77211.3671875 100 | 2225 109.028854370117 77211.3671875 100 |
| 2226 112.417579650879 2861.51879882812 3.71 | 2226 112.417579650879 2861.51879882812 3.71 |
| 2227 116.994819641113 14928.2919921875 19.33 | 2227 116.994819641113 14928.2919921875 19.33 |
| 2244 273.154998779297 3246.16064453125 4.2 | 2244 273.154998779297 3246.16064453125 4.2 |
| 2245 276.924835205078 5296.65771484375 6.86 | 2245 276.924835205078 5296.65771484375 6.86 |
| 2246 316.950531005859 7445.36279296875 9.64 | 2246 316.950531005859 7445.36279296875 9.64 |
| 2247 335.071899414062 3603.01391601562 4.67 | 2247 335.071899414062 3603.01391601562 4.67 |
| 2248 | 2248 |
| 2249 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA | 2249 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA | adduct:NA |
| 2250 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 | 2250 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 |
| 2251 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 | 2251 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 |
| 2252 XCMS groupid (grpid): 479 | 2252 XCMS groupid (grpid): 479 |
| 2253 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2253 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2254 PK$NUM_PEAK: 40 | 2254 PK$NUM_PEAK: 40 |
| 2255 PK$PEAK: m/z int. rel.int. | 2255 PK$PEAK: m/z int. rel.int. |
| 2256 101.07145690918 42013.8671875 15.33 | 2256 101.07145690918 42013.8671875 15.33 |
| 2257 102.055435180664 13601.3348388672 4.96 | 2257 102.055435180664 13601.3348388672 4.96 |
| 2258 106.050281524658 80382.76171875 29.33 | 2258 106.050281524658 80382.76171875 29.33 |
| 2292 234.108367919922 22634.8635253906 8.26 | 2292 234.108367919922 22634.8635253906 8.26 |
| 2293 242.150058746338 21764.7761230469 7.94 | 2293 242.150058746338 21764.7761230469 7.94 |
| 2294 329.181488037109 11274.7761230469 4.11 | 2294 329.181488037109 11274.7761230469 4.11 |
| 2295 347.136184692383 4085.76953125 1.49 | 2295 347.136184692383 4085.76953125 1.49 |
| 2296 | 2296 |
| 2297 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA | 2297 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA | adduct:NA |
| 2298 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 | 2298 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 |
| 2299 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 | 2299 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 |
| 2300 XCMS groupid (grpid): 488 | 2300 XCMS groupid (grpid): 488 |
| 2301 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2301 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2302 PK$NUM_PEAK: 22 | 2302 PK$NUM_PEAK: 22 |
| 2303 PK$PEAK: m/z int. rel.int. | 2303 PK$PEAK: m/z int. rel.int. |
| 2304 102.055809020996 3488.69775390625 0.63 | 2304 102.055809020996 3488.69775390625 0.63 |
| 2305 105.000898361206 16336.8388671875 2.95 | 2305 105.000898361206 16336.8388671875 2.95 |
| 2306 105.978281021118 15852.0971679688 2.87 | 2306 105.978281021118 15852.0971679688 2.87 |
| 2322 223.020523071289 75684.09375 13.68 | 2322 223.020523071289 75684.09375 13.68 |
| 2323 231.043304443359 212588.828125 38.43 | 2323 231.043304443359 212588.828125 38.43 |
| 2324 289.03076171875 21141.5427246094 3.82 | 2324 289.03076171875 21141.5427246094 3.82 |
| 2325 335.036277770996 7863.31567382812 1.42 | 2325 335.036277770996 7863.31567382812 1.42 |
| 2326 | 2326 |
| 2327 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA | 2327 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA | adduct:NA |
| 2328 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 | 2328 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 |
| 2329 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 | 2329 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 |
| 2330 XCMS groupid (grpid): 513 | 2330 XCMS groupid (grpid): 513 |
| 2331 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2331 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2332 PK$NUM_PEAK: 85 | 2332 PK$NUM_PEAK: 85 |
| 2333 PK$PEAK: m/z int. rel.int. | 2333 PK$PEAK: m/z int. rel.int. |
| 2334 100.039588928223 12111.5087890625 4.67 | 2334 100.039588928223 12111.5087890625 4.67 |
| 2335 107.049629211426 4299.3486328125 1.66 | 2335 107.049629211426 4299.3486328125 1.66 |
| 2336 110.023170471191 3329.40161132812 1.28 | 2336 110.023170471191 3329.40161132812 1.28 |
| 2415 327.087799072266 5716.10888671875 2.2 | 2415 327.087799072266 5716.10888671875 2.2 |
| 2416 343.513671875 4175.29833984375 1.61 | 2416 343.513671875 4175.29833984375 1.61 |
| 2417 344.113220214844 18831.517578125 7.26 | 2417 344.113220214844 18831.517578125 7.26 |
| 2418 361.139190673828 34313.515625 13.22 | 2418 361.139190673828 34313.515625 13.22 |
| 2419 | 2419 |
| 2420 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA | 2420 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA | adduct:NA |
| 2421 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 | 2421 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 |
| 2422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 | 2422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 |
| 2423 XCMS groupid (grpid): 515 | 2423 XCMS groupid (grpid): 515 |
| 2424 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2424 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2425 PK$NUM_PEAK: 28 | 2425 PK$NUM_PEAK: 28 |
| 2426 PK$PEAK: m/z int. rel.int. | 2426 PK$PEAK: m/z int. rel.int. |
| 2427 101.071460723877 22447.7890625 9.82 | 2427 101.071460723877 22447.7890625 9.82 |
| 2428 102.055389404297 124352.671875 54.37 | 2428 102.055389404297 124352.671875 54.37 |
| 2429 102.202476501465 3083.99609375 1.35 | 2429 102.202476501465 3083.99609375 1.35 |
| 2451 238.79475402832 3672.62524414062 1.61 | 2451 238.79475402832 3672.62524414062 1.61 |
| 2452 242.328903198242 3181.13891601562 1.39 | 2452 242.328903198242 3181.13891601562 1.39 |
| 2453 243.1337890625 47365.04296875 20.71 | 2453 243.1337890625 47365.04296875 20.71 |
| 2454 249.107627868652 8284.73291015625 3.62 | 2454 249.107627868652 8284.73291015625 3.62 |
| 2455 | 2455 |
| 2456 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA | 2456 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA | adduct:NA |
| 2457 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 | 2457 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 |
| 2458 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 | 2458 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 |
| 2459 XCMS groupid (grpid): 518 | 2459 XCMS groupid (grpid): 518 |
| 2460 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2460 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2461 PK$NUM_PEAK: 20 | 2461 PK$NUM_PEAK: 20 |
| 2462 PK$PEAK: m/z int. rel.int. | 2462 PK$PEAK: m/z int. rel.int. |
| 2463 100.313407897949 6955.587890625 2.25 | 2463 100.313407897949 6955.587890625 2.25 |
| 2464 103.620452880859 5906.43359375 1.91 | 2464 103.620452880859 5906.43359375 1.91 |
| 2465 119.049404144287 67519.607421875 21.83 | 2465 119.049404144287 67519.607421875 21.83 |
| 2479 253.381652832031 6271.06396484375 2.03 | 2479 253.381652832031 6271.06396484375 2.03 |
| 2480 351.907806396484 7833.08203125 2.53 | 2480 351.907806396484 7833.08203125 2.53 |
| 2481 353.493469238281 6891.98046875 2.23 | 2481 353.493469238281 6891.98046875 2.23 |
| 2482 362.615264892578 7317.9599609375 2.37 | 2482 362.615264892578 7317.9599609375 2.37 |
| 2483 | 2483 |
| 2484 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA | 2484 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA | adduct:NA |
| 2485 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 | 2485 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 |
| 2486 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 | 2486 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 |
| 2487 XCMS groupid (grpid): 537 | 2487 XCMS groupid (grpid): 537 |
| 2488 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2488 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2489 PK$NUM_PEAK: 5 | 2489 PK$NUM_PEAK: 5 |
| 2490 PK$PEAK: m/z int. rel.int. | 2490 PK$PEAK: m/z int. rel.int. |
| 2491 113.532424926758 3462.68896484375 100 | 2491 113.532424926758 3462.68896484375 100 |
| 2492 117.139762878418 3111.56518554688 89.86 | 2492 117.139762878418 3111.56518554688 89.86 |
| 2493 141.411041259766 2775.10424804688 80.14 | 2493 141.411041259766 2775.10424804688 80.14 |
| 2494 159.579620361328 2853.40112304688 82.4 | 2494 159.579620361328 2853.40112304688 82.4 |
| 2495 165.934677124023 2729.99926757812 78.84 | 2495 165.934677124023 2729.99926757812 78.84 |
| 2496 | 2496 |
| 2497 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA | 2497 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA | adduct:NA |
| 2498 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 | 2498 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 |
| 2499 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 | 2499 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 |
| 2500 XCMS groupid (grpid): 551 | 2500 XCMS groupid (grpid): 551 |
| 2501 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2501 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2502 PK$NUM_PEAK: 23 | 2502 PK$NUM_PEAK: 23 |
| 2503 PK$PEAK: m/z int. rel.int. | 2503 PK$PEAK: m/z int. rel.int. |
| 2504 101.071403503418 12982.2459716797 22.05 | 2504 101.071403503418 12982.2459716797 22.05 |
| 2505 102.055458068848 19944.7926025391 33.88 | 2505 102.055458068848 19944.7926025391 33.88 |
| 2506 116.034637451172 3510.90710449219 5.96 | 2506 116.034637451172 3510.90710449219 5.96 |
| 2523 201.123405456543 35459.3984375 60.24 | 2523 201.123405456543 35459.3984375 60.24 |
| 2524 215.139488220215 23211.8754882812 39.43 | 2524 215.139488220215 23211.8754882812 39.43 |
| 2525 229.118267059326 6735.91967773438 11.44 | 2525 229.118267059326 6735.91967773438 11.44 |
| 2526 244.092918395996 9322.70654296875 15.84 | 2526 244.092918395996 9322.70654296875 15.84 |
| 2527 | 2527 |
| 2528 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA | 2528 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA | adduct:NA |
| 2529 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 | 2529 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 |
| 2530 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 | 2530 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 |
| 2531 XCMS groupid (grpid): 596 | 2531 XCMS groupid (grpid): 596 |
| 2532 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2532 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2533 PK$NUM_PEAK: 29 | 2533 PK$NUM_PEAK: 29 |
| 2534 PK$PEAK: m/z int. rel.int. | 2534 PK$PEAK: m/z int. rel.int. |
| 2535 102.766708374023 3929.609375 7.5 | 2535 102.766708374023 3929.609375 7.5 |
| 2536 117.806762695312 3366.19604492188 6.43 | 2536 117.806762695312 3366.19604492188 6.43 |
| 2537 118.686012268066 3622.3388671875 6.91 | 2537 118.686012268066 3622.3388671875 6.91 |
| 2560 317.114227294922 13560.7890625 25.89 | 2560 317.114227294922 13560.7890625 25.89 |
| 2561 359.123138427734 5193.3125 9.91 | 2561 359.123138427734 5193.3125 9.91 |
| 2562 359.126098632812 3799.70556640625 7.25 | 2562 359.126098632812 3799.70556640625 7.25 |
| 2563 394.346771240234 3509.42309570312 6.7 | 2563 394.346771240234 3509.42309570312 6.7 |
| 2564 | 2564 |
| 2565 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA | 2565 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA | adduct:NA |
| 2566 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 | 2566 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 |
| 2567 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 | 2567 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 |
| 2568 XCMS groupid (grpid): 612 | 2568 XCMS groupid (grpid): 612 |
| 2569 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2569 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2570 PK$NUM_PEAK: 46 | 2570 PK$NUM_PEAK: 46 |
| 2571 PK$PEAK: m/z int. rel.int. | 2571 PK$PEAK: m/z int. rel.int. |
| 2572 100.988891601562 43947.080078125 1.04 | 2572 100.988891601562 43947.080078125 1.04 |
| 2573 101.309761047363 3056.51245117188 0.07 | 2573 101.309761047363 3056.51245117188 0.07 |
| 2574 108.061096191406 3763.66381835938 0.09 | 2574 108.061096191406 3763.66381835938 0.09 |
| 2614 364.542114257812 7702.04541015625 0.18 | 2614 364.542114257812 7702.04541015625 0.18 |
| 2615 373.381866455078 3680.00122070312 0.09 | 2615 373.381866455078 3680.00122070312 0.09 |
| 2616 376.881713867188 8704.376953125 0.21 | 2616 376.881713867188 8704.376953125 0.21 |
| 2617 404.745391845703 7731.3017578125 0.18 | 2617 404.745391845703 7731.3017578125 0.18 |
| 2618 | 2618 |
| 2619 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA | 2619 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA | adduct:NA |
| 2620 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 | 2620 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 |
| 2621 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 | 2621 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 |
| 2622 XCMS groupid (grpid): 618 | 2622 XCMS groupid (grpid): 618 |
| 2623 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2623 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2624 PK$NUM_PEAK: 12 | 2624 PK$NUM_PEAK: 12 |
| 2625 PK$PEAK: m/z int. rel.int. | 2625 PK$PEAK: m/z int. rel.int. |
| 2626 136.051010131836 4214.84375 1.59 | 2626 136.051010131836 4214.84375 1.59 |
| 2627 136.061767578125 170576.3046875 64.29 | 2627 136.061767578125 170576.3046875 64.29 |
| 2628 137.045783996582 265340.859375 100 | 2628 137.045783996582 265340.859375 100 |
| 2634 207.745498657227 2866.4462890625 1.08 | 2634 207.745498657227 2866.4462890625 1.08 |
| 2635 215.409362792969 3903.9443359375 1.47 | 2635 215.409362792969 3903.9443359375 1.47 |
| 2636 254.295944213867 4236.8359375 1.6 | 2636 254.295944213867 4236.8359375 1.6 |
| 2637 305.455352783203 3670.34033203125 1.38 | 2637 305.455352783203 3670.34033203125 1.38 |
| 2638 | 2638 |
| 2639 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA | 2639 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA | adduct:NA |
| 2640 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 | 2640 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 |
| 2641 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 | 2641 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 |
| 2642 XCMS groupid (grpid): 625 | 2642 XCMS groupid (grpid): 625 |
| 2643 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2643 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2644 PK$NUM_PEAK: 31 | 2644 PK$NUM_PEAK: 31 |
| 2645 PK$PEAK: m/z int. rel.int. | 2645 PK$PEAK: m/z int. rel.int. |
| 2646 102.055419921875 29241.109375 5.9 | 2646 102.055419921875 29241.109375 5.9 |
| 2647 104.053215026855 36839.7578125 7.44 | 2647 104.053215026855 36839.7578125 7.44 |
| 2648 109.02864074707 18452.52734375 3.72 | 2648 109.02864074707 18452.52734375 3.72 |
| 2673 276.108459472656 36373.86328125 7.34 | 2673 276.108459472656 36373.86328125 7.34 |
| 2674 293.534423828125 3759.82836914062 0.76 | 2674 293.534423828125 3759.82836914062 0.76 |
| 2675 302.942840576172 3783.8955078125 0.76 | 2675 302.942840576172 3783.8955078125 0.76 |
| 2676 344.885498046875 3337.09936523438 0.67 | 2676 344.885498046875 3337.09936523438 0.67 |
| 2677 | 2677 |
| 2678 RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA | 2678 RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA | adduct:NA |
| 2679 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 | 2679 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 |
| 2680 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 | 2680 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 |
| 2681 XCMS groupid (grpid): 641 | 2681 XCMS groupid (grpid): 641 |
| 2682 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2682 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2683 PK$NUM_PEAK: 11 | 2683 PK$NUM_PEAK: 11 |
| 2684 PK$PEAK: m/z int. rel.int. | 2684 PK$PEAK: m/z int. rel.int. |
| 2685 101.072120666504 3460.662109375 2.89 | 2685 101.072120666504 3460.662109375 2.89 |
| 2686 130.050003051758 23700.412109375 19.76 | 2686 130.050003051758 23700.412109375 19.76 |
| 2687 143.118316650391 6467.0634765625 5.39 | 2687 143.118316650391 6467.0634765625 5.39 |
| 2692 227.102462768555 13762.5078125 11.47 | 2692 227.102462768555 13762.5078125 11.47 |
| 2693 244.129257202148 119940.1875 100 | 2693 244.129257202148 119940.1875 100 |
| 2694 291.886047363281 3740.046875 3.12 | 2694 291.886047363281 3740.046875 3.12 |
| 2695 299.767974853516 4064.77465820312 3.39 | 2695 299.767974853516 4064.77465820312 3.39 |
| 2696 | 2696 |
| 2697 RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA | 2697 RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA | adduct:NA |
| 2698 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 | 2698 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 |
| 2699 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 | 2699 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 |
| 2700 XCMS groupid (grpid): 651 | 2700 XCMS groupid (grpid): 651 |
| 2701 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2701 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2702 PK$NUM_PEAK: 50 | 2702 PK$NUM_PEAK: 50 |
| 2703 PK$PEAK: m/z int. rel.int. | 2703 PK$PEAK: m/z int. rel.int. |
| 2704 101.071632385254 21183.01171875 8.79 | 2704 101.071632385254 21183.01171875 8.79 |
| 2705 110.024345397949 4356.50732421875 1.81 | 2705 110.024345397949 4356.50732421875 1.81 |
| 2706 115.050491333008 95092.8828125 39.44 | 2706 115.050491333008 95092.8828125 39.44 |
| 2750 325.152770996094 6104.4619140625 2.53 | 2750 325.152770996094 6104.4619140625 2.53 |
| 2751 342.175933837891 6313.189453125 2.62 | 2751 342.175933837891 6313.189453125 2.62 |
| 2752 372.336669921875 3619.55493164062 1.5 | 2752 372.336669921875 3619.55493164062 1.5 |
| 2753 382.172210693359 4940.5458984375 2.05 | 2753 382.172210693359 4940.5458984375 2.05 |
| 2754 | 2754 |
| 2755 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA | 2755 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA | adduct:NA |
| 2756 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 | 2756 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 |
| 2757 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 | 2757 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 |
| 2758 XCMS groupid (grpid): 661 | 2758 XCMS groupid (grpid): 661 |
| 2759 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2759 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2760 PK$NUM_PEAK: 19 | 2760 PK$NUM_PEAK: 19 |
| 2761 PK$PEAK: m/z int. rel.int. | 2761 PK$PEAK: m/z int. rel.int. |
| 2762 102.055618286133 3558.69995117188 16.65 | 2762 102.055618286133 3558.69995117188 16.65 |
| 2763 120.080558776855 4530.3798828125 21.19 | 2763 120.080558776855 4530.3798828125 21.19 |
| 2764 120.081420898438 3910.62768554688 18.29 | 2764 120.081420898438 3910.62768554688 18.29 |
| 2777 387.176788330078 4423.681640625 20.69 | 2777 387.176788330078 4423.681640625 20.69 |
| 2778 404.268035888672 3815.27880859375 17.85 | 2778 404.268035888672 3815.27880859375 17.85 |
| 2779 438.548736572266 3631.70874023438 16.99 | 2779 438.548736572266 3631.70874023438 16.99 |
| 2780 442.898986816406 3885.36962890625 18.17 | 2780 442.898986816406 3885.36962890625 18.17 |
| 2781 | 2781 |
| 2782 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA | 2782 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA | adduct:NA |
| 2783 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 | 2783 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 |
| 2784 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 | 2784 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 |
| 2785 XCMS groupid (grpid): 664 | 2785 XCMS groupid (grpid): 664 |
| 2786 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2786 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2787 PK$NUM_PEAK: 25 | 2787 PK$NUM_PEAK: 25 |
| 2788 PK$PEAK: m/z int. rel.int. | 2788 PK$PEAK: m/z int. rel.int. |
| 2789 101.071411132812 46732.83203125 5.16 | 2789 101.071411132812 46732.83203125 5.16 |
| 2790 102.055374145508 88983.625 9.83 | 2790 102.055374145508 88983.625 9.83 |
| 2791 103.054443359375 24983.80859375 2.76 | 2791 103.054443359375 24983.80859375 2.76 |
| 2810 258.108184814453 74684.1171875 8.25 | 2810 258.108184814453 74684.1171875 8.25 |
| 2811 276.116180419922 4201.1201171875 0.46 | 2811 276.116180419922 4201.1201171875 0.46 |
| 2812 277.118377685547 22414.9140625 2.48 | 2812 277.118377685547 22414.9140625 2.48 |
| 2813 410.809265136719 3803.65478515625 0.42 | 2813 410.809265136719 3803.65478515625 0.42 |
| 2814 | 2814 |
| 2815 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA | 2815 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA | adduct:NA |
| 2816 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 | 2816 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 |
| 2817 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 | 2817 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 |
| 2818 XCMS groupid (grpid): 678 | 2818 XCMS groupid (grpid): 678 |
| 2819 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2819 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2820 PK$NUM_PEAK: 58 | 2820 PK$NUM_PEAK: 58 |
| 2821 PK$PEAK: m/z int. rel.int. | 2821 PK$PEAK: m/z int. rel.int. |
| 2822 100.022125244141 4625.44140625 0.65 | 2822 100.022125244141 4625.44140625 0.65 |
| 2823 100.719017028809 3763.74951171875 0.53 | 2823 100.719017028809 3763.74951171875 0.53 |
| 2824 107.576271057129 4735.4990234375 0.67 | 2824 107.576271057129 4735.4990234375 0.67 |
| 2876 328.149810791016 4235.30517578125 0.6 | 2876 328.149810791016 4235.30517578125 0.6 |
| 2877 429.137390136719 48311.54296875 6.8 | 2877 429.137390136719 48311.54296875 6.8 |
| 2878 429.18994140625 6761.64990234375 0.95 | 2878 429.18994140625 6761.64990234375 0.95 |
| 2879 443.335296630859 3914.4736328125 0.55 | 2879 443.335296630859 3914.4736328125 0.55 |
| 2880 | 2880 |
| 2881 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA | 2881 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA | adduct:NA |
| 2882 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 | 2882 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 |
| 2883 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 | 2883 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 |
| 2884 XCMS groupid (grpid): 699 | 2884 XCMS groupid (grpid): 699 |
| 2885 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2885 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2886 PK$NUM_PEAK: 10 | 2886 PK$NUM_PEAK: 10 |
| 2887 PK$PEAK: m/z int. rel.int. | 2887 PK$PEAK: m/z int. rel.int. |
| 2888 114.550689697266 3498.04321289062 3.12 | 2888 114.550689697266 3498.04321289062 3.12 |
| 2889 126.055046081543 4136.9013671875 3.69 | 2889 126.055046081543 4136.9013671875 3.69 |
| 2890 198.05632019043 3261.10668945312 2.91 | 2890 198.05632019043 3261.10668945312 2.91 |
| 2894 308.725555419922 3355.22119140625 3 | 2894 308.725555419922 3355.22119140625 3 |
| 2895 391.194641113281 36035.12109375 32.18 | 2895 391.194641113281 36035.12109375 32.18 |
| 2896 419.187896728516 22114.62890625 19.75 | 2896 419.187896728516 22114.62890625 19.75 |
| 2897 436.216918945312 111983.46875 100 | 2897 436.216918945312 111983.46875 100 |
| 2898 | 2898 |
| 2899 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA | 2899 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA | adduct:NA |
| 2900 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 | 2900 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 |
| 2901 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 | 2901 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 |
| 2902 XCMS groupid (grpid): 705 | 2902 XCMS groupid (grpid): 705 |
| 2903 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2903 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2904 PK$NUM_PEAK: 21 | 2904 PK$NUM_PEAK: 21 |
| 2905 PK$PEAK: m/z int. rel.int. | 2905 PK$PEAK: m/z int. rel.int. |
| 2906 101.581962585449 3264.87109375 10.2 | 2906 101.581962585449 3264.87109375 10.2 |
| 2907 116.071166992188 3482.65063476562 10.88 | 2907 116.071166992188 3482.65063476562 10.88 |
| 2908 132.101989746094 22861.818359375 71.43 | 2908 132.101989746094 22861.818359375 71.43 |
| 2923 338.132110595703 21197.6826171875 66.23 | 2923 338.132110595703 21197.6826171875 66.23 |
| 2924 434.605041503906 3691.54809570312 11.53 | 2924 434.605041503906 3691.54809570312 11.53 |
| 2925 437.200073242188 32005.328125 100 | 2925 437.200073242188 32005.328125 100 |
| 2926 437.202575683594 31969.298828125 99.89 | 2926 437.202575683594 31969.298828125 99.89 |
| 2927 | 2927 |
| 2928 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA | 2928 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA | adduct:NA |
| 2929 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 | 2929 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 |
| 2930 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 | 2930 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 |
| 2931 XCMS groupid (grpid): 739 | 2931 XCMS groupid (grpid): 739 |
| 2932 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2932 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2933 PK$NUM_PEAK: 9 | 2933 PK$NUM_PEAK: 9 |
| 2934 PK$PEAK: m/z int. rel.int. | 2934 PK$PEAK: m/z int. rel.int. |
| 2935 102.97029876709 3784.47021484375 8.69 | 2935 102.97029876709 3784.47021484375 8.69 |
| 2936 104.049896240234 3122.90185546875 7.17 | 2936 104.049896240234 3122.90185546875 7.17 |
| 2937 116.335182189941 3076.12817382812 7.07 | 2937 116.335182189941 3076.12817382812 7.07 |
| 2940 183.460662841797 3233.1337890625 7.43 | 2940 183.460662841797 3233.1337890625 7.43 |
| 2941 242.185913085938 4649.87841796875 10.68 | 2941 242.185913085938 4649.87841796875 10.68 |
| 2942 431.172515869141 3883.38818359375 8.92 | 2942 431.172515869141 3883.38818359375 8.92 |
| 2943 452.189651489258 43539.763671875 100 | 2943 452.189651489258 43539.763671875 100 |
| 2944 | 2944 |
| 2945 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA | 2945 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA | adduct:NA |
| 2946 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 | 2946 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 |
| 2947 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 | 2947 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 |
| 2948 XCMS groupid (grpid): 757 | 2948 XCMS groupid (grpid): 757 |
| 2949 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2949 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2950 PK$NUM_PEAK: 10 | 2950 PK$NUM_PEAK: 10 |
| 2951 PK$PEAK: m/z int. rel.int. | 2951 PK$PEAK: m/z int. rel.int. |
| 2952 108.938446044922 3487.57153320312 0.24 | 2952 108.938446044922 3487.57153320312 0.24 |
| 2953 110.10814666748 3973.40063476562 0.28 | 2953 110.10814666748 3973.40063476562 0.28 |
| 2954 112.037200927734 64088.408203125 4.45 | 2954 112.037200927734 64088.408203125 4.45 |
| 2958 194.078971862793 5477.90405273438 0.38 | 2958 194.078971862793 5477.90405273438 0.38 |
| 2959 224.089454650879 63665.341796875 4.42 | 2959 224.089454650879 63665.341796875 4.42 |
| 2960 242.099769592285 1441747.6875 100 | 2960 242.099769592285 1441747.6875 100 |
| 2961 483.839416503906 4609.6552734375 0.32 | 2961 483.839416503906 4609.6552734375 0.32 |
| 2962 | 2962 |
| 2963 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA | 2963 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA | adduct:NA |
| 2964 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 | 2964 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 |
| 2965 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 | 2965 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 |
| 2966 XCMS groupid (grpid): 759 | 2966 XCMS groupid (grpid): 759 |
| 2967 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 2967 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 2968 PK$NUM_PEAK: 33 | 2968 PK$NUM_PEAK: 33 |
| 2969 PK$PEAK: m/z int. rel.int. | 2969 PK$PEAK: m/z int. rel.int. |
| 2970 102.055290222168 25408.091796875 7.69 | 2970 102.055290222168 25408.091796875 7.69 |
| 2971 114.073616027832 4833.80419921875 1.46 | 2971 114.073616027832 4833.80419921875 1.46 |
| 2972 115.087074279785 4629.81689453125 1.4 | 2972 115.087074279785 4629.81689453125 1.4 |
| 2999 272.124145507812 107939.2109375 32.66 | 2999 272.124145507812 107939.2109375 32.66 |
| 3000 274.102722167969 5811.99951171875 1.76 | 3000 274.102722167969 5811.99951171875 1.76 |
| 3001 288.119079589844 46286.41015625 14.01 | 3001 288.119079589844 46286.41015625 14.01 |
| 3002 359.028900146484 14643.9267578125 4.43 | 3002 359.028900146484 14643.9267578125 4.43 |
| 3003 | 3003 |
| 3004 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA | 3004 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA | adduct:NA |
| 3005 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 | 3005 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 |
| 3006 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 | 3006 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 |
| 3007 XCMS groupid (grpid): 787 | 3007 XCMS groupid (grpid): 787 |
| 3008 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 3008 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 3009 PK$NUM_PEAK: 35 | 3009 PK$NUM_PEAK: 35 |
| 3010 PK$PEAK: m/z int. rel.int. | 3010 PK$PEAK: m/z int. rel.int. |
| 3011 102.055366516113 21051.8110351562 10.42 | 3011 102.055366516113 21051.8110351562 10.42 |
| 3012 102.06177520752 3275.78784179688 1.62 | 3012 102.06177520752 3275.78784179688 1.62 |
| 3013 103.278198242188 3364.96044921875 1.67 | 3013 103.278198242188 3364.96044921875 1.67 |
| 3042 302.142250061035 25419.3266601562 12.58 | 3042 302.142250061035 25419.3266601562 12.58 |
| 3043 360.640808105469 4196.35400390625 2.08 | 3043 360.640808105469 4196.35400390625 2.08 |
| 3044 396.660095214844 3955.03051757812 1.96 | 3044 396.660095214844 3955.03051757812 1.96 |
| 3045 480.125091552734 3905.12133789062 1.93 | 3045 480.125091552734 3905.12133789062 1.93 |
| 3046 | 3046 |
| 3047 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA | 3047 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA | adduct:NA |
| 3048 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 | 3048 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 |
| 3049 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 | 3049 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 |
| 3050 XCMS groupid (grpid): 812 | 3050 XCMS groupid (grpid): 812 |
| 3051 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 3051 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 3052 PK$NUM_PEAK: 7 | 3052 PK$NUM_PEAK: 7 |
| 3053 PK$PEAK: m/z int. rel.int. | 3053 PK$PEAK: m/z int. rel.int. |
| 3054 103.690208435059 5716.66162109375 0.05 | 3054 103.690208435059 5716.66162109375 0.05 |
| 3055 112.050846099854 11784687 100 | 3055 112.050846099854 11784687 100 |
| 3056 174.621200561523 5244.80419921875 0.04 | 3056 174.621200561523 5244.80419921875 0.04 |
| 3057 200.266555786133 5990.37744140625 0.05 | 3057 200.266555786133 5990.37744140625 0.05 |
| 3058 244.092681884766 114135.3828125 0.97 | 3058 244.092681884766 114135.3828125 0.97 |
| 3059 294.906677246094 6473.75732421875 0.05 | 3059 294.906677246094 6473.75732421875 0.05 |
| 3060 448.8837890625 6051.86181640625 0.05 | 3060 448.8837890625 6051.86181640625 0.05 |
| 3061 | 3061 |
| 3062 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA | 3062 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA | adduct:NA |
| 3063 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 | 3063 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 |
| 3064 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 | 3064 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 |
| 3065 XCMS groupid (grpid): 830 | 3065 XCMS groupid (grpid): 830 |
| 3066 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 3066 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 3067 PK$NUM_PEAK: 43 | 3067 PK$NUM_PEAK: 43 |
| 3068 PK$PEAK: m/z int. rel.int. | 3068 PK$PEAK: m/z int. rel.int. |
| 3069 101.02392578125 4665.49853515625 0.46 | 3069 101.02392578125 4665.49853515625 0.46 |
| 3070 102.055374145508 147275.96875 14.46 | 3070 102.055374145508 147275.96875 14.46 |
| 3071 102.392883300781 3496.21337890625 0.34 | 3071 102.392883300781 3496.21337890625 0.34 |
| 3108 332.25048828125 4750.3056640625 0.47 | 3108 332.25048828125 4750.3056640625 0.47 |
| 3109 342.581665039062 3982.03881835938 0.39 | 3109 342.581665039062 3982.03881835938 0.39 |
| 3110 376.824645996094 3809.353515625 0.37 | 3110 376.824645996094 3809.353515625 0.37 |
| 3111 426.685913085938 4104.65283203125 0.4 | 3111 426.685913085938 4104.65283203125 0.4 |
| 3112 | 3112 |
| 3113 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA | 3113 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA | adduct:NA |
| 3114 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 | 3114 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 |
| 3115 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 | 3115 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 |
| 3116 XCMS groupid (grpid): 840 | 3116 XCMS groupid (grpid): 840 |
| 3117 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 3117 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 3118 PK$NUM_PEAK: 45 | 3118 PK$NUM_PEAK: 45 |
| 3119 PK$PEAK: m/z int. rel.int. | 3119 PK$PEAK: m/z int. rel.int. |
| 3120 101.778099060059 3795.03295898438 0.42 | 3120 101.778099060059 3795.03295898438 0.42 |
| 3121 106.049766540527 6611.89404296875 0.74 | 3121 106.049766540527 6611.89404296875 0.74 |
| 3122 109.610725402832 3484.1552734375 0.39 | 3122 109.610725402832 3484.1552734375 0.39 |
| 3161 369.126586914062 886075.9375 98.58 | 3161 369.126586914062 886075.9375 98.58 |
| 3162 452.164505004883 53825.01953125 5.99 | 3162 452.164505004883 53825.01953125 5.99 |
| 3163 480.157821655273 18973.7768554688 2.11 | 3163 480.157821655273 18973.7768554688 2.11 |
| 3164 498.169242858887 898832.592529297 100 | 3164 498.169242858887 898832.592529297 100 |
| 3165 | 3165 |
| 3166 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA | 3166 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA | adduct:NA |
| 3167 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 | 3167 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 |
| 3168 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 | 3168 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 |
| 3169 XCMS groupid (grpid): 843 | 3169 XCMS groupid (grpid): 843 |
| 3170 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1 | 3170 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3 |
| 3171 PK$NUM_PEAK: 9 | 3171 PK$NUM_PEAK: 9 |
| 3172 PK$PEAK: m/z int. rel.int. | 3172 PK$PEAK: m/z int. rel.int. |
| 3173 110.034912109375 5403.05908203125 0.28 | 3173 110.034912109375 5403.05908203125 0.28 |
| 3174 118.086486816406 5748.27075195312 0.3 | 3174 118.086486816406 5748.27075195312 0.3 |
| 3175 119.035583496094 4770.26611328125 0.25 | 3175 119.035583496094 4770.26611328125 0.25 |