Mercurial > repos > tomnl > mspurity_dimspredictpuritysingle
comparison test-data/createMSP_output_max.msp @ 11:a90832e6acb2 draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea
| author | tomnl |
|---|---|
| date | Fri, 13 Sep 2019 11:57:28 -0400 |
| parents | 92dbd3a31caf |
| children | 1389e565f95e |
comparison
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deleted
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| 10:1ce857d74106 | 11:a90832e6acb2 |
|---|---|
| 1 RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 | 1 RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 | adduct:NA |
| 2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027 | 2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027 |
| 3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 | 3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 |
| 4 XCMS groupid (grpid): 12 | 4 XCMS groupid (grpid): 12 |
| 5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' 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. |
| 8 112.050880432129 565117.25 100 | 8 112.050880432129 565117.25 100 |
| 9 126.53768157959 2499.31469726562 0.44 | 9 126.53768157959 2499.31469726562 0.44 |
| 10 | 10 |
| 11 RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1 | 11 RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1 | adduct:NA |
| 12 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301 | 12 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301 |
| 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 'max' msPurity version:1.11.1 | 15 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 16 PK$NUM_PEAK: 1 | 16 PK$NUM_PEAK: 1 |
| 17 PK$PEAK: m/z int. rel.int. | 17 PK$PEAK: m/z int. rel.int. |
| 18 113.034782409668 13262784 100 | 18 113.034782409668 13262784 100 |
| 19 | 19 |
| 20 RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | 20 RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA |
| 21 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434 | 21 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434 |
| 22 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 | 22 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 |
| 23 XCMS groupid (grpid): 17 | 23 XCMS groupid (grpid): 17 |
| 24 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 24 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 25 PK$NUM_PEAK: 1 | 25 PK$NUM_PEAK: 1 |
| 26 PK$PEAK: m/z int. rel.int. | 26 PK$PEAK: m/z int. rel.int. |
| 27 116.070892333984 1847702.625 100 | 27 116.070892333984 1847702.625 100 |
| 28 | 28 |
| 29 RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | 29 RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | adduct:NA |
| 30 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781 | 30 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781 |
| 31 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 | 31 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 |
| 32 XCMS groupid (grpid): 41 | 32 XCMS groupid (grpid): 41 |
| 33 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 33 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 34 PK$NUM_PEAK: 2 | 34 PK$NUM_PEAK: 2 |
| 35 PK$PEAK: m/z int. rel.int. | 35 PK$PEAK: m/z int. rel.int. |
| 36 130.186950683594 121726.4453125 3.06 | 36 130.186950683594 121726.4453125 3.06 |
| 37 132.102035522461 3973065.5 100 | 37 132.102035522461 3973065.5 100 |
| 38 | 38 |
| 39 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | 39 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct:NA |
| 40 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086 | 40 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086 |
| 41 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 | 41 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 |
| 42 XCMS groupid (grpid): 47 | 42 XCMS groupid (grpid): 47 |
| 43 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 43 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 44 PK$NUM_PEAK: 9 | 44 PK$NUM_PEAK: 9 |
| 45 PK$PEAK: m/z int. rel.int. | 45 PK$PEAK: m/z int. rel.int. |
| 46 104.860054016113 30638.400390625 0.09 | 46 104.860054016113 30638.400390625 0.09 |
| 47 110.028198242188 67928.296875 0.21 | 47 110.028198242188 67928.296875 0.21 |
| 48 110.035293579102 1441146.625 4.36 | 48 110.035293579102 1441146.625 4.36 |
| 51 119.035423278809 1085099.625 3.28 | 51 119.035423278809 1085099.625 3.28 |
| 52 128.045852661133 75962.28125 0.23 | 52 128.045852661133 75962.28125 0.23 |
| 53 137.045822143555 33090892 100 | 53 137.045822143555 33090892 100 |
| 54 138.030548095703 43127.65234375 0.13 | 54 138.030548095703 43127.65234375 0.13 |
| 55 | 55 |
| 56 RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | 56 RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA |
| 57 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 | 57 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 |
| 58 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 | 58 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 |
| 59 XCMS groupid (grpid): 48 | 59 XCMS groupid (grpid): 48 |
| 60 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 60 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 61 PK$NUM_PEAK: 7 | 61 PK$NUM_PEAK: 7 |
| 62 PK$PEAK: m/z int. rel.int. | 62 PK$PEAK: m/z int. rel.int. |
| 63 110.060409545898 151747.359375 6.55 | 63 110.060409545898 151747.359375 6.55 |
| 64 110.071807861328 12626.90234375 0.54 | 64 110.071807861328 12626.90234375 0.54 |
| 65 128.93376159668 2266.6416015625 0.1 | 65 128.93376159668 2266.6416015625 0.1 |
| 66 136.491333007812 2493.95458984375 0.11 | 66 136.491333007812 2493.95458984375 0.11 |
| 67 138.054901123047 2317689.75 100 | 67 138.054901123047 2317689.75 100 |
| 68 154.049453735352 5643.62890625 0.24 | 68 154.049453735352 5643.62890625 0.24 |
| 69 159.010818481445 2415.3876953125 0.1 | 69 159.010818481445 2415.3876953125 0.1 |
| 70 | 70 |
| 71 RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2 | 71 RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2 | adduct:NA |
| 72 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422 | 72 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422 |
| 73 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 | 73 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 |
| 74 XCMS groupid (grpid): 49 | 74 XCMS groupid (grpid): 49 |
| 75 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 75 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 76 PK$NUM_PEAK: 5 | 76 PK$NUM_PEAK: 5 |
| 77 PK$PEAK: m/z int. rel.int. | 77 PK$PEAK: m/z int. rel.int. |
| 78 111.032066345215 4279.24560546875 0.77 | 78 111.032066345215 4279.24560546875 0.77 |
| 79 111.038848876953 24677.09765625 4.42 | 79 111.038848876953 24677.09765625 4.42 |
| 80 120.038902282715 18950.03125 3.39 | 80 120.038902282715 18950.03125 3.39 |
| 81 137.396865844727 3584.59228515625 0.64 | 81 137.396865844727 3584.59228515625 0.64 |
| 82 138.05012512207 558628.8125 100 | 82 138.05012512207 558628.8125 100 |
| 83 | 83 |
| 84 RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2 | 84 RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2 | adduct:NA |
| 85 MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797 | 85 MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797 |
| 86 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 | 86 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 |
| 87 XCMS groupid (grpid): 51 | 87 XCMS groupid (grpid): 51 |
| 88 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 88 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 89 PK$NUM_PEAK: 2 | 89 PK$NUM_PEAK: 2 |
| 90 PK$PEAK: m/z int. rel.int. | 90 PK$PEAK: m/z int. rel.int. |
| 91 114.089164733887 856653.625 10.81 | 91 114.089164733887 856653.625 10.81 |
| 92 140.068130493164 7923872 100 | 92 140.068130493164 7923872 100 |
| 93 | 93 |
| 94 RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | 94 RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA |
| 95 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836 | 95 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836 |
| 96 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 | 96 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 |
| 97 XCMS groupid (grpid): 62 | 97 XCMS groupid (grpid): 62 |
| 98 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 98 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 99 PK$NUM_PEAK: 5 | 99 PK$NUM_PEAK: 5 |
| 100 PK$PEAK: m/z int. rel.int. | 100 PK$PEAK: m/z int. rel.int. |
| 101 108.055931091309 22471.4453125 0.13 | 101 108.055931091309 22471.4453125 0.13 |
| 102 112.465751647949 20960.951171875 0.12 | 102 112.465751647949 20960.951171875 0.12 |
| 103 128.070281982422 32862.80078125 0.19 | 103 128.070281982422 32862.80078125 0.19 |
| 104 144.766357421875 23252.271484375 0.13 | 104 144.766357421875 23252.271484375 0.13 |
| 105 146.117492675781 17260586 100 | 105 146.117492675781 17260586 100 |
| 106 | 106 |
| 107 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | 107 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA |
| 108 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188 | 108 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188 |
| 109 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 | 109 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 |
| 110 XCMS groupid (grpid): 63 | 110 XCMS groupid (grpid): 63 |
| 111 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 111 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 112 PK$NUM_PEAK: 11 | 112 PK$NUM_PEAK: 11 |
| 113 PK$PEAK: m/z int. rel.int. | 113 PK$PEAK: m/z int. rel.int. |
| 114 101.071250915527 3223.7529296875 0.09 | 114 101.071250915527 3223.7529296875 0.09 |
| 115 102.047164916992 3041.80541992188 0.09 | 115 102.047164916992 3041.80541992188 0.09 |
| 116 102.05525970459 4850.5537109375 0.14 | 116 102.05525970459 4850.5537109375 0.14 |
| 121 130.086273193359 109294.3984375 3.22 | 121 130.086273193359 109294.3984375 3.22 |
| 122 147.043960571289 952724 28.03 | 122 147.043960571289 952724 28.03 |
| 123 147.112701416016 13311.6767578125 0.39 | 123 147.112701416016 13311.6767578125 0.39 |
| 124 160.07568359375 11708.4287109375 0.34 | 124 160.07568359375 11708.4287109375 0.34 |
| 125 | 125 |
| 126 RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2 | 126 RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2 | adduct:NA |
| 127 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695 | 127 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695 |
| 128 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 | 128 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 |
| 129 XCMS groupid (grpid): 66 | 129 XCMS groupid (grpid): 66 |
| 130 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 130 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 131 PK$NUM_PEAK: 12 | 131 PK$NUM_PEAK: 12 |
| 132 PK$PEAK: m/z int. rel.int. | 132 PK$PEAK: m/z int. rel.int. |
| 133 102.00122833252 571447.9375 28.8 | 133 102.00122833252 571447.9375 28.8 |
| 134 102.037757873535 37633.34765625 1.9 | 134 102.037757873535 37633.34765625 1.9 |
| 135 102.055305480957 19940.044921875 1.01 | 135 102.055305480957 19940.044921875 1.01 |
| 141 133.019287109375 34545.609375 1.74 | 141 133.019287109375 34545.609375 1.74 |
| 142 134.027465820312 5199.03125 0.26 | 142 134.027465820312 5199.03125 0.26 |
| 143 148.042617797852 1724357.375 86.91 | 143 148.042617797852 1724357.375 86.91 |
| 144 157.48600769043 2885.98486328125 0.15 | 144 157.48600769043 2885.98486328125 0.15 |
| 145 | 145 |
| 146 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | 146 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct:NA |
| 147 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344 | 147 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344 |
| 148 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 | 148 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 |
| 149 XCMS groupid (grpid): 67 | 149 XCMS groupid (grpid): 67 |
| 150 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 150 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 151 PK$NUM_PEAK: 22 | 151 PK$NUM_PEAK: 22 |
| 152 PK$PEAK: m/z int. rel.int. | 152 PK$PEAK: m/z int. rel.int. |
| 153 104.016586303711 38437.609375 1.57 | 153 104.016586303711 38437.609375 1.57 |
| 154 109.031661987305 21351.47265625 0.87 | 154 109.031661987305 21351.47265625 0.87 |
| 155 111.011131286621 2452703.75 100 | 155 111.011131286621 2452703.75 100 |
| 171 149.026306152344 1669850.25 68.08 | 171 149.026306152344 1669850.25 68.08 |
| 172 152.037475585938 25918.962890625 1.06 | 172 152.037475585938 25918.962890625 1.06 |
| 173 153.007186889648 12562.2216796875 0.51 | 173 153.007186889648 12562.2216796875 0.51 |
| 174 158.012786865234 17251.59375 0.7 | 174 158.012786865234 17251.59375 0.7 |
| 175 | 175 |
| 176 RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | 176 RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA |
| 177 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328 | 177 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328 |
| 178 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 | 178 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 |
| 179 XCMS groupid (grpid): 68 | 179 XCMS groupid (grpid): 68 |
| 180 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 180 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 181 PK$NUM_PEAK: 7 | 181 PK$NUM_PEAK: 7 |
| 182 PK$PEAK: m/z int. rel.int. | 182 PK$PEAK: m/z int. rel.int. |
| 183 102.055381774902 4631614.5 28.68 | 183 102.055381774902 4631614.5 28.68 |
| 184 104.053237915039 16147574 100 | 184 104.053237915039 16147574 100 |
| 185 105.000915527344 196574.15625 1.22 | 185 105.000915527344 196574.15625 1.22 |
| 186 105.03719329834 273244.0625 1.69 | 186 105.03719329834 273244.0625 1.69 |
| 187 133.031829833984 10814390 66.97 | 187 133.031829833984 10814390 66.97 |
| 188 137.41633605957 30549.828125 0.19 | 188 137.41633605957 30549.828125 0.19 |
| 189 150.058288574219 1973325.5 12.22 | 189 150.058288574219 1973325.5 12.22 |
| 190 | 190 |
| 191 RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 | 191 RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 | adduct:NA |
| 192 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961 | 192 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961 |
| 193 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 | 193 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 |
| 194 XCMS groupid (grpid): 72 | 194 XCMS groupid (grpid): 72 |
| 195 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 195 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 196 PK$NUM_PEAK: 10 | 196 PK$NUM_PEAK: 10 |
| 197 PK$PEAK: m/z int. rel.int. | 197 PK$PEAK: m/z int. rel.int. |
| 198 108.01936340332 17292.517578125 0.21 | 198 108.01936340332 17292.517578125 0.21 |
| 199 110.035232543945 2303313 28.45 | 199 110.035232543945 2303313 28.45 |
| 200 121.812217712402 11519.919921875 0.14 | 200 121.812217712402 11519.919921875 0.14 |
| 204 136.01416015625 3711513 45.84 | 204 136.01416015625 3711513 45.84 |
| 205 153.040679931641 8097173.5 100 | 205 153.040679931641 8097173.5 100 |
| 206 154.024642944336 3409293.75 42.1 | 206 154.024642944336 3409293.75 42.1 |
| 207 168.04069519043 26535.353515625 0.33 | 207 168.04069519043 26535.353515625 0.33 |
| 208 | 208 |
| 209 RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | 209 RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA |
| 210 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 | 210 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 |
| 211 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 | 211 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 |
| 212 XCMS groupid (grpid): 75 | 212 XCMS groupid (grpid): 75 |
| 213 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 213 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 214 PK$NUM_PEAK: 8 | 214 PK$NUM_PEAK: 8 |
| 215 PK$PEAK: m/z int. rel.int. | 215 PK$PEAK: m/z int. rel.int. |
| 216 110.071563720703 33750932 100 | 216 110.071563720703 33750932 100 |
| 217 111.055366516113 157039.265625 0.47 | 217 111.055366516113 157039.265625 0.47 |
| 218 112.052490234375 30169.251953125 0.09 | 218 112.052490234375 30169.251953125 0.09 |
| 220 138.065872192383 63303.015625 0.19 | 220 138.065872192383 63303.015625 0.19 |
| 221 139.049819946289 71545.4921875 0.21 | 221 139.049819946289 71545.4921875 0.21 |
| 222 156.042083740234 2323007.5 6.88 | 222 156.042083740234 2323007.5 6.88 |
| 223 156.076721191406 4835160 14.33 | 223 156.076721191406 4835160 14.33 |
| 224 | 224 |
| 225 RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 | 225 RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 | adduct:NA |
| 226 MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984 | 226 MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984 |
| 227 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 | 227 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 |
| 228 XCMS groupid (grpid): 77 | 228 XCMS groupid (grpid): 77 |
| 229 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 229 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 230 PK$NUM_PEAK: 13 | 230 PK$NUM_PEAK: 13 |
| 231 PK$PEAK: m/z int. rel.int. | 231 PK$PEAK: m/z int. rel.int. |
| 232 102.091728210449 38012.30078125 14 | 232 102.091728210449 38012.30078125 14 |
| 233 110.071365356445 5420.17724609375 2 | 233 110.071365356445 5420.17724609375 2 |
| 234 112.079177856445 4014.5673828125 1.48 | 234 112.079177856445 4014.5673828125 1.48 |
| 241 158.154037475586 81701.859375 30.1 | 241 158.154037475586 81701.859375 30.1 |
| 242 158.583435058594 2426.4375 0.89 | 242 158.583435058594 2426.4375 0.89 |
| 243 159.076904296875 3193.85131835938 1.18 | 243 159.076904296875 3193.85131835938 1.18 |
| 244 159.090621948242 2369.67138671875 0.87 | 244 159.090621948242 2369.67138671875 0.87 |
| 245 | 245 |
| 246 RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 | 246 RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 | adduct:NA |
| 247 MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938 | 247 MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938 |
| 248 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 | 248 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 |
| 249 XCMS groupid (grpid): 88 | 249 XCMS groupid (grpid): 88 |
| 250 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 250 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 251 PK$NUM_PEAK: 3 | 251 PK$NUM_PEAK: 3 |
| 252 PK$PEAK: m/z int. rel.int. | 252 PK$PEAK: m/z int. rel.int. |
| 253 113.554153442383 2184.888671875 0.2 | 253 113.554153442383 2184.888671875 0.2 |
| 254 164.930191040039 1087757.25 100 | 254 164.930191040039 1087757.25 100 |
| 255 165.09033203125 2780.28442382812 0.26 | 255 165.09033203125 2780.28442382812 0.26 |
| 256 | 256 |
| 257 RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 | 257 RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 | adduct:NA |
| 258 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164 | 258 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164 |
| 259 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 | 259 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 |
| 260 XCMS groupid (grpid): 89 | 260 XCMS groupid (grpid): 89 |
| 261 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 261 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 262 PK$NUM_PEAK: 16 | 262 PK$NUM_PEAK: 16 |
| 263 PK$PEAK: m/z int. rel.int. | 263 PK$PEAK: m/z int. rel.int. |
| 264 100.539291381836 3935.75927734375 0.04 | 264 100.539291381836 3935.75927734375 0.04 |
| 265 103.054618835449 417247.46875 4.08 | 265 103.054618835449 417247.46875 4.08 |
| 266 105.044906616211 40683.4765625 0.4 | 266 105.044906616211 40683.4765625 0.4 |
| 276 147.043930053711 1982656.25 19.4 | 276 147.043930053711 1982656.25 19.4 |
| 277 160.074890136719 7089.93896484375 0.07 | 277 160.074890136719 7089.93896484375 0.07 |
| 278 164.070022583008 30664.130859375 0.3 | 278 164.070022583008 30664.130859375 0.3 |
| 279 165.054534912109 567130.625 5.55 | 279 165.054534912109 567130.625 5.55 |
| 280 | 280 |
| 281 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | 281 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA |
| 282 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727 | 282 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727 |
| 283 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 | 283 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 |
| 284 XCMS groupid (grpid): 97 | 284 XCMS groupid (grpid): 97 |
| 285 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 285 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 286 PK$NUM_PEAK: 11 | 286 PK$NUM_PEAK: 11 |
| 287 PK$PEAK: m/z int. rel.int. | 287 PK$PEAK: m/z int. rel.int. |
| 288 107.060668945312 16450.158203125 0.28 | 288 107.060668945312 16450.158203125 0.28 |
| 289 109.076354980469 971361 16.31 | 289 109.076354980469 971361 16.31 |
| 290 121.661956787109 4326.87255859375 0.07 | 290 121.661956787109 4326.87255859375 0.07 |
| 295 152.0810546875 13190.3134765625 0.22 | 295 152.0810546875 13190.3134765625 0.22 |
| 296 153.064743041992 9025.560546875 0.15 | 296 153.064743041992 9025.560546875 0.15 |
| 297 153.075302124023 6579.4365234375 0.11 | 297 153.075302124023 6579.4365234375 0.11 |
| 298 170.092330932617 1301886.75 21.86 | 298 170.092330932617 1301886.75 21.86 |
| 299 | 299 |
| 300 RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 | 300 RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 | adduct:NA |
| 301 MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266 | 301 MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266 |
| 302 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 | 302 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 |
| 303 XCMS groupid (grpid): 106 | 303 XCMS groupid (grpid): 106 |
| 304 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 304 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 305 PK$NUM_PEAK: 8 | 305 PK$NUM_PEAK: 8 |
| 306 PK$PEAK: m/z int. rel.int. | 306 PK$PEAK: m/z int. rel.int. |
| 307 105.042701721191 18699.494140625 1.23 | 307 105.042701721191 18699.494140625 1.23 |
| 308 132.053298950195 6451.77587890625 0.42 | 308 132.053298950195 6451.77587890625 0.42 |
| 309 133.037292480469 317993.375 20.91 | 309 133.037292480469 317993.375 20.91 |
| 311 139.946014404297 3551.38818359375 0.23 | 311 139.946014404297 3551.38818359375 0.23 |
| 312 160.047637939453 14908.2802734375 0.98 | 312 160.047637939453 14908.2802734375 0.98 |
| 313 161.032012939453 5340.20654296875 0.35 | 313 161.032012939453 5340.20654296875 0.35 |
| 314 178.058624267578 1521016.25 100 | 314 178.058624267578 1521016.25 100 |
| 315 | 315 |
| 316 RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | 316 RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA |
| 317 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711 | 317 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711 |
| 318 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 | 318 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 |
| 319 XCMS groupid (grpid): 114 | 319 XCMS groupid (grpid): 114 |
| 320 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 320 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 321 PK$NUM_PEAK: 15 | 321 PK$NUM_PEAK: 15 |
| 322 PK$PEAK: m/z int. rel.int. | 322 PK$PEAK: m/z int. rel.int. |
| 323 103.054618835449 198073.015625 1.2 | 323 103.054618835449 198073.015625 1.2 |
| 324 107.049377441406 148026.125 0.9 | 324 107.049377441406 148026.125 0.9 |
| 325 108.081100463867 17804.21484375 0.11 | 325 108.081100463867 17804.21484375 0.11 |
| 334 147.0439453125 2737939.75 16.62 | 334 147.0439453125 2737939.75 16.62 |
| 335 164.070251464844 15925.1796875 0.1 | 335 164.070251464844 15925.1796875 0.1 |
| 336 165.054565429688 5599976 34 | 336 165.054565429688 5599976 34 |
| 337 182.081069946289 506954.8125 3.08 | 337 182.081069946289 506954.8125 3.08 |
| 338 | 338 |
| 339 RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 | 339 RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 | adduct:NA |
| 340 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891 | 340 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891 |
| 341 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 | 341 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 |
| 342 XCMS groupid (grpid): 127 | 342 XCMS groupid (grpid): 127 |
| 343 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 343 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 344 PK$NUM_PEAK: 11 | 344 PK$NUM_PEAK: 11 |
| 345 PK$PEAK: m/z int. rel.int. | 345 PK$PEAK: m/z int. rel.int. |
| 346 115.086784362793 8240.8359375 2.82 | 346 115.086784362793 8240.8359375 2.82 |
| 347 116.070785522461 66374.9765625 22.72 | 347 116.070785522461 66374.9765625 22.72 |
| 348 118.086532592773 292157.0625 100 | 348 118.086532592773 292157.0625 100 |
| 353 172.108306884766 6683.4912109375 2.29 | 353 172.108306884766 6683.4912109375 2.29 |
| 354 183.845306396484 3709.67822265625 1.27 | 354 183.845306396484 3709.67822265625 1.27 |
| 355 189.123382568359 82376.6484375 28.2 | 355 189.123382568359 82376.6484375 28.2 |
| 356 189.135848999023 52375.484375 17.93 | 356 189.135848999023 52375.484375 17.93 |
| 357 | 357 |
| 358 RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | 358 RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA |
| 359 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391 | 359 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391 |
| 360 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 | 360 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 |
| 361 XCMS groupid (grpid): 131 | 361 XCMS groupid (grpid): 131 |
| 362 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 362 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 363 PK$NUM_PEAK: 11 | 363 PK$NUM_PEAK: 11 |
| 364 PK$PEAK: m/z int. rel.int. | 364 PK$PEAK: m/z int. rel.int. |
| 365 102.055397033691 6061.30029296875 0.19 | 365 102.055397033691 6061.30029296875 0.19 |
| 366 111.853385925293 4386.8701171875 0.14 | 366 111.853385925293 4386.8701171875 0.14 |
| 367 115.874839782715 4441.072265625 0.14 | 367 115.874839782715 4441.072265625 0.14 |
| 372 133.80451965332 5088.212890625 0.16 | 372 133.80451965332 5088.212890625 0.16 |
| 373 173.029708862305 610622 18.98 | 373 173.029708862305 610622 18.98 |
| 374 191.040267944336 3217774.75 100 | 374 191.040267944336 3217774.75 100 |
| 375 191.076446533203 999525 31.06 | 375 191.076446533203 999525 31.06 |
| 376 | 376 |
| 377 RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 | 377 RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 | adduct:NA |
| 378 MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957 | 378 MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957 |
| 379 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 | 379 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 |
| 380 XCMS groupid (grpid): 134 | 380 XCMS groupid (grpid): 134 |
| 381 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 381 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 382 PK$NUM_PEAK: 9 | 382 PK$NUM_PEAK: 9 |
| 383 PK$PEAK: m/z int. rel.int. | 383 PK$PEAK: m/z int. rel.int. |
| 384 102.055397033691 3442.68041992188 4.92 | 384 102.055397033691 3442.68041992188 4.92 |
| 385 104.053359985352 70038.1953125 100 | 385 104.053359985352 70038.1953125 100 |
| 386 133.031921386719 29066.0625 41.5 | 386 133.031921386719 29066.0625 41.5 |
| 389 150.05842590332 24492.08984375 34.97 | 389 150.05842590332 24492.08984375 34.97 |
| 390 171.473907470703 2700.43920898438 3.86 | 390 171.473907470703 2700.43920898438 3.86 |
| 391 181.562118530273 2402.322265625 3.43 | 391 181.562118530273 2402.322265625 3.43 |
| 392 193.007995605469 2239.99389648438 3.2 | 392 193.007995605469 2239.99389648438 3.2 |
| 393 | 393 |
| 394 RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1 | 394 RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1 | adduct:NA |
| 395 MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281 | 395 MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281 |
| 396 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 | 396 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 |
| 397 XCMS groupid (grpid): 136 | 397 XCMS groupid (grpid): 136 |
| 398 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 398 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 399 PK$NUM_PEAK: 3 | 399 PK$NUM_PEAK: 3 |
| 400 PK$PEAK: m/z int. rel.int. | 400 PK$PEAK: m/z int. rel.int. |
| 401 103.315864562988 2078.95581054688 54.54 | 401 103.315864562988 2078.95581054688 54.54 |
| 402 158.081451416016 3618.328125 94.92 | 402 158.081451416016 3618.328125 94.92 |
| 403 194.032531738281 3812.11279296875 100 | 403 194.032531738281 3812.11279296875 100 |
| 404 | 404 |
| 405 RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 | 405 RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 | adduct:NA |
| 406 MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172 | 406 MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172 |
| 407 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 | 407 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 |
| 408 XCMS groupid (grpid): 143 | 408 XCMS groupid (grpid): 143 |
| 409 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 409 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 410 PK$NUM_PEAK: 12 | 410 PK$NUM_PEAK: 12 |
| 411 PK$PEAK: m/z int. rel.int. | 411 PK$PEAK: m/z int. rel.int. |
| 412 112.010238647461 2995.43188476562 0.14 | 412 112.010238647461 2995.43188476562 0.14 |
| 413 117.042633056641 5056.5439453125 0.24 | 413 117.042633056641 5056.5439453125 0.24 |
| 414 117.987663269043 71179.4375 3.38 | 414 117.987663269043 71179.4375 3.38 |
| 420 154.035140991211 12319.0732421875 0.58 | 420 154.035140991211 12319.0732421875 0.58 |
| 421 182.029663085938 4039.810546875 0.19 | 421 182.029663085938 4039.810546875 0.19 |
| 422 183.013336181641 3542.32104492188 0.17 | 422 183.013336181641 3542.32104492188 0.17 |
| 423 200.040573120117 2105842.25 100 | 423 200.040573120117 2105842.25 100 |
| 424 | 424 |
| 425 RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 | 425 RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 | adduct:NA |
| 426 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312 | 426 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312 |
| 427 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 | 427 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 |
| 428 XCMS groupid (grpid): 150 | 428 XCMS groupid (grpid): 150 |
| 429 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 429 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 430 PK$NUM_PEAK: 10 | 430 PK$NUM_PEAK: 10 |
| 431 PK$PEAK: m/z int. rel.int. | 431 PK$PEAK: m/z int. rel.int. |
| 432 110.816787719727 6078.2109375 1.77 | 432 110.816787719727 6078.2109375 1.77 |
| 433 110.913383483887 5809.0341796875 1.69 | 433 110.913383483887 5809.0341796875 1.69 |
| 434 116.07071685791 9309.0751953125 2.71 | 434 116.07071685791 9309.0751953125 2.71 |
| 438 161.096633911133 10988.53515625 3.2 | 438 161.096633911133 10988.53515625 3.2 |
| 439 203.110626220703 8525.052734375 2.48 | 439 203.110626220703 8525.052734375 2.48 |
| 440 203.137939453125 117729.3359375 34.26 | 440 203.137939453125 117729.3359375 34.26 |
| 441 211.507141113281 6815.84912109375 1.98 | 441 211.507141113281 6815.84912109375 1.98 |
| 442 | 442 |
| 443 RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 | 443 RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 | adduct:NA |
| 444 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164 | 444 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164 |
| 445 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052 | 445 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052 |
| 446 XCMS groupid (grpid): 152 | 446 XCMS groupid (grpid): 152 |
| 447 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 447 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 448 PK$NUM_PEAK: 11 | 448 PK$NUM_PEAK: 11 |
| 449 PK$PEAK: m/z int. rel.int. | 449 PK$PEAK: m/z int. rel.int. |
| 450 103.039604187012 44728.91015625 0.48 | 450 103.039604187012 44728.91015625 0.48 |
| 451 103.384941101074 28550.306640625 0.31 | 451 103.384941101074 28550.306640625 0.31 |
| 452 113.250282287598 26210.8046875 0.28 | 452 113.250282287598 26210.8046875 0.28 |
| 457 144.101928710938 1344056.125 14.39 | 457 144.101928710938 1344056.125 14.39 |
| 458 145.049514770508 4096653.75 43.86 | 458 145.049514770508 4096653.75 43.86 |
| 459 173.963897705078 26845.693359375 0.29 | 459 173.963897705078 26845.693359375 0.29 |
| 460 204.123001098633 9339472 100 | 460 204.123001098633 9339472 100 |
| 461 | 461 |
| 462 RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 | 462 RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 | adduct:NA |
| 463 MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461 | 463 MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461 |
| 464 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 | 464 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 |
| 465 XCMS groupid (grpid): 158 | 465 XCMS groupid (grpid): 158 |
| 466 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 466 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 467 PK$NUM_PEAK: 19 | 467 PK$NUM_PEAK: 19 |
| 468 PK$PEAK: m/z int. rel.int. | 468 PK$PEAK: m/z int. rel.int. |
| 469 102.055213928223 14664.9248046875 10.68 | 469 102.055213928223 14664.9248046875 10.68 |
| 470 104.992233276367 2625.12451171875 1.91 | 470 104.992233276367 2625.12451171875 1.91 |
| 471 120.00316619873 3167.53002929688 2.31 | 471 120.00316619873 3167.53002929688 2.31 |
| 484 207.034118652344 5699.5263671875 4.15 | 484 207.034118652344 5699.5263671875 4.15 |
| 485 207.052230834961 15843.6455078125 11.54 | 485 207.052230834961 15843.6455078125 11.54 |
| 486 207.098617553711 2919.48852539062 2.13 | 486 207.098617553711 2919.48852539062 2.13 |
| 487 207.174377441406 3961.92211914062 2.88 | 487 207.174377441406 3961.92211914062 2.88 |
| 488 | 488 |
| 489 RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 | 489 RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 | adduct:NA |
| 490 MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953 | 490 MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953 |
| 491 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 | 491 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 |
| 492 XCMS groupid (grpid): 172 | 492 XCMS groupid (grpid): 172 |
| 493 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 493 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 494 PK$NUM_PEAK: 14 | 494 PK$NUM_PEAK: 14 |
| 495 PK$PEAK: m/z int. rel.int. | 495 PK$PEAK: m/z int. rel.int. |
| 496 100.022003173828 18210.814453125 0.48 | 496 100.022003173828 18210.814453125 0.48 |
| 497 112.021865844727 105520.359375 2.8 | 497 112.021865844727 105520.359375 2.8 |
| 498 112.029098510742 4534.3564453125 0.12 | 498 112.029098510742 4534.3564453125 0.12 |
| 506 170.074661254883 55442.0390625 1.47 | 506 170.074661254883 55442.0390625 1.47 |
| 507 197.064270019531 5371.8564453125 0.14 | 507 197.064270019531 5371.8564453125 0.14 |
| 508 197.093124389648 3679.029296875 0.1 | 508 197.093124389648 3679.029296875 0.1 |
| 509 214.064468383789 307880.84375 8.16 | 509 214.064468383789 307880.84375 8.16 |
| 510 | 510 |
| 511 RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | 511 RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA |
| 512 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953 | 512 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953 |
| 513 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 | 513 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 |
| 514 XCMS groupid (grpid): 180 | 514 XCMS groupid (grpid): 180 |
| 515 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 515 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 516 PK$NUM_PEAK: 7 | 516 PK$NUM_PEAK: 7 |
| 517 PK$PEAK: m/z int. rel.int. | 517 PK$PEAK: m/z int. rel.int. |
| 518 134.753372192383 3845.90234375 0.73 | 518 134.753372192383 3845.90234375 0.73 |
| 519 144.101928710938 78533.609375 14.94 | 519 144.101928710938 78533.609375 14.94 |
| 520 159.065155029297 285395.5 54.31 | 520 159.065155029297 285395.5 54.31 |
| 521 175.136749267578 3432.48364257812 0.65 | 521 175.136749267578 3432.48364257812 0.65 |
| 522 210.694976806641 3835.62744140625 0.73 | 522 210.694976806641 3835.62744140625 0.73 |
| 523 218.07666015625 8092.6728515625 1.54 | 523 218.07666015625 8092.6728515625 1.54 |
| 524 218.138702392578 525536.25 100 | 524 218.138702392578 525536.25 100 |
| 525 | 525 |
| 526 RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2 | 526 RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2 | adduct:NA |
| 527 MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766 | 527 MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766 |
| 528 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 | 528 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 |
| 529 XCMS groupid (grpid): 182 | 529 XCMS groupid (grpid): 182 |
| 530 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 530 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 531 PK$NUM_PEAK: 17 | 531 PK$NUM_PEAK: 17 |
| 532 PK$PEAK: m/z int. rel.int. | 532 PK$PEAK: m/z int. rel.int. |
| 533 105.063270568848 4203.001953125 0.18 | 533 105.063270568848 4203.001953125 0.18 |
| 534 110.096893310547 4522.54443359375 0.19 | 534 110.096893310547 4522.54443359375 0.19 |
| 535 112.11270904541 5338.60205078125 0.23 | 535 112.11270904541 5338.60205078125 0.23 |
| 546 203.142913818359 105523.640625 4.48 | 546 203.142913818359 105523.640625 4.48 |
| 547 219.134048461914 212437.609375 9.01 | 547 219.134048461914 212437.609375 9.01 |
| 548 219.174209594727 327119.375 13.88 | 548 219.174209594727 327119.375 13.88 |
| 549 222.249847412109 3721.74389648438 0.16 | 549 222.249847412109 3721.74389648438 0.16 |
| 550 | 550 |
| 551 RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 | 551 RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 | adduct:NA |
| 552 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414 | 552 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414 |
| 553 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156 | 553 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156 |
| 554 XCMS groupid (grpid): 199 | 554 XCMS groupid (grpid): 199 |
| 555 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 555 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 556 PK$NUM_PEAK: 26 | 556 PK$NUM_PEAK: 26 |
| 557 PK$PEAK: m/z int. rel.int. | 557 PK$PEAK: m/z int. rel.int. |
| 558 110.071632385254 4015777.25 100 | 558 110.071632385254 4015777.25 100 |
| 559 112.087242126465 22876.357421875 0.57 | 559 112.087242126465 22876.357421875 0.57 |
| 560 116.062522888184 5434.8310546875 0.14 | 560 116.062522888184 5434.8310546875 0.14 |
| 580 198.102767944336 5951.31640625 0.15 | 580 198.102767944336 5951.31640625 0.15 |
| 581 209.104507446289 41406.42578125 1.03 | 581 209.104507446289 41406.42578125 1.03 |
| 582 210.087265014648 682425.875 16.99 | 582 210.087265014648 682425.875 16.99 |
| 583 227.117202758789 149649.421875 3.73 | 583 227.117202758789 149649.421875 3.73 |
| 584 | 584 |
| 585 RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | 585 RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA |
| 586 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523 | 586 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523 |
| 587 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 | 587 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 |
| 588 XCMS groupid (grpid): 205 | 588 XCMS groupid (grpid): 205 |
| 589 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 589 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 590 PK$NUM_PEAK: 13 | 590 PK$NUM_PEAK: 13 |
| 591 PK$PEAK: m/z int. rel.int. | 591 PK$PEAK: m/z int. rel.int. |
| 592 111.823776245117 3158.60302734375 0.08 | 592 111.823776245117 3158.60302734375 0.08 |
| 593 114.05517578125 133561.359375 3.56 | 593 114.05517578125 133561.359375 3.56 |
| 594 114.09156036377 56416.01171875 1.5 | 594 114.09156036377 56416.01171875 1.5 |
| 601 155.117919921875 16436.8359375 0.44 | 601 155.117919921875 16436.8359375 0.44 |
| 602 170.080856323242 60972.6015625 1.63 | 602 170.080856323242 60972.6015625 1.63 |
| 603 183.112701416016 201120.578125 5.36 | 603 183.112701416016 201120.578125 5.36 |
| 604 229.154495239258 3749332.75 100 | 604 229.154495239258 3749332.75 100 |
| 605 | 605 |
| 606 RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | 606 RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA |
| 607 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164 | 607 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164 |
| 608 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 | 608 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 |
| 609 XCMS groupid (grpid): 206 | 609 XCMS groupid (grpid): 206 |
| 610 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 610 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 611 PK$NUM_PEAK: 5 | 611 PK$NUM_PEAK: 5 |
| 612 PK$PEAK: m/z int. rel.int. | 612 PK$PEAK: m/z int. rel.int. |
| 613 103.442092895508 2566.20703125 9.14 | 613 103.442092895508 2566.20703125 9.14 |
| 614 154.53678894043 2769.9482421875 9.87 | 614 154.53678894043 2769.9482421875 9.87 |
| 615 171.06477355957 25066.97265625 89.31 | 615 171.06477355957 25066.97265625 89.31 |
| 616 199.904586791992 2728.13745117188 9.72 | 616 199.904586791992 2728.13745117188 9.72 |
| 617 230.13835144043 28067.6171875 100 | 617 230.13835144043 28067.6171875 100 |
| 618 | 618 |
| 619 RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 | 619 RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 | adduct:NA |
| 620 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844 | 620 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844 |
| 621 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 | 621 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 |
| 622 XCMS groupid (grpid): 209 | 622 XCMS groupid (grpid): 209 |
| 623 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 623 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 624 PK$NUM_PEAK: 6 | 624 PK$NUM_PEAK: 6 |
| 625 PK$PEAK: m/z int. rel.int. | 625 PK$PEAK: m/z int. rel.int. |
| 626 116.427024841309 2544.30590820312 8.85 | 626 116.427024841309 2544.30590820312 8.85 |
| 627 118.086326599121 28757.314453125 100 | 627 118.086326599121 28757.314453125 100 |
| 628 134.190277099609 2779.22607421875 9.66 | 628 134.190277099609 2779.22607421875 9.66 |
| 629 185.16487121582 11899.6162109375 41.38 | 629 185.16487121582 11899.6162109375 41.38 |
| 630 231.170867919922 12690.720703125 44.13 | 630 231.170867919922 12690.720703125 44.13 |
| 631 242.216293334961 3109.39599609375 10.81 | 631 242.216293334961 3109.39599609375 10.81 |
| 632 | 632 |
| 633 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | 633 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA |
| 634 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086 | 634 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086 |
| 635 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 | 635 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 |
| 636 XCMS groupid (grpid): 214 | 636 XCMS groupid (grpid): 214 |
| 637 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 637 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 638 PK$NUM_PEAK: 10 | 638 PK$NUM_PEAK: 10 |
| 639 PK$PEAK: m/z int. rel.int. | 639 PK$PEAK: m/z int. rel.int. |
| 640 102.055374145508 86910.296875 28.65 | 640 102.055374145508 86910.296875 28.65 |
| 641 120.065704345703 303368.0625 100 | 641 120.065704345703 303368.0625 100 |
| 642 130.049865722656 77713.6015625 25.62 | 642 130.049865722656 77713.6015625 25.62 |
| 646 152.107040405273 6148.76708984375 2.03 | 646 152.107040405273 6148.76708984375 2.03 |
| 647 187.143295288086 7237.05029296875 2.39 | 647 187.143295288086 7237.05029296875 2.39 |
| 648 215.139175415039 48739.20703125 16.07 | 648 215.139175415039 48739.20703125 16.07 |
| 649 233.149841308594 30125.052734375 9.93 | 649 233.149841308594 30125.052734375 9.93 |
| 650 | 650 |
| 651 RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 | 651 RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 | adduct:NA |
| 652 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086 | 652 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086 |
| 653 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136 | 653 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136 |
| 654 XCMS groupid (grpid): 234 | 654 XCMS groupid (grpid): 234 |
| 655 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 655 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 656 PK$NUM_PEAK: 9 | 656 PK$NUM_PEAK: 9 |
| 657 PK$PEAK: m/z int. rel.int. | 657 PK$PEAK: m/z int. rel.int. |
| 658 104.992698669434 416298.96875 100 | 658 104.992698669434 416298.96875 100 |
| 659 104.999923706055 7185.41552734375 1.73 | 659 104.999923706055 7185.41552734375 1.73 |
| 660 134.019241333008 22449.341796875 5.39 | 660 134.019241333008 22449.341796875 5.39 |
| 663 183.394256591797 2706.86157226562 0.65 | 663 183.394256591797 2706.86157226562 0.65 |
| 664 186.912048339844 68123.859375 16.36 | 664 186.912048339844 68123.859375 16.36 |
| 665 186.99592590332 4615.99462890625 1.11 | 665 186.99592590332 4615.99462890625 1.11 |
| 666 204.922622680664 49536.19921875 11.9 | 666 204.922622680664 49536.19921875 11.9 |
| 667 | 667 |
| 668 RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 | 668 RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 | adduct:NA |
| 669 MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203 | 669 MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203 |
| 670 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 | 670 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 |
| 671 XCMS groupid (grpid): 235 | 671 XCMS groupid (grpid): 235 |
| 672 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 672 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 673 PK$NUM_PEAK: 8 | 673 PK$NUM_PEAK: 8 |
| 674 PK$PEAK: m/z int. rel.int. | 674 PK$PEAK: m/z int. rel.int. |
| 675 102.847290039062 7233.47998046875 0.33 | 675 102.847290039062 7233.47998046875 0.33 |
| 676 103.039291381836 12718.3603515625 0.58 | 676 103.039291381836 12718.3603515625 0.58 |
| 677 113.034873962402 2177657.75 100 | 677 113.034873962402 2177657.75 100 |
| 679 127.821929931641 6439.4697265625 0.3 | 679 127.821929931641 6439.4697265625 0.3 |
| 680 133.049758911133 79959.2890625 3.67 | 680 133.049758911133 79959.2890625 3.67 |
| 681 183.691345214844 6732.88623046875 0.31 | 681 183.691345214844 6732.88623046875 0.31 |
| 682 245.160766601562 16266.2109375 0.75 | 682 245.160766601562 16266.2109375 0.75 |
| 683 | 683 |
| 684 RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2 | 684 RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2 | adduct:NA |
| 685 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367 | 685 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367 |
| 686 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458 | 686 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458 |
| 687 XCMS groupid (grpid): 238 | 687 XCMS groupid (grpid): 238 |
| 688 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 688 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 689 PK$NUM_PEAK: 40 | 689 PK$NUM_PEAK: 40 |
| 690 PK$PEAK: m/z int. rel.int. | 690 PK$PEAK: m/z int. rel.int. |
| 691 100.076126098633 13507.232421875 1.34 | 691 100.076126098633 13507.232421875 1.34 |
| 692 101.071449279785 79448.5546875 7.91 | 692 101.071449279785 79448.5546875 7.91 |
| 693 101.10791015625 12414.9365234375 1.24 | 693 101.10791015625 12414.9365234375 1.24 |
| 727 246.14274597168 40747.77734375 4.05 | 727 246.14274597168 40747.77734375 4.05 |
| 728 246.180313110352 44600.65625 4.44 | 728 246.180313110352 44600.65625 4.44 |
| 729 246.202621459961 5074.580078125 0.5 | 729 246.202621459961 5074.580078125 0.5 |
| 730 262.875 3137.12841796875 0.31 | 730 262.875 3137.12841796875 0.31 |
| 731 | 731 |
| 732 RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 | 732 RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 | adduct:NA |
| 733 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641 | 733 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641 |
| 734 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 | 734 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 |
| 735 XCMS groupid (grpid): 241 | 735 XCMS groupid (grpid): 241 |
| 736 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 736 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 737 PK$NUM_PEAK: 31 | 737 PK$NUM_PEAK: 31 |
| 738 PK$PEAK: m/z int. rel.int. | 738 PK$PEAK: m/z int. rel.int. |
| 739 102.055419921875 13477.2587890625 6.38 | 739 102.055419921875 13477.2587890625 6.38 |
| 740 112.087196350098 21468.986328125 10.16 | 740 112.087196350098 21468.986328125 10.16 |
| 741 118.086456298828 211227.515625 100 | 741 118.086456298828 211227.515625 100 |
| 766 247.043273925781 11689.3798828125 5.53 | 766 247.043273925781 11689.3798828125 5.53 |
| 767 247.066665649414 4645.0556640625 2.2 | 767 247.066665649414 4645.0556640625 2.2 |
| 768 247.128723144531 19147.109375 9.06 | 768 247.128723144531 19147.109375 9.06 |
| 769 247.185501098633 4294.36669921875 2.03 | 769 247.185501098633 4294.36669921875 2.03 |
| 770 | 770 |
| 771 RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 | 771 RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 | adduct:NA |
| 772 MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055 | 772 MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055 |
| 773 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 | 773 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 |
| 774 XCMS groupid (grpid): 246 | 774 XCMS groupid (grpid): 246 |
| 775 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 775 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 776 PK$NUM_PEAK: 27 | 776 PK$NUM_PEAK: 27 |
| 777 PK$PEAK: m/z int. rel.int. | 777 PK$PEAK: m/z int. rel.int. |
| 778 100.417434692383 3012.53979492188 0.25 | 778 100.417434692383 3012.53979492188 0.25 |
| 779 110.071434020996 52747.71484375 4.38 | 779 110.071434020996 52747.71484375 4.38 |
| 780 112.03719329834 1204596.875 100 | 780 112.03719329834 1204596.875 100 |
| 801 203.09098815918 35861.9765625 2.98 | 801 203.09098815918 35861.9765625 2.98 |
| 802 232.06901550293 202170.046875 16.78 | 802 232.06901550293 202170.046875 16.78 |
| 803 249.095581054688 864044.125 71.73 | 803 249.095581054688 864044.125 71.73 |
| 804 256.981597900391 3960.87768554688 0.33 | 804 256.981597900391 3960.87768554688 0.33 |
| 805 | 805 |
| 806 RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2 | 806 RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2 | adduct:NA |
| 807 MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438 | 807 MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438 |
| 808 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 | 808 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 |
| 809 XCMS groupid (grpid): 254 | 809 XCMS groupid (grpid): 254 |
| 810 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 810 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 811 PK$NUM_PEAK: 13 | 811 PK$NUM_PEAK: 13 |
| 812 PK$PEAK: m/z int. rel.int. | 812 PK$PEAK: m/z int. rel.int. |
| 813 107.339874267578 2320.88403320312 2.8 | 813 107.339874267578 2320.88403320312 2.8 |
| 814 110.071655273438 38185.00390625 46.14 | 814 110.071655273438 38185.00390625 46.14 |
| 815 115.528038024902 2485.31811523438 3 | 815 115.528038024902 2485.31811523438 3 |
| 822 193.291427612305 2772.30908203125 3.35 | 822 193.291427612305 2772.30908203125 3.35 |
| 823 212.793746948242 3007.59448242188 3.63 | 823 212.793746948242 3007.59448242188 3.63 |
| 824 235.118835449219 4806.6279296875 5.81 | 824 235.118835449219 4806.6279296875 5.81 |
| 825 253.152038574219 82753.3125 100 | 825 253.152038574219 82753.3125 100 |
| 826 | 826 |
| 827 RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | 827 RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA |
| 828 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 | 828 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 |
| 829 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 | 829 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 |
| 830 XCMS groupid (grpid): 268 | 830 XCMS groupid (grpid): 268 |
| 831 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 831 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 832 PK$NUM_PEAK: 26 | 832 PK$NUM_PEAK: 26 |
| 833 PK$PEAK: m/z int. rel.int. | 833 PK$PEAK: m/z int. rel.int. |
| 834 101.071365356445 273174.84375 5.97 | 834 101.071365356445 273174.84375 5.97 |
| 835 101.108093261719 12095.40625 0.26 | 835 101.108093261719 12095.40625 0.26 |
| 836 102.05549621582 42987.79296875 0.94 | 836 102.05549621582 42987.79296875 0.94 |
| 856 243.133361816406 71680.4296875 1.57 | 856 243.133361816406 71680.4296875 1.57 |
| 857 249.004531860352 8383.3125 0.18 | 857 249.004531860352 8383.3125 0.18 |
| 858 260.160278320312 153376.6875 3.35 | 858 260.160278320312 153376.6875 3.35 |
| 859 260.196014404297 57948.74609375 1.27 | 859 260.196014404297 57948.74609375 1.27 |
| 860 | 860 |
| 861 RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2 | 861 RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2 | adduct:NA |
| 862 MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453 | 862 MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453 |
| 863 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592 | 863 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592 |
| 864 XCMS groupid (grpid): 278 | 864 XCMS groupid (grpid): 278 |
| 865 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 865 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 866 PK$NUM_PEAK: 12 | 866 PK$NUM_PEAK: 12 |
| 867 PK$PEAK: m/z int. rel.int. | 867 PK$PEAK: m/z int. rel.int. |
| 868 102.054862976074 2515.89672851562 15.73 | 868 102.054862976074 2515.89672851562 15.73 |
| 869 107.425888061523 3018.11962890625 18.88 | 869 107.425888061523 3018.11962890625 18.88 |
| 870 115.45637512207 3103.68212890625 19.41 | 870 115.45637512207 3103.68212890625 19.41 |
| 876 171.07600402832 5756.02001953125 36 | 876 171.07600402832 5756.02001953125 36 |
| 877 181.097198486328 4367.5654296875 27.31 | 877 181.097198486328 4367.5654296875 27.31 |
| 878 199.107574462891 15989.814453125 100 | 878 199.107574462891 15989.814453125 100 |
| 879 263.089477539062 2743.9130859375 17.16 | 879 263.089477539062 2743.9130859375 17.16 |
| 880 | 880 |
| 881 RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 | 881 RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 | adduct:NA |
| 882 MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125 | 882 MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125 |
| 883 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 | 883 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 |
| 884 XCMS groupid (grpid): 282 | 884 XCMS groupid (grpid): 282 |
| 885 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 885 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 886 PK$NUM_PEAK: 23 | 886 PK$NUM_PEAK: 23 |
| 887 PK$PEAK: m/z int. rel.int. | 887 PK$PEAK: m/z int. rel.int. |
| 888 100.917625427246 6046.6025390625 8.42 | 888 100.917625427246 6046.6025390625 8.42 |
| 889 114.893188476562 23901.982421875 33.29 | 889 114.893188476562 23901.982421875 33.29 |
| 890 120.00350189209 50695.48046875 70.6 | 890 120.00350189209 50695.48046875 70.6 |
| 907 207.051803588867 15503.8115234375 21.59 | 907 207.051803588867 15503.8115234375 21.59 |
| 908 218.967727661133 12146.615234375 16.92 | 908 218.967727661133 12146.615234375 16.92 |
| 909 221.051132202148 15837.3603515625 22.05 | 909 221.051132202148 15837.3603515625 22.05 |
| 910 265.072113037109 5118.56787109375 7.13 | 910 265.072113037109 5118.56787109375 7.13 |
| 911 | 911 |
| 912 RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 | 912 RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 | adduct:NA |
| 913 MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047 | 913 MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047 |
| 914 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 | 914 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 |
| 915 XCMS groupid (grpid): 298 | 915 XCMS groupid (grpid): 298 |
| 916 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 916 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 917 PK$NUM_PEAK: 16 | 917 PK$NUM_PEAK: 16 |
| 918 PK$PEAK: m/z int. rel.int. | 918 PK$PEAK: m/z int. rel.int. |
| 919 104.992698669434 3048620 100 | 919 104.992698669434 3048620 100 |
| 920 112.89591217041 40926.08984375 1.34 | 920 112.89591217041 40926.08984375 1.34 |
| 921 123.003486633301 4431.7578125 0.15 | 921 123.003486633301 4431.7578125 0.15 |
| 931 192.990859985352 3744.81689453125 0.12 | 931 192.990859985352 3744.81689453125 0.12 |
| 932 204.922805786133 30499.603515625 1 | 932 204.922805786133 30499.603515625 1 |
| 933 269.039306640625 5043.013671875 0.17 | 933 269.039306640625 5043.013671875 0.17 |
| 934 269.111785888672 15881.720703125 0.52 | 934 269.111785888672 15881.720703125 0.52 |
| 935 | 935 |
| 936 RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 | 936 RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 | adduct:NA |
| 937 MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922 | 937 MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922 |
| 938 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 | 938 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 |
| 939 XCMS groupid (grpid): 301 | 939 XCMS groupid (grpid): 301 |
| 940 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 940 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 941 PK$NUM_PEAK: 12 | 941 PK$NUM_PEAK: 12 |
| 942 PK$PEAK: m/z int. rel.int. | 942 PK$PEAK: m/z int. rel.int. |
| 943 100.798370361328 2806.00366210938 6.63 | 943 100.798370361328 2806.00366210938 6.63 |
| 944 110.071617126465 42341.19921875 100 | 944 110.071617126465 42341.19921875 100 |
| 945 111.075332641602 3045.94897460938 7.19 | 945 111.075332641602 3045.94897460938 7.19 |
| 951 219.839691162109 3130.17553710938 7.39 | 951 219.839691162109 3130.17553710938 7.39 |
| 952 253.066848754883 4060.8232421875 9.59 | 952 253.066848754883 4060.8232421875 9.59 |
| 953 253.091262817383 3481.53759765625 8.22 | 953 253.091262817383 3481.53759765625 8.22 |
| 954 271.077209472656 13609.072265625 32.14 | 954 271.077209472656 13609.072265625 32.14 |
| 955 | 955 |
| 956 RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | 956 RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA |
| 957 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281 | 957 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281 |
| 958 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 | 958 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 |
| 959 XCMS groupid (grpid): 303 | 959 XCMS groupid (grpid): 303 |
| 960 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 960 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 961 PK$NUM_PEAK: 34 | 961 PK$NUM_PEAK: 34 |
| 962 PK$PEAK: m/z int. rel.int. | 962 PK$PEAK: m/z int. rel.int. |
| 963 100.076034545898 19949.189453125 2.17 | 963 100.076034545898 19949.189453125 2.17 |
| 964 112.087242126465 329485.15625 35.8 | 964 112.087242126465 329485.15625 35.8 |
| 965 113.071655273438 4598.30322265625 0.5 | 965 113.071655273438 4598.30322265625 0.5 |
| 993 238.117752075195 52792.4453125 5.74 | 993 238.117752075195 52792.4453125 5.74 |
| 994 254.160827636719 98623.3671875 10.71 | 994 254.160827636719 98623.3671875 10.71 |
| 995 255.14485168457 256106.625 27.82 | 995 255.14485168457 256106.625 27.82 |
| 996 272.171356201172 920466.25 100 | 996 272.171356201172 920466.25 100 |
| 997 | 997 |
| 998 RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 | 998 RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 | adduct:NA |
| 999 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531 | 999 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531 |
| 1000 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 | 1000 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 |
| 1001 XCMS groupid (grpid): 306 | 1001 XCMS groupid (grpid): 306 |
| 1002 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1002 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1003 PK$NUM_PEAK: 6 | 1003 PK$NUM_PEAK: 6 |
| 1004 PK$PEAK: m/z int. rel.int. | 1004 PK$PEAK: m/z int. rel.int. |
| 1005 101.068878173828 3083.6005859375 1.26 | 1005 101.068878173828 3083.6005859375 1.26 |
| 1006 115.086715698242 3843.61743164062 1.57 | 1006 115.086715698242 3843.61743164062 1.57 |
| 1007 157.133575439453 244224.890625 100 | 1007 157.133575439453 244224.890625 100 |
| 1008 161.092071533203 185869.75 76.11 | 1008 161.092071533203 185869.75 76.11 |
| 1009 161.105804443359 4702.1435546875 1.93 | 1009 161.105804443359 4702.1435546875 1.93 |
| 1010 185.128646850586 95068.3203125 38.93 | 1010 185.128646850586 95068.3203125 38.93 |
| 1011 | 1011 |
| 1012 RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | 1012 RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA |
| 1013 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812 | 1013 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812 |
| 1014 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976 | 1014 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976 |
| 1015 XCMS groupid (grpid): 311 | 1015 XCMS groupid (grpid): 311 |
| 1016 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1016 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1017 PK$NUM_PEAK: 23 | 1017 PK$NUM_PEAK: 23 |
| 1018 PK$PEAK: m/z int. rel.int. | 1018 PK$PEAK: m/z int. rel.int. |
| 1019 102.055404663086 72120.984375 65.76 | 1019 102.055404663086 72120.984375 65.76 |
| 1020 103.05867767334 48864.07421875 44.55 | 1020 103.05867767334 48864.07421875 44.55 |
| 1021 111.366973876953 2833.31323242188 2.58 | 1021 111.366973876953 2833.31323242188 2.58 |
| 1038 243.068954467773 3263.1953125 2.98 | 1038 243.068954467773 3263.1953125 2.98 |
| 1039 260.096435546875 13470.7333984375 12.28 | 1039 260.096435546875 13470.7333984375 12.28 |
| 1040 261.079376220703 10932.662109375 9.97 | 1040 261.079376220703 10932.662109375 9.97 |
| 1041 278.105987548828 5054.4541015625 4.61 | 1041 278.105987548828 5054.4541015625 4.61 |
| 1042 | 1042 |
| 1043 RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 | 1043 RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 | adduct:NA |
| 1044 MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766 | 1044 MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766 |
| 1045 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 | 1045 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 |
| 1046 XCMS groupid (grpid): 313 | 1046 XCMS groupid (grpid): 313 |
| 1047 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1047 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1048 PK$NUM_PEAK: 27 | 1048 PK$NUM_PEAK: 27 |
| 1049 PK$PEAK: m/z int. rel.int. | 1049 PK$PEAK: m/z int. rel.int. |
| 1050 102.055374145508 99060.15625 12.22 | 1050 102.055374145508 99060.15625 12.22 |
| 1051 104.053268432617 810346.25 100 | 1051 104.053268432617 810346.25 100 |
| 1052 105.037216186523 4860.92724609375 0.6 | 1052 105.037216186523 4860.92724609375 0.6 |
| 1073 186.126800537109 3235.509765625 0.4 | 1073 186.126800537109 3235.509765625 0.4 |
| 1074 216.06852722168 75573.1875 9.33 | 1074 216.06852722168 75573.1875 9.33 |
| 1075 262.074645996094 45437.76171875 5.61 | 1075 262.074645996094 45437.76171875 5.61 |
| 1076 279.099304199219 7316.77685546875 0.9 | 1076 279.099304199219 7316.77685546875 0.9 |
| 1077 | 1077 |
| 1078 RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2 | 1078 RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2 | adduct:NA |
| 1079 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844 | 1079 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844 |
| 1080 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 | 1080 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 |
| 1081 XCMS groupid (grpid): 315 | 1081 XCMS groupid (grpid): 315 |
| 1082 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1082 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1083 PK$NUM_PEAK: 55 | 1083 PK$NUM_PEAK: 55 |
| 1084 PK$PEAK: m/z int. rel.int. | 1084 PK$PEAK: m/z int. rel.int. |
| 1085 116.986145019531 90175.0546875 39.39 | 1085 116.986145019531 90175.0546875 39.39 |
| 1086 122.500762939453 2979.67431640625 1.3 | 1086 122.500762939453 2979.67431640625 1.3 |
| 1087 126.041282653809 2491.48876953125 1.09 | 1087 126.041282653809 2491.48876953125 1.09 |
| 1136 279.905609130859 3107.13793945312 1.36 | 1136 279.905609130859 3107.13793945312 1.36 |
| 1137 280.049163818359 13564.6298828125 5.92 | 1137 280.049163818359 13564.6298828125 5.92 |
| 1138 280.126281738281 3274.9765625 1.43 | 1138 280.126281738281 3274.9765625 1.43 |
| 1139 302.081359863281 12904.4560546875 5.64 | 1139 302.081359863281 12904.4560546875 5.64 |
| 1140 | 1140 |
| 1141 RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 | 1141 RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 | adduct:NA |
| 1142 MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469 | 1142 MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469 |
| 1143 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942 | 1143 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942 |
| 1144 XCMS groupid (grpid): 320 | 1144 XCMS groupid (grpid): 320 |
| 1145 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1145 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1146 PK$NUM_PEAK: 10 | 1146 PK$NUM_PEAK: 10 |
| 1147 PK$PEAK: m/z int. rel.int. | 1147 PK$PEAK: m/z int. rel.int. |
| 1148 103.054763793945 34028.828125 3.95 | 1148 103.054763793945 34028.828125 3.95 |
| 1149 119.951507568359 2629.16333007812 0.31 | 1149 119.951507568359 2629.16333007812 0.31 |
| 1150 120.081024169922 861520.9375 100 | 1150 120.081024169922 861520.9375 100 |
| 1154 153.720336914062 3543.21435546875 0.41 | 1154 153.720336914062 3543.21435546875 0.41 |
| 1155 189.584426879883 3025.72802734375 0.35 | 1155 189.584426879883 3025.72802734375 0.35 |
| 1156 221.813919067383 2534.84301757812 0.29 | 1156 221.813919067383 2534.84301757812 0.29 |
| 1157 267.996520996094 2868.07666015625 0.33 | 1157 267.996520996094 2868.07666015625 0.33 |
| 1158 | 1158 |
| 1159 RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | 1159 RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA |
| 1160 MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125 | 1160 MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125 |
| 1161 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 | 1161 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 |
| 1162 XCMS groupid (grpid): 329 | 1162 XCMS groupid (grpid): 329 |
| 1163 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1163 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1164 PK$NUM_PEAK: 14 | 1164 PK$NUM_PEAK: 14 |
| 1165 PK$PEAK: m/z int. rel.int. | 1165 PK$PEAK: m/z int. rel.int. |
| 1166 102.877166748047 11391.2080078125 0.29 | 1166 102.877166748047 11391.2080078125 0.29 |
| 1167 103.039733886719 70818.046875 1.77 | 1167 103.039733886719 70818.046875 1.77 |
| 1168 108.379875183105 10036.453125 0.25 | 1168 108.379875183105 10036.453125 0.25 |
| 1176 169.74462890625 11478.4873046875 0.29 | 1176 169.74462890625 11478.4873046875 0.29 |
| 1177 276.099914550781 12241.7314453125 0.31 | 1177 276.099914550781 12241.7314453125 0.31 |
| 1178 283.922821044922 10031.16015625 0.25 | 1178 283.922821044922 10031.16015625 0.25 |
| 1179 301.9716796875 10684.52734375 0.27 | 1179 301.9716796875 10684.52734375 0.27 |
| 1180 | 1180 |
| 1181 RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 | 1181 RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 | adduct:NA |
| 1182 MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672 | 1182 MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672 |
| 1183 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 | 1183 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 |
| 1184 XCMS groupid (grpid): 332 | 1184 XCMS groupid (grpid): 332 |
| 1185 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1185 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1186 PK$NUM_PEAK: 12 | 1186 PK$NUM_PEAK: 12 |
| 1187 PK$PEAK: m/z int. rel.int. | 1187 PK$PEAK: m/z int. rel.int. |
| 1188 111.116577148438 2635.97485351562 3.74 | 1188 111.116577148438 2635.97485351562 3.74 |
| 1189 113.805793762207 2529.7333984375 3.59 | 1189 113.805793762207 2529.7333984375 3.59 |
| 1190 127.086990356445 3527.62426757812 5 | 1190 127.086990356445 3527.62426757812 5 |
| 1196 230.111846923828 3778.5263671875 5.36 | 1196 230.111846923828 3778.5263671875 5.36 |
| 1197 269.040222167969 2981.3544921875 4.23 | 1197 269.040222167969 2981.3544921875 4.23 |
| 1198 287.050201416016 70541.3828125 100 | 1198 287.050201416016 70541.3828125 100 |
| 1199 304.021636962891 2973.06982421875 4.21 | 1199 304.021636962891 2973.06982421875 4.21 |
| 1200 | 1200 |
| 1201 RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 | 1201 RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 | adduct:NA |
| 1202 MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625 | 1202 MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625 |
| 1203 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 | 1203 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 |
| 1204 XCMS groupid (grpid): 346 | 1204 XCMS groupid (grpid): 346 |
| 1205 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1205 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1206 PK$NUM_PEAK: 17 | 1206 PK$NUM_PEAK: 17 |
| 1207 PK$PEAK: m/z int. rel.int. | 1207 PK$PEAK: m/z int. rel.int. |
| 1208 112.08748626709 146886.8125 0.82 | 1208 112.08748626709 146886.8125 0.82 |
| 1209 112.094039916992 21488.705078125 0.12 | 1209 112.094039916992 21488.705078125 0.12 |
| 1210 113.071746826172 19570.8203125 0.11 | 1210 113.071746826172 19570.8203125 0.11 |
| 1221 248.061279296875 26782.0078125 0.15 | 1221 248.061279296875 26782.0078125 0.15 |
| 1222 287.312866210938 15858.4033203125 0.09 | 1222 287.312866210938 15858.4033203125 0.09 |
| 1223 303.088562011719 14864.9921875 0.08 | 1223 303.088562011719 14864.9921875 0.08 |
| 1224 309.474395751953 14699.423828125 0.08 | 1224 309.474395751953 14699.423828125 0.08 |
| 1225 | 1225 |
| 1226 RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | 1226 RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | adduct:NA |
| 1227 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422 | 1227 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422 |
| 1228 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 | 1228 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 |
| 1229 XCMS groupid (grpid): 350 | 1229 XCMS groupid (grpid): 350 |
| 1230 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1230 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1231 PK$NUM_PEAK: 46 | 1231 PK$NUM_PEAK: 46 |
| 1232 PK$PEAK: m/z int. rel.int. | 1232 PK$PEAK: m/z int. rel.int. |
| 1233 100.039398193359 6943.6611328125 1.37 | 1233 100.039398193359 6943.6611328125 1.37 |
| 1234 100.112838745117 3517.724609375 0.69 | 1234 100.112838745117 3517.724609375 0.69 |
| 1235 108.044715881348 5075.48486328125 1 | 1235 108.044715881348 5075.48486328125 1 |
| 1275 230.138656616211 508058.0625 100 | 1275 230.138656616211 508058.0625 100 |
| 1276 248.149200439453 51917.765625 10.22 | 1276 248.149200439453 51917.765625 10.22 |
| 1277 258.133483886719 443114.375 87.22 | 1277 258.133483886719 443114.375 87.22 |
| 1278 276.143981933594 392024.59375 77.16 | 1278 276.143981933594 392024.59375 77.16 |
| 1279 | 1279 |
| 1280 RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2 | 1280 RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2 | adduct:NA |
| 1281 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016 | 1281 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016 |
| 1282 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203 | 1282 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203 |
| 1283 XCMS groupid (grpid): 353 | 1283 XCMS groupid (grpid): 353 |
| 1284 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1284 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1285 PK$NUM_PEAK: 12 | 1285 PK$NUM_PEAK: 12 |
| 1286 PK$PEAK: m/z int. rel.int. | 1286 PK$PEAK: m/z int. rel.int. |
| 1287 102.055358886719 142350.5625 1.73 | 1287 102.055358886719 142350.5625 1.73 |
| 1288 103.047714233398 7654.904296875 0.09 | 1288 103.047714233398 7654.904296875 0.09 |
| 1289 103.054664611816 271591.96875 3.3 | 1289 103.054664611816 271591.96875 3.3 |
| 1295 177.852951049805 5688.75244140625 0.07 | 1295 177.852951049805 5688.75244140625 0.07 |
| 1296 249.123413085938 14290.17578125 0.17 | 1296 249.123413085938 14290.17578125 0.17 |
| 1297 256.870849609375 6559.6240234375 0.08 | 1297 256.870849609375 6559.6240234375 0.08 |
| 1298 295.129028320312 57312.61328125 0.7 | 1298 295.129028320312 57312.61328125 0.7 |
| 1299 | 1299 |
| 1300 RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2 | 1300 RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2 | adduct:NA |
| 1301 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016 | 1301 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016 |
| 1302 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 | 1302 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 |
| 1303 XCMS groupid (grpid): 354 | 1303 XCMS groupid (grpid): 354 |
| 1304 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1304 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1305 PK$NUM_PEAK: 25 | 1305 PK$NUM_PEAK: 25 |
| 1306 PK$PEAK: m/z int. rel.int. | 1306 PK$PEAK: m/z int. rel.int. |
| 1307 102.501098632812 2634.53149414062 2.76 | 1307 102.501098632812 2634.53149414062 2.76 |
| 1308 104.107406616211 78233.4765625 82 | 1308 104.107406616211 78233.4765625 82 |
| 1309 104.779418945312 2619.09838867188 2.75 | 1309 104.779418945312 2619.09838867188 2.75 |
| 1328 281.074127197266 13575.4345703125 14.23 | 1328 281.074127197266 13575.4345703125 14.23 |
| 1329 298.067443847656 8395.75 8.8 | 1329 298.067443847656 8395.75 8.8 |
| 1330 298.100677490234 33910.890625 35.54 | 1330 298.100677490234 33910.890625 35.54 |
| 1331 298.133453369141 5547.06982421875 5.81 | 1331 298.133453369141 5547.06982421875 5.81 |
| 1332 | 1332 |
| 1333 RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2 | 1333 RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2 | adduct:NA |
| 1334 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719 | 1334 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719 |
| 1335 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666 | 1335 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666 |
| 1336 XCMS groupid (grpid): 369 | 1336 XCMS groupid (grpid): 369 |
| 1337 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1337 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1338 PK$NUM_PEAK: 11 | 1338 PK$NUM_PEAK: 11 |
| 1339 PK$PEAK: m/z int. rel.int. | 1339 PK$PEAK: m/z int. rel.int. |
| 1340 111.537490844727 2589.2255859375 0.65 | 1340 111.537490844727 2589.2255859375 0.65 |
| 1341 116.070930480957 399363.4375 100 | 1341 116.070930480957 399363.4375 100 |
| 1342 120.955596923828 2879.787109375 0.72 | 1342 120.955596923828 2879.787109375 0.72 |
| 1347 185.092102050781 5634.4248046875 1.41 | 1347 185.092102050781 5634.4248046875 1.41 |
| 1348 187.108093261719 27319.478515625 6.84 | 1348 187.108093261719 27319.478515625 6.84 |
| 1349 203.102722167969 98053.7265625 24.55 | 1349 203.102722167969 98053.7265625 24.55 |
| 1350 213.085845947266 4722.02392578125 1.18 | 1350 213.085845947266 4722.02392578125 1.18 |
| 1351 | 1351 |
| 1352 RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 | 1352 RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 | adduct:NA |
| 1353 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688 | 1353 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688 |
| 1354 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 | 1354 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 |
| 1355 XCMS groupid (grpid): 373 | 1355 XCMS groupid (grpid): 373 |
| 1356 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1356 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1357 PK$NUM_PEAK: 41 | 1357 PK$NUM_PEAK: 41 |
| 1358 PK$PEAK: m/z int. rel.int. | 1358 PK$PEAK: m/z int. rel.int. |
| 1359 101.071395874023 18300.72265625 14.83 | 1359 101.071395874023 18300.72265625 14.83 |
| 1360 110.023971557617 88799.8046875 71.98 | 1360 110.023971557617 88799.8046875 71.98 |
| 1361 110.071678161621 4078.85327148438 3.31 | 1361 110.071678161621 4078.85327148438 3.31 |
| 1396 228.13493347168 14781.4248046875 11.98 | 1396 228.13493347168 14781.4248046875 11.98 |
| 1397 258.145233154297 13773.197265625 11.16 | 1397 258.145233154297 13773.197265625 11.16 |
| 1398 261.076416015625 4368.72607421875 3.54 | 1398 261.076416015625 4368.72607421875 3.54 |
| 1399 285.155242919922 5692.4150390625 4.61 | 1399 285.155242919922 5692.4150390625 4.61 |
| 1400 | 1400 |
| 1401 RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1 | 1401 RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1 | adduct:NA |
| 1402 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016 | 1402 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016 |
| 1403 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 | 1403 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 |
| 1404 XCMS groupid (grpid): 379 | 1404 XCMS groupid (grpid): 379 |
| 1405 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1405 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1406 PK$NUM_PEAK: 27 | 1406 PK$NUM_PEAK: 27 |
| 1407 PK$PEAK: m/z int. rel.int. | 1407 PK$PEAK: m/z int. rel.int. |
| 1408 102.055488586426 3576.6201171875 2.29 | 1408 102.055488586426 3576.6201171875 2.29 |
| 1409 106.050354003906 46062.7578125 29.46 | 1409 106.050354003906 46062.7578125 29.46 |
| 1410 114.09162902832 24265.951171875 15.52 | 1410 114.09162902832 24265.951171875 15.52 |
| 1431 255.378860473633 3034.83129882812 1.94 | 1431 255.378860473633 3034.83129882812 1.94 |
| 1432 276.966583251953 3468.1474609375 2.22 | 1432 276.966583251953 3468.1474609375 2.22 |
| 1433 304.058044433594 3342.54663085938 2.14 | 1433 304.058044433594 3342.54663085938 2.14 |
| 1434 304.39501953125 3399.11840820312 2.17 | 1434 304.39501953125 3399.11840820312 2.17 |
| 1435 | 1435 |
| 1436 RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1 | 1436 RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1 | adduct:NA |
| 1437 MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266 | 1437 MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266 |
| 1438 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 | 1438 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 |
| 1439 XCMS groupid (grpid): 381 | 1439 XCMS groupid (grpid): 381 |
| 1440 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1440 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1441 PK$NUM_PEAK: 9 | 1441 PK$NUM_PEAK: 9 |
| 1442 PK$PEAK: m/z int. rel.int. | 1442 PK$PEAK: m/z int. rel.int. |
| 1443 133.049545288086 5159.76806640625 0.38 | 1443 133.049545288086 5159.76806640625 0.38 |
| 1444 155.031463623047 6253.12939453125 0.46 | 1444 155.031463623047 6253.12939453125 0.46 |
| 1445 156.391296386719 3223.2578125 0.24 | 1445 156.391296386719 3223.2578125 0.24 |
| 1448 193.032424926758 3446.2578125 0.25 | 1448 193.032424926758 3446.2578125 0.25 |
| 1449 193.298492431641 2871.95751953125 0.21 | 1449 193.298492431641 2871.95751953125 0.21 |
| 1450 216.04899597168 22096.67578125 1.62 | 1450 216.04899597168 22096.67578125 1.62 |
| 1451 307.064575195312 124718.9375 9.15 | 1451 307.064575195312 124718.9375 9.15 |
| 1452 | 1452 |
| 1453 RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1 | 1453 RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1 | adduct:NA |
| 1454 MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094 | 1454 MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094 |
| 1455 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 | 1455 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 |
| 1456 XCMS groupid (grpid): 390 | 1456 XCMS groupid (grpid): 390 |
| 1457 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1457 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1458 PK$NUM_PEAK: 30 | 1458 PK$NUM_PEAK: 30 |
| 1459 PK$PEAK: m/z int. rel.int. | 1459 PK$PEAK: m/z int. rel.int. |
| 1460 101.071449279785 48478.1953125 3.65 | 1460 101.071449279785 48478.1953125 3.65 |
| 1461 102.055252075195 7670.65087890625 0.58 | 1461 102.055252075195 7670.65087890625 0.58 |
| 1462 107.049453735352 45553.19921875 3.43 | 1462 107.049453735352 45553.19921875 3.43 |
| 1486 276.086181640625 35498.7421875 2.67 | 1486 276.086181640625 35498.7421875 2.67 |
| 1487 293.112335205078 16164.1708984375 1.22 | 1487 293.112335205078 16164.1708984375 1.22 |
| 1488 310.14013671875 39121.29296875 2.95 | 1488 310.14013671875 39121.29296875 2.95 |
| 1489 310.173400878906 6785.9521484375 0.51 | 1489 310.173400878906 6785.9521484375 0.51 |
| 1490 | 1490 |
| 1491 RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | 1491 RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA |
| 1492 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469 | 1492 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469 |
| 1493 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 | 1493 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 |
| 1494 XCMS groupid (grpid): 391 | 1494 XCMS groupid (grpid): 391 |
| 1495 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1495 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1496 PK$NUM_PEAK: 32 | 1496 PK$NUM_PEAK: 32 |
| 1497 PK$PEAK: m/z int. rel.int. | 1497 PK$PEAK: m/z int. rel.int. |
| 1498 102.055267333984 25959.181640625 1.56 | 1498 102.055267333984 25959.181640625 1.56 |
| 1499 103.05436706543 7600.23388671875 0.46 | 1499 103.05436706543 7600.23388671875 0.46 |
| 1500 107.049491882324 6836.66650390625 0.41 | 1500 107.049491882324 6836.66650390625 0.41 |
| 1526 275.164428710938 4258.0537109375 0.26 | 1526 275.164428710938 4258.0537109375 0.26 |
| 1527 290.621398925781 4374.6171875 0.26 | 1527 290.621398925781 4374.6171875 0.26 |
| 1528 294.096374511719 93190.0859375 5.62 | 1528 294.096374511719 93190.0859375 5.62 |
| 1529 311.131652832031 58676.25390625 3.54 | 1529 311.131652832031 58676.25390625 3.54 |
| 1530 | 1530 |
| 1531 RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 | 1531 RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 | adduct:NA |
| 1532 MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172 | 1532 MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172 |
| 1533 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 | 1533 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 |
| 1534 XCMS groupid (grpid): 397 | 1534 XCMS groupid (grpid): 397 |
| 1535 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1535 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1536 PK$NUM_PEAK: 11 | 1536 PK$NUM_PEAK: 11 |
| 1537 PK$PEAK: m/z int. rel.int. | 1537 PK$PEAK: m/z int. rel.int. |
| 1538 101.525428771973 4244.95068359375 26.63 | 1538 101.525428771973 4244.95068359375 26.63 |
| 1539 119.048828125 4152.005859375 26.04 | 1539 119.048828125 4152.005859375 26.04 |
| 1540 123.043998718262 4032.08984375 25.29 | 1540 123.043998718262 4032.08984375 25.29 |
| 1545 165.054809570312 15942.01171875 100 | 1545 165.054809570312 15942.01171875 100 |
| 1546 285.324310302734 4988.541015625 31.29 | 1546 285.324310302734 4988.541015625 31.29 |
| 1547 313.157501220703 6084.83349609375 38.17 | 1547 313.157501220703 6084.83349609375 38.17 |
| 1548 329.386474609375 3902.72241210938 24.48 | 1548 329.386474609375 3902.72241210938 24.48 |
| 1549 | 1549 |
| 1550 RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 | 1550 RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 | adduct:NA |
| 1551 MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266 | 1551 MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266 |
| 1552 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 | 1552 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 |
| 1553 XCMS groupid (grpid): 407 | 1553 XCMS groupid (grpid): 407 |
| 1554 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1554 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1555 PK$NUM_PEAK: 38 | 1555 PK$NUM_PEAK: 38 |
| 1556 PK$PEAK: m/z int. rel.int. | 1556 PK$PEAK: m/z int. rel.int. |
| 1557 100.000617980957 2764.93823242188 1.39 | 1557 100.000617980957 2764.93823242188 1.39 |
| 1558 101.071342468262 52776.33203125 26.46 | 1558 101.071342468262 52776.33203125 26.46 |
| 1559 110.060340881348 24591.759765625 12.33 | 1559 110.060340881348 24591.759765625 12.33 |
| 1591 210.124572753906 14695.6591796875 7.37 | 1591 210.124572753906 14695.6591796875 7.37 |
| 1592 225.123199462891 4797.7587890625 2.41 | 1592 225.123199462891 4797.7587890625 2.41 |
| 1593 245.35807800293 3679.95971679688 1.84 | 1593 245.35807800293 3679.95971679688 1.84 |
| 1594 299.171508789062 68947.8515625 34.56 | 1594 299.171508789062 68947.8515625 34.56 |
| 1595 | 1595 |
| 1596 RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 | 1596 RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 | adduct:NA |
| 1597 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594 | 1597 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594 |
| 1598 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 | 1598 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 |
| 1599 XCMS groupid (grpid): 415 | 1599 XCMS groupid (grpid): 415 |
| 1600 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1600 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1601 PK$NUM_PEAK: 30 | 1601 PK$NUM_PEAK: 30 |
| 1602 PK$PEAK: m/z int. rel.int. | 1602 PK$PEAK: m/z int. rel.int. |
| 1603 101.071365356445 281855.375 20.7 | 1603 101.071365356445 281855.375 20.7 |
| 1604 101.206703186035 3570.3681640625 0.26 | 1604 101.206703186035 3570.3681640625 0.26 |
| 1605 102.055252075195 27374.044921875 2.01 | 1605 102.055252075195 27374.044921875 2.01 |
| 1629 221.113983154297 5093.689453125 0.37 | 1629 221.113983154297 5093.689453125 0.37 |
| 1630 241.118682861328 6213.60546875 0.46 | 1630 241.118682861328 6213.60546875 0.46 |
| 1631 259.129089355469 6648.86767578125 0.49 | 1631 259.129089355469 6648.86767578125 0.49 |
| 1632 302.170257568359 15380.2099609375 1.13 | 1632 302.170257568359 15380.2099609375 1.13 |
| 1633 | 1633 |
| 1634 RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 | 1634 RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 | adduct:NA |
| 1635 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703 | 1635 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703 |
| 1636 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 | 1636 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 |
| 1637 XCMS groupid (grpid): 423 | 1637 XCMS groupid (grpid): 423 |
| 1638 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1638 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1639 PK$NUM_PEAK: 4 | 1639 PK$NUM_PEAK: 4 |
| 1640 PK$PEAK: m/z int. rel.int. | 1640 PK$PEAK: m/z int. rel.int. |
| 1641 129.365707397461 3141.83325195312 52.63 | 1641 129.365707397461 3141.83325195312 52.63 |
| 1642 155.72932434082 2785.9228515625 46.67 | 1642 155.72932434082 2785.9228515625 46.67 |
| 1643 190.997634887695 3309.103515625 55.44 | 1643 190.997634887695 3309.103515625 55.44 |
| 1644 323.039398193359 5969.2158203125 100 | 1644 323.039398193359 5969.2158203125 100 |
| 1645 | 1645 |
| 1646 RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 | 1646 RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 | adduct:NA |
| 1647 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453 | 1647 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453 |
| 1648 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 | 1648 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 |
| 1649 XCMS groupid (grpid): 429 | 1649 XCMS groupid (grpid): 429 |
| 1650 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1650 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1651 PK$NUM_PEAK: 8 | 1651 PK$NUM_PEAK: 8 |
| 1652 PK$PEAK: m/z int. rel.int. | 1652 PK$PEAK: m/z int. rel.int. |
| 1653 110.071594238281 18136.025390625 100 | 1653 110.071594238281 18136.025390625 100 |
| 1654 111.771446228027 2785.8037109375 15.36 | 1654 111.771446228027 2785.8037109375 15.36 |
| 1655 117.990272521973 2784.25244140625 15.35 | 1655 117.990272521973 2784.25244140625 15.35 |
| 1657 165.825180053711 2898.11499023438 15.98 | 1657 165.825180053711 2898.11499023438 15.98 |
| 1658 202.852157592773 3820.03295898438 21.06 | 1658 202.852157592773 3820.03295898438 21.06 |
| 1659 255.132080078125 4374.06005859375 24.12 | 1659 255.132080078125 4374.06005859375 24.12 |
| 1660 309.125244140625 6484.82861328125 35.76 | 1660 309.125244140625 6484.82861328125 35.76 |
| 1661 | 1661 |
| 1662 RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2 | 1662 RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2 | adduct:NA |
| 1663 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906 | 1663 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906 |
| 1664 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648 | 1664 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648 |
| 1665 XCMS groupid (grpid): 443 | 1665 XCMS groupid (grpid): 443 |
| 1666 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1666 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1667 PK$NUM_PEAK: 21 | 1667 PK$NUM_PEAK: 21 |
| 1668 PK$PEAK: m/z int. rel.int. | 1668 PK$PEAK: m/z int. rel.int. |
| 1669 102.055389404297 43917.640625 27.43 | 1669 102.055389404297 43917.640625 27.43 |
| 1670 116.071266174316 3441.60864257812 2.15 | 1670 116.071266174316 3441.60864257812 2.15 |
| 1671 120.066108703613 6721.34130859375 4.2 | 1671 120.066108703613 6721.34130859375 4.2 |
| 1686 227.102386474609 3936.34204101562 2.46 | 1686 227.102386474609 3936.34204101562 2.46 |
| 1687 233.113830566406 20265.533203125 12.66 | 1687 233.113830566406 20265.533203125 12.66 |
| 1688 298.115844726562 3825.31762695312 2.39 | 1688 298.115844726562 3825.31762695312 2.39 |
| 1689 332.199829101562 3429.04418945312 2.14 | 1689 332.199829101562 3429.04418945312 2.14 |
| 1690 | 1690 |
| 1691 RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | 1691 RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA |
| 1692 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562 | 1692 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562 |
| 1693 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 | 1693 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 |
| 1694 XCMS groupid (grpid): 450 | 1694 XCMS groupid (grpid): 450 |
| 1695 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1695 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1696 PK$NUM_PEAK: 30 | 1696 PK$NUM_PEAK: 30 |
| 1697 PK$PEAK: m/z int. rel.int. | 1697 PK$PEAK: m/z int. rel.int. |
| 1698 102.055374145508 34924.125 6.12 | 1698 102.055374145508 34924.125 6.12 |
| 1699 115.054656982422 6235.50390625 1.09 | 1699 115.054656982422 6235.50390625 1.09 |
| 1700 117.057525634766 7535.74072265625 1.32 | 1700 117.057525634766 7535.74072265625 1.32 |
| 1724 299.102294921875 15727.2548828125 2.75 | 1724 299.102294921875 15727.2548828125 2.75 |
| 1725 317.113159179688 89027.9609375 15.59 | 1725 317.113159179688 89027.9609375 15.59 |
| 1726 326.211242675781 3113.96240234375 0.55 | 1726 326.211242675781 3113.96240234375 0.55 |
| 1727 347.064605712891 3606.46557617188 0.63 | 1727 347.064605712891 3606.46557617188 0.63 |
| 1728 | 1728 |
| 1729 RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1 | 1729 RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1 | adduct:NA |
| 1730 MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812 | 1730 MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812 |
| 1731 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 | 1731 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 |
| 1732 XCMS groupid (grpid): 451 | 1732 XCMS groupid (grpid): 451 |
| 1733 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1733 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1734 PK$NUM_PEAK: 23 | 1734 PK$NUM_PEAK: 23 |
| 1735 PK$PEAK: m/z int. rel.int. | 1735 PK$PEAK: m/z int. rel.int. |
| 1736 109.028854370117 77211.3671875 100 | 1736 109.028854370117 77211.3671875 100 |
| 1737 112.417579650879 2861.51879882812 3.71 | 1737 112.417579650879 2861.51879882812 3.71 |
| 1738 116.994819641113 14928.2919921875 19.33 | 1738 116.994819641113 14928.2919921875 19.33 |
| 1755 273.154998779297 3246.16064453125 4.2 | 1755 273.154998779297 3246.16064453125 4.2 |
| 1756 276.924835205078 5296.65771484375 6.86 | 1756 276.924835205078 5296.65771484375 6.86 |
| 1757 316.950531005859 7445.36279296875 9.64 | 1757 316.950531005859 7445.36279296875 9.64 |
| 1758 335.071899414062 3603.01391601562 4.67 | 1758 335.071899414062 3603.01391601562 4.67 |
| 1759 | 1759 |
| 1760 RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | 1760 RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA |
| 1761 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562 | 1761 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562 |
| 1762 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 | 1762 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 |
| 1763 XCMS groupid (grpid): 479 | 1763 XCMS groupid (grpid): 479 |
| 1764 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1764 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1765 PK$NUM_PEAK: 51 | 1765 PK$NUM_PEAK: 51 |
| 1766 PK$PEAK: m/z int. rel.int. | 1766 PK$PEAK: m/z int. rel.int. |
| 1767 101.071464538574 86710.421875 15.64 | 1767 101.071464538574 86710.421875 15.64 |
| 1768 102.055419921875 16750.51171875 3.02 | 1768 102.055419921875 16750.51171875 3.02 |
| 1769 106.050262451172 326808.28125 58.94 | 1769 106.050262451172 326808.28125 58.94 |
| 1814 311.170501708984 15094.2666015625 2.72 | 1814 311.170501708984 15094.2666015625 2.72 |
| 1815 312.156188964844 22827.654296875 4.12 | 1815 312.156188964844 22827.654296875 4.12 |
| 1816 329.181121826172 67683.03125 12.21 | 1816 329.181121826172 67683.03125 12.21 |
| 1817 330.1669921875 13961.8564453125 2.52 | 1817 330.1669921875 13961.8564453125 2.52 |
| 1818 | 1818 |
| 1819 RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | 1819 RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA |
| 1820 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781 | 1820 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781 |
| 1821 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 | 1821 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 |
| 1822 XCMS groupid (grpid): 488 | 1822 XCMS groupid (grpid): 488 |
| 1823 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1823 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1824 PK$NUM_PEAK: 36 | 1824 PK$NUM_PEAK: 36 |
| 1825 PK$PEAK: m/z int. rel.int. | 1825 PK$PEAK: m/z int. rel.int. |
| 1826 102.055854797363 3649.76806640625 0.58 | 1826 102.055854797363 3649.76806640625 0.58 |
| 1827 105.000877380371 21843.5390625 3.46 | 1827 105.000877380371 21843.5390625 3.46 |
| 1828 105.978240966797 16929.64453125 2.68 | 1828 105.978240966797 16929.64453125 2.68 |
| 1858 265.029479980469 3436.65844726562 0.54 | 1858 265.029479980469 3436.65844726562 0.54 |
| 1859 289.030517578125 27543.3359375 4.37 | 1859 289.030517578125 27543.3359375 4.37 |
| 1860 335.035797119141 7070.41162109375 1.12 | 1860 335.035797119141 7070.41162109375 1.12 |
| 1861 352.061828613281 13867.8984375 2.2 | 1861 352.061828613281 13867.8984375 2.2 |
| 1862 | 1862 |
| 1863 RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2 | 1863 RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2 | adduct:NA |
| 1864 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312 | 1864 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312 |
| 1865 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 | 1865 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 |
| 1866 XCMS groupid (grpid): 513 | 1866 XCMS groupid (grpid): 513 |
| 1867 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1867 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1868 PK$NUM_PEAK: 85 | 1868 PK$NUM_PEAK: 85 |
| 1869 PK$PEAK: m/z int. rel.int. | 1869 PK$PEAK: m/z int. rel.int. |
| 1870 100.039588928223 12111.5087890625 4.67 | 1870 100.039588928223 12111.5087890625 4.67 |
| 1871 107.049629211426 4299.3486328125 1.66 | 1871 107.049629211426 4299.3486328125 1.66 |
| 1872 110.023170471191 3329.40161132812 1.28 | 1872 110.023170471191 3329.40161132812 1.28 |
| 1951 327.087799072266 5716.10888671875 2.2 | 1951 327.087799072266 5716.10888671875 2.2 |
| 1952 343.513671875 4175.29833984375 1.61 | 1952 343.513671875 4175.29833984375 1.61 |
| 1953 344.113220214844 18831.517578125 7.26 | 1953 344.113220214844 18831.517578125 7.26 |
| 1954 361.139190673828 34313.515625 13.22 | 1954 361.139190673828 34313.515625 13.22 |
| 1955 | 1955 |
| 1956 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | 1956 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA |
| 1957 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312 | 1957 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312 |
| 1958 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 | 1958 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 |
| 1959 XCMS groupid (grpid): 515 | 1959 XCMS groupid (grpid): 515 |
| 1960 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1960 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1961 PK$NUM_PEAK: 22 | 1961 PK$NUM_PEAK: 22 |
| 1962 PK$PEAK: m/z int. rel.int. | 1962 PK$PEAK: m/z int. rel.int. |
| 1963 101.071388244629 21639.20703125 9.06 | 1963 101.071388244629 21639.20703125 9.06 |
| 1964 102.055397033691 133039.03125 55.68 | 1964 102.055397033691 133039.03125 55.68 |
| 1965 116.071235656738 6828.22705078125 2.86 | 1965 116.071235656738 6828.22705078125 2.86 |
| 1981 231.143371582031 3239.9208984375 1.36 | 1981 231.143371582031 3239.9208984375 1.36 |
| 1982 242.328903198242 3181.13891601562 1.33 | 1982 242.328903198242 3181.13891601562 1.33 |
| 1983 243.133941650391 51009.54296875 21.35 | 1983 243.133941650391 51009.54296875 21.35 |
| 1984 249.107604980469 10863.931640625 4.55 | 1984 249.107604980469 10863.931640625 4.55 |
| 1985 | 1985 |
| 1986 RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 | 1986 RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 | adduct:NA |
| 1987 MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734 | 1987 MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734 |
| 1988 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 | 1988 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 |
| 1989 XCMS groupid (grpid): 518 | 1989 XCMS groupid (grpid): 518 |
| 1990 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 1990 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 1991 PK$NUM_PEAK: 16 | 1991 PK$NUM_PEAK: 16 |
| 1992 PK$PEAK: m/z int. rel.int. | 1992 PK$PEAK: m/z int. rel.int. |
| 1993 100.313407897949 6955.587890625 2.46 | 1993 100.313407897949 6955.587890625 2.46 |
| 1994 103.620452880859 5906.43359375 2.09 | 1994 103.620452880859 5906.43359375 2.09 |
| 1995 119.049507141113 64195.64453125 22.75 | 1995 119.049507141113 64195.64453125 22.75 |
| 2005 216.112915039062 12873.7197265625 4.56 | 2005 216.112915039062 12873.7197265625 4.56 |
| 2006 216.143112182617 8893.7724609375 3.15 | 2006 216.143112182617 8893.7724609375 3.15 |
| 2007 351.907806396484 7833.08203125 2.78 | 2007 351.907806396484 7833.08203125 2.78 |
| 2008 362.615264892578 7317.9599609375 2.59 | 2008 362.615264892578 7317.9599609375 2.59 |
| 2009 | 2009 |
| 2010 RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2 | 2010 RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2 | adduct:NA |
| 2011 MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609 | 2011 MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609 |
| 2012 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 | 2012 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 |
| 2013 XCMS groupid (grpid): 537 | 2013 XCMS groupid (grpid): 537 |
| 2014 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2014 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2015 PK$NUM_PEAK: 5 | 2015 PK$NUM_PEAK: 5 |
| 2016 PK$PEAK: m/z int. rel.int. | 2016 PK$PEAK: m/z int. rel.int. |
| 2017 113.532424926758 3462.68896484375 100 | 2017 113.532424926758 3462.68896484375 100 |
| 2018 117.139762878418 3111.56518554688 89.86 | 2018 117.139762878418 3111.56518554688 89.86 |
| 2019 141.411041259766 2775.10424804688 80.14 | 2019 141.411041259766 2775.10424804688 80.14 |
| 2020 159.579620361328 2853.40112304688 82.4 | 2020 159.579620361328 2853.40112304688 82.4 |
| 2021 165.934677124023 2729.99926757812 78.84 | 2021 165.934677124023 2729.99926757812 78.84 |
| 2022 | 2022 |
| 2023 RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 | 2023 RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 | adduct:NA |
| 2024 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594 | 2024 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594 |
| 2025 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 | 2025 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 |
| 2026 XCMS groupid (grpid): 551 | 2026 XCMS groupid (grpid): 551 |
| 2027 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2027 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2028 PK$NUM_PEAK: 50 | 2028 PK$NUM_PEAK: 50 |
| 2029 PK$PEAK: m/z int. rel.int. | 2029 PK$PEAK: m/z int. rel.int. |
| 2030 100.076095581055 4223.64794921875 4.36 | 2030 100.076095581055 4223.64794921875 4.36 |
| 2031 101.071472167969 21753.130859375 22.46 | 2031 101.071472167969 21753.130859375 22.46 |
| 2032 102.05534362793 50440.78515625 52.09 | 2032 102.05534362793 50440.78515625 52.09 |
| 2076 262.103668212891 46524.4375 48.04 | 2076 262.103668212891 46524.4375 48.04 |
| 2077 272.436157226562 3337.22216796875 3.45 | 2077 272.436157226562 3337.22216796875 3.45 |
| 2078 370.075561523438 3940.17626953125 4.07 | 2078 370.075561523438 3940.17626953125 4.07 |
| 2079 375.224273681641 4388.0234375 4.53 | 2079 375.224273681641 4388.0234375 4.53 |
| 2080 | 2080 |
| 2081 RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1 | 2081 RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1 | adduct:NA |
| 2082 MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625 | 2082 MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625 |
| 2083 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 | 2083 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 |
| 2084 XCMS groupid (grpid): 596 | 2084 XCMS groupid (grpid): 596 |
| 2085 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2085 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2086 PK$NUM_PEAK: 17 | 2086 PK$NUM_PEAK: 17 |
| 2087 PK$PEAK: m/z int. rel.int. | 2087 PK$PEAK: m/z int. rel.int. |
| 2088 102.766708374023 3929.609375 7.41 | 2088 102.766708374023 3929.609375 7.41 |
| 2089 117.806762695312 3366.19604492188 6.35 | 2089 117.806762695312 3366.19604492188 6.35 |
| 2090 118.686012268066 3622.3388671875 6.83 | 2090 118.686012268066 3622.3388671875 6.83 |
| 2101 213.08674621582 5382.7021484375 10.15 | 2101 213.08674621582 5382.7021484375 10.15 |
| 2102 279.134704589844 22566.8359375 42.54 | 2102 279.134704589844 22566.8359375 42.54 |
| 2103 317.111999511719 7535.61669921875 14.21 | 2103 317.111999511719 7535.61669921875 14.21 |
| 2104 359.123138427734 5193.3125 9.79 | 2104 359.123138427734 5193.3125 9.79 |
| 2105 | 2105 |
| 2106 RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | 2106 RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA |
| 2107 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375 | 2107 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375 |
| 2108 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 | 2108 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 |
| 2109 XCMS groupid (grpid): 612 | 2109 XCMS groupid (grpid): 612 |
| 2110 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2110 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2111 PK$NUM_PEAK: 21 | 2111 PK$NUM_PEAK: 21 |
| 2112 PK$PEAK: m/z int. rel.int. | 2112 PK$PEAK: m/z int. rel.int. |
| 2113 116.995132446289 136892.984375 1.66 | 2113 116.995132446289 136892.984375 1.66 |
| 2114 124.999984741211 42946.36328125 0.52 | 2114 124.999984741211 42946.36328125 0.52 |
| 2115 136.999877929688 238328.71875 2.89 | 2115 136.999877929688 238328.71875 2.89 |
| 2130 291.002990722656 192032.71875 2.33 | 2130 291.002990722656 192032.71875 2.33 |
| 2131 309.012908935547 35465.66796875 0.43 | 2131 309.012908935547 35465.66796875 0.43 |
| 2132 311.400085449219 10430.2568359375 0.13 | 2132 311.400085449219 10430.2568359375 0.13 |
| 2133 376.881713867188 8704.376953125 0.11 | 2133 376.881713867188 8704.376953125 0.11 |
| 2134 | 2134 |
| 2135 RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2 | 2135 RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2 | adduct:NA |
| 2136 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125 | 2136 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125 |
| 2137 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 | 2137 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 |
| 2138 XCMS groupid (grpid): 618 | 2138 XCMS groupid (grpid): 618 |
| 2139 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2139 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2140 PK$NUM_PEAK: 6 | 2140 PK$NUM_PEAK: 6 |
| 2141 PK$PEAK: m/z int. rel.int. | 2141 PK$PEAK: m/z int. rel.int. |
| 2142 136.061737060547 186923.140625 67.72 | 2142 136.061737060547 186923.140625 67.72 |
| 2143 137.045791625977 276035.78125 100 | 2143 137.045791625977 276035.78125 100 |
| 2144 149.350723266602 2960.25122070312 1.07 | 2144 149.350723266602 2960.25122070312 1.07 |
| 2145 155.559341430664 3138.55590820312 1.14 | 2145 155.559341430664 3138.55590820312 1.14 |
| 2146 207.745498657227 2866.4462890625 1.04 | 2146 207.745498657227 2866.4462890625 1.04 |
| 2147 305.455352783203 3670.34033203125 1.33 | 2147 305.455352783203 3670.34033203125 1.33 |
| 2148 | 2148 |
| 2149 RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2 | 2149 RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2 | adduct:NA |
| 2150 MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625 | 2150 MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625 |
| 2151 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 | 2151 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 |
| 2152 XCMS groupid (grpid): 625 | 2152 XCMS groupid (grpid): 625 |
| 2153 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2153 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2154 PK$NUM_PEAK: 31 | 2154 PK$NUM_PEAK: 31 |
| 2155 PK$PEAK: m/z int. rel.int. | 2155 PK$PEAK: m/z int. rel.int. |
| 2156 102.055419921875 29241.109375 5.9 | 2156 102.055419921875 29241.109375 5.9 |
| 2157 104.053215026855 36839.7578125 7.44 | 2157 104.053215026855 36839.7578125 7.44 |
| 2158 109.02864074707 18452.52734375 3.72 | 2158 109.02864074707 18452.52734375 3.72 |
| 2183 276.108459472656 36373.86328125 7.34 | 2183 276.108459472656 36373.86328125 7.34 |
| 2184 293.534423828125 3759.82836914062 0.76 | 2184 293.534423828125 3759.82836914062 0.76 |
| 2185 302.942840576172 3783.8955078125 0.76 | 2185 302.942840576172 3783.8955078125 0.76 |
| 2186 344.885498046875 3337.09936523438 0.67 | 2186 344.885498046875 3337.09936523438 0.67 |
| 2187 | 2187 |
| 2188 RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1 | 2188 RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1 | adduct:NA |
| 2189 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375 | 2189 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375 |
| 2190 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 | 2190 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 |
| 2191 XCMS groupid (grpid): 641 | 2191 XCMS groupid (grpid): 641 |
| 2192 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2192 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2193 PK$NUM_PEAK: 11 | 2193 PK$NUM_PEAK: 11 |
| 2194 PK$PEAK: m/z int. rel.int. | 2194 PK$PEAK: m/z int. rel.int. |
| 2195 101.072120666504 3460.662109375 2.89 | 2195 101.072120666504 3460.662109375 2.89 |
| 2196 130.050003051758 23700.412109375 19.76 | 2196 130.050003051758 23700.412109375 19.76 |
| 2197 143.118316650391 6467.0634765625 5.39 | 2197 143.118316650391 6467.0634765625 5.39 |
| 2202 227.102462768555 13762.5078125 11.47 | 2202 227.102462768555 13762.5078125 11.47 |
| 2203 244.129257202148 119940.1875 100 | 2203 244.129257202148 119940.1875 100 |
| 2204 291.886047363281 3740.046875 3.12 | 2204 291.886047363281 3740.046875 3.12 |
| 2205 299.767974853516 4064.77465820312 3.39 | 2205 299.767974853516 4064.77465820312 3.39 |
| 2206 | 2206 |
| 2207 RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 | 2207 RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 | adduct:NA |
| 2208 MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641 | 2208 MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641 |
| 2209 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 | 2209 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 |
| 2210 XCMS groupid (grpid): 651 | 2210 XCMS groupid (grpid): 651 |
| 2211 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2211 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2212 PK$NUM_PEAK: 50 | 2212 PK$NUM_PEAK: 50 |
| 2213 PK$PEAK: m/z int. rel.int. | 2213 PK$PEAK: m/z int. rel.int. |
| 2214 101.071632385254 21183.01171875 8.79 | 2214 101.071632385254 21183.01171875 8.79 |
| 2215 110.024345397949 4356.50732421875 1.81 | 2215 110.024345397949 4356.50732421875 1.81 |
| 2216 115.050491333008 95092.8828125 39.44 | 2216 115.050491333008 95092.8828125 39.44 |
| 2260 325.152770996094 6104.4619140625 2.53 | 2260 325.152770996094 6104.4619140625 2.53 |
| 2261 342.175933837891 6313.189453125 2.62 | 2261 342.175933837891 6313.189453125 2.62 |
| 2262 372.336669921875 3619.55493164062 1.5 | 2262 372.336669921875 3619.55493164062 1.5 |
| 2263 382.172210693359 4940.5458984375 2.05 | 2263 382.172210693359 4940.5458984375 2.05 |
| 2264 | 2264 |
| 2265 RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 | 2265 RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 | adduct:NA |
| 2266 MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375 | 2266 MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375 |
| 2267 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 | 2267 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 |
| 2268 XCMS groupid (grpid): 661 | 2268 XCMS groupid (grpid): 661 |
| 2269 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2269 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2270 PK$NUM_PEAK: 11 | 2270 PK$NUM_PEAK: 11 |
| 2271 PK$PEAK: m/z int. rel.int. | 2271 PK$PEAK: m/z int. rel.int. |
| 2272 102.055618286133 3558.69995117188 20.47 | 2272 102.055618286133 3558.69995117188 20.47 |
| 2273 120.081420898438 3910.62768554688 22.49 | 2273 120.081420898438 3910.62768554688 22.49 |
| 2274 132.10188293457 4685.72998046875 26.95 | 2274 132.10188293457 4685.72998046875 26.95 |
| 2279 241.255187988281 3994.02172851562 22.97 | 2279 241.255187988281 3994.02172851562 22.97 |
| 2280 243.135986328125 4222.09765625 24.28 | 2280 243.135986328125 4222.09765625 24.28 |
| 2281 339.154357910156 17388.83984375 100 | 2281 339.154357910156 17388.83984375 100 |
| 2282 387.176788330078 4423.681640625 25.44 | 2282 387.176788330078 4423.681640625 25.44 |
| 2283 | 2283 |
| 2284 RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 | 2284 RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 | adduct:NA |
| 2285 MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703 | 2285 MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703 |
| 2286 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 | 2286 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 |
| 2287 XCMS groupid (grpid): 664 | 2287 XCMS groupid (grpid): 664 |
| 2288 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2288 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2289 PK$NUM_PEAK: 25 | 2289 PK$NUM_PEAK: 25 |
| 2290 PK$PEAK: m/z int. rel.int. | 2290 PK$PEAK: m/z int. rel.int. |
| 2291 101.071411132812 46732.83203125 5.16 | 2291 101.071411132812 46732.83203125 5.16 |
| 2292 102.055374145508 88983.625 9.83 | 2292 102.055374145508 88983.625 9.83 |
| 2293 103.054443359375 24983.80859375 2.76 | 2293 103.054443359375 24983.80859375 2.76 |
| 2312 258.108184814453 74684.1171875 8.25 | 2312 258.108184814453 74684.1171875 8.25 |
| 2313 276.116180419922 4201.1201171875 0.46 | 2313 276.116180419922 4201.1201171875 0.46 |
| 2314 277.118377685547 22414.9140625 2.48 | 2314 277.118377685547 22414.9140625 2.48 |
| 2315 410.809265136719 3803.65478515625 0.42 | 2315 410.809265136719 3803.65478515625 0.42 |
| 2316 | 2316 |
| 2317 RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 | 2317 RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 | adduct:NA |
| 2318 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422 | 2318 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422 |
| 2319 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808 | 2319 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808 |
| 2320 XCMS groupid (grpid): 678 | 2320 XCMS groupid (grpid): 678 |
| 2321 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2321 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2322 PK$NUM_PEAK: 38 | 2322 PK$NUM_PEAK: 38 |
| 2323 PK$PEAK: m/z int. rel.int. | 2323 PK$PEAK: m/z int. rel.int. |
| 2324 107.576271057129 4735.4990234375 0.59 | 2324 107.576271057129 4735.4990234375 0.59 |
| 2325 109.07649230957 21691.41796875 2.68 | 2325 109.07649230957 21691.41796875 2.68 |
| 2326 110.071670532227 13312.728515625 1.65 | 2326 110.071670532227 13312.728515625 1.65 |
| 2358 215.072387695312 30280.93359375 3.74 | 2358 215.072387695312 30280.93359375 3.74 |
| 2359 216.080032348633 273273.9375 33.79 | 2359 216.080032348633 273273.9375 33.79 |
| 2360 429.138336181641 53041.6484375 6.56 | 2360 429.138336181641 53041.6484375 6.56 |
| 2361 429.190673828125 6378.42626953125 0.79 | 2361 429.190673828125 6378.42626953125 0.79 |
| 2362 | 2362 |
| 2363 RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 | 2363 RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 | adduct:NA |
| 2364 MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594 | 2364 MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594 |
| 2365 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 | 2365 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 |
| 2366 XCMS groupid (grpid): 699 | 2366 XCMS groupid (grpid): 699 |
| 2367 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2367 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2368 PK$NUM_PEAK: 10 | 2368 PK$NUM_PEAK: 10 |
| 2369 PK$PEAK: m/z int. rel.int. | 2369 PK$PEAK: m/z int. rel.int. |
| 2370 114.550689697266 3498.04321289062 3.12 | 2370 114.550689697266 3498.04321289062 3.12 |
| 2371 126.055046081543 4136.9013671875 3.69 | 2371 126.055046081543 4136.9013671875 3.69 |
| 2372 198.05632019043 3261.10668945312 2.91 | 2372 198.05632019043 3261.10668945312 2.91 |
| 2376 308.725555419922 3355.22119140625 3 | 2376 308.725555419922 3355.22119140625 3 |
| 2377 391.194641113281 36035.12109375 32.18 | 2377 391.194641113281 36035.12109375 32.18 |
| 2378 419.187896728516 22114.62890625 19.75 | 2378 419.187896728516 22114.62890625 19.75 |
| 2379 436.216918945312 111983.46875 100 | 2379 436.216918945312 111983.46875 100 |
| 2380 | 2380 |
| 2381 RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 | 2381 RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 | adduct:NA |
| 2382 MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047 | 2382 MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047 |
| 2383 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 | 2383 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 |
| 2384 XCMS groupid (grpid): 705 | 2384 XCMS groupid (grpid): 705 |
| 2385 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2385 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2386 PK$NUM_PEAK: 10 | 2386 PK$NUM_PEAK: 10 |
| 2387 PK$PEAK: m/z int. rel.int. | 2387 PK$PEAK: m/z int. rel.int. |
| 2388 132.101959228516 26250.365234375 82.02 | 2388 132.101959228516 26250.365234375 82.02 |
| 2389 147.764419555664 3555.626953125 11.11 | 2389 147.764419555664 3555.626953125 11.11 |
| 2390 173.128616333008 14910.4609375 46.59 | 2390 173.128616333008 14910.4609375 46.59 |
| 2394 272.117065429688 3352.75439453125 10.48 | 2394 272.117065429688 3352.75439453125 10.48 |
| 2395 338.132080078125 19161.25 59.87 | 2395 338.132080078125 19161.25 59.87 |
| 2396 434.605041503906 3691.54809570312 11.53 | 2396 434.605041503906 3691.54809570312 11.53 |
| 2397 437.200073242188 32005.328125 100 | 2397 437.200073242188 32005.328125 100 |
| 2398 | 2398 |
| 2399 RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2 | 2399 RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2 | adduct:NA |
| 2400 MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297 | 2400 MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297 |
| 2401 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 | 2401 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 |
| 2402 XCMS groupid (grpid): 739 | 2402 XCMS groupid (grpid): 739 |
| 2403 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2403 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2404 PK$NUM_PEAK: 7 | 2404 PK$NUM_PEAK: 7 |
| 2405 PK$PEAK: m/z int. rel.int. | 2405 PK$PEAK: m/z int. rel.int. |
| 2406 102.97029876709 3784.47021484375 9.16 | 2406 102.97029876709 3784.47021484375 9.16 |
| 2407 104.049896240234 3122.90185546875 7.56 | 2407 104.049896240234 3122.90185546875 7.56 |
| 2408 116.335182189941 3076.12817382812 7.45 | 2408 116.335182189941 3076.12817382812 7.45 |
| 2409 116.576026916504 2942.82885742188 7.12 | 2409 116.576026916504 2942.82885742188 7.12 |
| 2410 173.128372192383 19179.625 46.43 | 2410 173.128372192383 19179.625 46.43 |
| 2411 183.460662841797 3233.1337890625 7.83 | 2411 183.460662841797 3233.1337890625 7.83 |
| 2412 452.1904296875 41310.8359375 100 | 2412 452.1904296875 41310.8359375 100 |
| 2413 | 2413 |
| 2414 RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 | 2414 RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 | adduct:NA |
| 2415 MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344 | 2415 MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344 |
| 2416 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 | 2416 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 |
| 2417 XCMS groupid (grpid): 757 | 2417 XCMS groupid (grpid): 757 |
| 2418 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2418 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2419 PK$NUM_PEAK: 6 | 2419 PK$NUM_PEAK: 6 |
| 2420 PK$PEAK: m/z int. rel.int. | 2420 PK$PEAK: m/z int. rel.int. |
| 2421 112.037246704102 77182.6015625 4.57 | 2421 112.037246704102 77182.6015625 4.57 |
| 2422 150.591278076172 5008.4482421875 0.3 | 2422 150.591278076172 5008.4482421875 0.3 |
| 2423 153.052520751953 54224.6796875 3.21 | 2423 153.052520751953 54224.6796875 3.21 |
| 2424 194.079025268555 6284.025390625 0.37 | 2424 194.079025268555 6284.025390625 0.37 |
| 2425 224.089447021484 78458.5234375 4.65 | 2425 224.089447021484 78458.5234375 4.65 |
| 2426 242.099761962891 1689058.875 100 | 2426 242.099761962891 1689058.875 100 |
| 2427 | 2427 |
| 2428 RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2 | 2428 RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2 | adduct:NA |
| 2429 MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156 | 2429 MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156 |
| 2430 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 | 2430 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 |
| 2431 XCMS groupid (grpid): 759 | 2431 XCMS groupid (grpid): 759 |
| 2432 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2432 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2433 PK$NUM_PEAK: 33 | 2433 PK$NUM_PEAK: 33 |
| 2434 PK$PEAK: m/z int. rel.int. | 2434 PK$PEAK: m/z int. rel.int. |
| 2435 102.055290222168 25408.091796875 7.69 | 2435 102.055290222168 25408.091796875 7.69 |
| 2436 114.073616027832 4833.80419921875 1.46 | 2436 114.073616027832 4833.80419921875 1.46 |
| 2437 115.087074279785 4629.81689453125 1.4 | 2437 115.087074279785 4629.81689453125 1.4 |
| 2464 272.124145507812 107939.2109375 32.66 | 2464 272.124145507812 107939.2109375 32.66 |
| 2465 274.102722167969 5811.99951171875 1.76 | 2465 274.102722167969 5811.99951171875 1.76 |
| 2466 288.119079589844 46286.41015625 14.01 | 2466 288.119079589844 46286.41015625 14.01 |
| 2467 359.028900146484 14643.9267578125 4.43 | 2467 359.028900146484 14643.9267578125 4.43 |
| 2468 | 2468 |
| 2469 RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | 2469 RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA |
| 2470 MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328 | 2470 MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328 |
| 2471 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 | 2471 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 |
| 2472 XCMS groupid (grpid): 787 | 2472 XCMS groupid (grpid): 787 |
| 2473 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2473 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2474 PK$NUM_PEAK: 22 | 2474 PK$NUM_PEAK: 22 |
| 2475 PK$PEAK: m/z int. rel.int. | 2475 PK$PEAK: m/z int. rel.int. |
| 2476 102.055328369141 22602.8671875 8.37 | 2476 102.055328369141 22602.8671875 8.37 |
| 2477 103.568260192871 3338.787109375 1.24 | 2477 103.568260192871 3338.787109375 1.24 |
| 2478 109.02855682373 5442.65234375 2.02 | 2478 109.02855682373 5442.65234375 2.02 |
| 2494 301.139862060547 19206.294921875 7.11 | 2494 301.139862060547 19206.294921875 7.11 |
| 2495 302.141815185547 33403.7578125 12.37 | 2495 302.141815185547 33403.7578125 12.37 |
| 2496 360.640808105469 4196.35400390625 1.55 | 2496 360.640808105469 4196.35400390625 1.55 |
| 2497 480.125091552734 3905.12133789062 1.45 | 2497 480.125091552734 3905.12133789062 1.45 |
| 2498 | 2498 |
| 2499 RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 | 2499 RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 | adduct:NA |
| 2500 MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312 | 2500 MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312 |
| 2501 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908 | 2501 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908 |
| 2502 XCMS groupid (grpid): 812 | 2502 XCMS groupid (grpid): 812 |
| 2503 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2503 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2504 PK$NUM_PEAK: 3 | 2504 PK$NUM_PEAK: 3 |
| 2505 PK$PEAK: m/z int. rel.int. | 2505 PK$PEAK: m/z int. rel.int. |
| 2506 112.050857543945 12582074 100 | 2506 112.050857543945 12582074 100 |
| 2507 244.092895507812 124155.421875 0.99 | 2507 244.092895507812 124155.421875 0.99 |
| 2508 294.906677246094 6473.75732421875 0.05 | 2508 294.906677246094 6473.75732421875 0.05 |
| 2509 | 2509 |
| 2510 RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2 | 2510 RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2 | adduct:NA |
| 2511 MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938 | 2511 MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938 |
| 2512 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946 | 2512 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946 |
| 2513 XCMS groupid (grpid): 830 | 2513 XCMS groupid (grpid): 830 |
| 2514 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2514 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2515 PK$NUM_PEAK: 29 | 2515 PK$NUM_PEAK: 29 |
| 2516 PK$PEAK: m/z int. rel.int. | 2516 PK$PEAK: m/z int. rel.int. |
| 2517 101.02392578125 4665.49853515625 0.46 | 2517 101.02392578125 4665.49853515625 0.46 |
| 2518 102.05541229248 139830.640625 13.9 | 2518 102.05541229248 139830.640625 13.9 |
| 2519 108.044906616211 7338.142578125 0.73 | 2519 108.044906616211 7338.142578125 0.73 |
| 2542 329.133361816406 18578.4765625 1.85 | 2542 329.133361816406 18578.4765625 1.85 |
| 2543 332.25048828125 4750.3056640625 0.47 | 2543 332.25048828125 4750.3056640625 0.47 |
| 2544 342.581665039062 3982.03881835938 0.4 | 2544 342.581665039062 3982.03881835938 0.4 |
| 2545 376.824645996094 3809.353515625 0.38 | 2545 376.824645996094 3809.353515625 0.38 |
| 2546 | 2546 |
| 2547 RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2 | 2547 RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2 | adduct:NA |
| 2548 MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922 | 2548 MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922 |
| 2549 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 | 2549 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 |
| 2550 XCMS groupid (grpid): 840 | 2550 XCMS groupid (grpid): 840 |
| 2551 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2551 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2552 PK$NUM_PEAK: 21 | 2552 PK$NUM_PEAK: 21 |
| 2553 PK$PEAK: m/z int. rel.int. | 2553 PK$PEAK: m/z int. rel.int. |
| 2554 106.049766540527 6611.89404296875 0.52 | 2554 106.049766540527 6611.89404296875 0.52 |
| 2555 110.071022033691 19734.185546875 1.56 | 2555 110.071022033691 19734.185546875 1.56 |
| 2556 113.020729064941 9306.251953125 0.74 | 2556 113.020729064941 9306.251953125 0.74 |
| 2571 369.126617431641 931572.6875 73.6 | 2571 369.126617431641 931572.6875 73.6 |
| 2572 452.164489746094 61435.125 4.85 | 2572 452.164489746094 61435.125 4.85 |
| 2573 480.157287597656 16194.7509765625 1.28 | 2573 480.157287597656 16194.7509765625 1.28 |
| 2574 498.169281005859 1265792.25 100 | 2574 498.169281005859 1265792.25 100 |
| 2575 | 2575 |
| 2576 RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 | 2576 RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 | adduct:NA |
| 2577 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516 | 2577 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516 |
| 2578 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558 | 2578 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558 |
| 2579 XCMS groupid (grpid): 843 | 2579 XCMS groupid (grpid): 843 |
| 2580 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.1 | 2580 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3 |
| 2581 PK$NUM_PEAK: 4 | 2581 PK$NUM_PEAK: 4 |
| 2582 PK$PEAK: m/z int. rel.int. | 2582 PK$PEAK: m/z int. rel.int. |
| 2583 110.034912109375 5403.05908203125 0.28 | 2583 110.034912109375 5403.05908203125 0.28 |
| 2584 118.08659362793 4443.796875 0.23 | 2584 118.08659362793 4443.796875 0.23 |
| 2585 137.045791625977 1921419.375 100 | 2585 137.045791625977 1921419.375 100 |