Mercurial > repos > computational-metabolomics > mspurity_puritya
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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
author | computational-metabolomics |
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date | Thu, 13 Jun 2024 11:41:39 +0000 |
parents | 56cce1a90b73 |
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RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 12 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050880432129 565117.25 100 126.53768157959 2499.31469726562 0.44 RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 14 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 113.034782409668 13262784 100 RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 XCMS groupid (grpid): 17 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 116.070892333984 1847702.625 100 RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 130.186950683594 121726.4453125 3.06 132.102035522461 3973065.5 100 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.860054016113 30638.400390625 0.09 110.028198242188 67928.296875 0.21 110.035293579102 1441146.625 4.36 110.559509277344 33952.66015625 0.1 112.050506591797 73567.3125 0.22 119.035423278809 1085099.625 3.28 128.045852661133 75962.28125 0.23 137.045822143555 33090892 100 138.030548095703 43127.65234375 0.13 RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 XCMS groupid (grpid): 48 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.060409545898 151747.359375 6.55 110.071807861328 12626.90234375 0.54 128.93376159668 2266.6416015625 0.1 136.491333007812 2493.95458984375 0.11 138.054901123047 2317689.75 100 154.049453735352 5643.62890625 0.24 159.010818481445 2415.3876953125 0.1 RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 XCMS groupid (grpid): 49 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 111.032066345215 4279.24560546875 0.77 111.038848876953 24677.09765625 4.42 120.038902282715 18950.03125 3.39 137.396865844727 3584.59228515625 0.64 138.05012512207 558628.8125 100 RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 51 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 114.089164733887 856653.625 10.81 140.068130493164 7923872 100 RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 62 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 108.055931091309 22471.4453125 0.13 112.465751647949 20960.951171875 0.12 128.070281982422 32862.80078125 0.19 144.766357421875 23252.271484375 0.13 146.117492675781 17260586 100 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.071250915527 3223.7529296875 0.09 102.047164916992 3041.80541992188 0.09 102.05525970459 4850.5537109375 0.14 103.054618835449 224978.265625 6.62 119.049324035645 3398717.25 100 123.77320098877 3188.40380859375 0.09 130.050064086914 63000.25 1.85 130.086273193359 109294.3984375 3.22 147.043960571289 952724 28.03 147.112701416016 13311.6767578125 0.39 160.07568359375 11708.4287109375 0.34 RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 66 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.00122833252 571447.9375 28.8 102.037757873535 37633.34765625 1.9 102.055305480957 19940.044921875 1.01 120.011611938477 1984001.875 100 130.050033569336 15060.462890625 0.76 130.086196899414 5560.50439453125 0.28 131.053466796875 4939.97802734375 0.25 131.089218139648 4804.13818359375 0.24 133.019287109375 34545.609375 1.74 134.027465820312 5199.03125 0.26 148.042617797852 1724357.375 86.91 157.48600769043 2885.98486328125 0.15 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.016586303711 38437.609375 1.57 109.031661987305 21351.47265625 0.87 111.011131286621 2452703.75 100 112.343109130859 2894.3193359375 0.12 113.015518188477 4849.234375 0.2 115.005714416504 3792.97241210938 0.15 116.98600769043 54908.22265625 2.24 120.011344909668 270582.1875 11.03 121.015243530273 3457.28002929688 0.14 121.028663635254 77434.7109375 3.16 121.038375854492 5408.986328125 0.22 125.026588439941 18016.30859375 0.73 129.021530151367 75003.7578125 3.06 131.049423217773 11337.5048828125 0.46 132.047546386719 5366.337890625 0.22 134.02685546875 160140.59375 6.53 134.996459960938 50629.9765625 2.06 140.00178527832 6121.4052734375 0.25 149.026306152344 1669850.25 68.08 152.037475585938 25918.962890625 1.06 153.007186889648 12562.2216796875 0.51 158.012786865234 17251.59375 0.7 RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 68 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.055381774902 4631614.5 28.68 104.053237915039 16147574 100 105.000915527344 196574.15625 1.22 105.03719329834 273244.0625 1.69 133.031829833984 10814390 66.97 137.41633605957 30549.828125 0.19 150.058288574219 1973325.5 12.22 RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 108.01936340332 17292.517578125 0.21 110.035232543945 2303313 28.45 121.812217712402 11519.919921875 0.14 128.04557800293 428744.46875 5.29 135.030151367188 79630.6875 0.98 135.805206298828 11823.5634765625 0.15 136.01416015625 3711513 45.84 153.040679931641 8097173.5 100 154.024642944336 3409293.75 42.1 168.04069519043 26535.353515625 0.33 RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 XCMS groupid (grpid): 75 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071563720703 33750932 100 111.055366516113 157039.265625 0.47 112.052490234375 30169.251953125 0.09 130.063003540039 383175.625 1.14 138.065872192383 63303.015625 0.19 139.049819946289 71545.4921875 0.21 156.042083740234 2323007.5 6.88 156.076721191406 4835160 14.33 RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 XCMS groupid (grpid): 77 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 102.091728210449 38012.30078125 14 110.071365356445 5420.17724609375 2 112.079177856445 4014.5673828125 1.48 112.087257385254 113204.078125 41.71 116.070816040039 34744.171875 12.8 131.929992675781 2230.50756835938 0.82 141.065704345703 4895.40673828125 1.8 154.506774902344 2119.57861328125 0.78 158.092391967773 271429.09375 100 158.154037475586 81701.859375 30.1 158.583435058594 2426.4375 0.89 159.076904296875 3193.85131835938 1.18 159.090621948242 2369.67138671875 0.87 RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 XCMS groupid (grpid): 88 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 113.554153442383 2184.888671875 0.2 164.930191040039 1087757.25 100 165.09033203125 2780.28442382812 0.26 RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 89 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.539291381836 3935.75927734375 0.04 103.054618835449 417247.46875 4.08 105.044906616211 40683.4765625 0.4 107.049537658691 10046.58203125 0.1 109.065093994141 317792.625 3.11 118.064872741699 5888.3603515625 0.06 119.049331665039 4706528.5 46.06 120.057350158691 6141.52197265625 0.06 121.064956665039 244430.125 2.39 123.044151306152 10217871 100 137.0595703125 230678.90625 2.26 137.070190429688 8523.322265625 0.08 147.043930053711 1982656.25 19.4 160.074890136719 7089.93896484375 0.07 164.070022583008 30664.130859375 0.3 165.054534912109 567130.625 5.55 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 107.060668945312 16450.158203125 0.28 109.076354980469 971361 16.31 121.661956787109 4326.87255859375 0.07 124.087051391602 5956593 100 125.070938110352 102573.7578125 1.72 126.102600097656 31464.376953125 0.53 141.993515014648 6673.248046875 0.11 152.0810546875 13190.3134765625 0.22 153.064743041992 9025.560546875 0.15 153.075302124023 6579.4365234375 0.11 170.092330932617 1301886.75 21.86 RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 106 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 105.042701721191 18699.494140625 1.23 132.053298950195 6451.77587890625 0.42 133.037292480469 317993.375 20.91 134.069046020508 18599.423828125 1.22 139.946014404297 3551.38818359375 0.23 160.047637939453 14908.2802734375 0.98 161.032012939453 5340.20654296875 0.35 178.058624267578 1521016.25 100 RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 114 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 103.054618835449 198073.015625 1.2 107.049377441406 148026.125 0.9 108.081100463867 17804.21484375 0.11 109.065116882324 139673.46875 0.85 118.065338134766 168543.90625 1.02 119.049339294434 5599575.5 34 121.064888000488 195145.625 1.18 123.044204711914 7696469 46.73 136.075637817383 16471685 100 137.059722900391 100486.8125 0.61 141.053939819336 10540.8369140625 0.06 147.0439453125 2737939.75 16.62 164.070251464844 15925.1796875 0.1 165.054565429688 5599976 34 182.081069946289 506954.8125 3.08 RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 XCMS groupid (grpid): 127 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 115.086784362793 8240.8359375 2.82 116.070785522461 66374.9765625 22.72 118.086532592773 292157.0625 100 130.086364746094 7183.04931640625 2.46 143.118041992188 74548.171875 25.52 144.112991333008 34779.625 11.9 158.09309387207 4647.126953125 1.59 172.108306884766 6683.4912109375 2.29 183.845306396484 3709.67822265625 1.27 189.123382568359 82376.6484375 28.2 189.135848999023 52375.484375 17.93 RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055397033691 6061.30029296875 0.19 111.853385925293 4386.8701171875 0.14 115.874839782715 4441.072265625 0.14 116.986557006836 4422.6650390625 0.14 120.003273010254 7490.83056640625 0.23 120.065788269043 36437.609375 1.13 130.024032592773 6415.89990234375 0.2 133.80451965332 5088.212890625 0.16 173.029708862305 610622 18.98 191.040267944336 3217774.75 100 191.076446533203 999525 31.06 RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 134 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 3442.68041992188 4.92 104.053359985352 70038.1953125 100 133.031921386719 29066.0625 41.5 144.065444946289 54286.5 77.51 146.063888549805 4671.99365234375 6.67 150.05842590332 24492.08984375 34.97 171.473907470703 2700.43920898438 3.86 181.562118530273 2402.322265625 3.43 193.007995605469 2239.99389648438 3.2 RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 136 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 103.315864562988 2078.95581054688 54.54 158.081451416016 3618.328125 94.92 194.032531738281 3812.11279296875 100 RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 XCMS groupid (grpid): 143 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 117.042633056641 5056.5439453125 0.24 117.987663269043 71179.4375 3.38 123.095741271973 2928.32397460938 0.14 127.032501220703 4841.11767578125 0.23 132.053314208984 40222.88671875 1.91 140.045013427734 2847.90087890625 0.14 140.994918823242 43853.734375 2.08 154.035140991211 12319.0732421875 0.58 182.029663085938 4039.810546875 0.19 183.013336181641 3542.32104492188 0.17 200.040573120117 2105842.25 100 RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 150 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 110.816787719727 6078.2109375 1.77 110.913383483887 5809.0341796875 1.69 116.07071685791 9309.0751953125 2.71 132.101974487305 343618 100 140.107208251953 25047.279296875 7.29 157.133499145508 110757.7578125 32.23 161.096633911133 10988.53515625 3.2 203.110626220703 8525.052734375 2.48 203.137939453125 117729.3359375 34.26 211.507141113281 6815.84912109375 1.98 RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052 XCMS groupid (grpid): 152 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.039604187012 44728.91015625 0.48 103.384941101074 28550.306640625 0.31 113.250282287598 26210.8046875 0.28 117.074279785156 42779.11328125 0.46 126.05517578125 106649.859375 1.14 129.07829284668 98631.4765625 1.06 144.090408325195 25124.802734375 0.27 144.101928710938 1344056.125 14.39 145.049514770508 4096653.75 43.86 173.963897705078 26845.693359375 0.29 204.123001098633 9339472 100 RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 XCMS groupid (grpid): 158 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055213928223 14664.9248046875 10.68 104.992233276367 2625.12451171875 1.91 120.00316619873 3167.53002929688 2.31 120.065727233887 39810.953125 28.98 125.714157104492 2278.95581054688 1.66 125.770439147949 2413.32568359375 1.76 130.049896240234 9405.2138671875 6.85 145.133407592773 2169.822265625 1.58 146.981994628906 18833.076171875 13.71 147.985076904297 12737.52734375 9.27 149.018768310547 3681.16088867188 2.68 169.94026184082 2372.8515625 1.73 177.024551391602 9060.5927734375 6.6 189.087188720703 11364.271484375 8.27 207.014282226562 137352.125 100 207.034118652344 5699.5263671875 4.15 207.052230834961 15843.6455078125 11.54 207.098617553711 2919.48852539062 2.13 207.174377441406 3961.92211914062 2.88 RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 XCMS groupid (grpid): 172 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.022003173828 18210.814453125 0.48 112.021865844727 105520.359375 2.8 112.029098510742 4534.3564453125 0.12 127.032608032227 3771385.25 100 129.048873901367 9994.1298828125 0.26 137.094848632812 40517.13671875 1.07 139.032440185547 14027.0390625 0.37 141.000549316406 32761.166015625 0.87 141.048263549805 10484.16796875 0.28 158.02702331543 16497.7265625 0.44 170.074661254883 55442.0390625 1.47 197.064270019531 5371.8564453125 0.14 197.093124389648 3679.029296875 0.1 214.064468383789 307880.84375 8.16 RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 XCMS groupid (grpid): 180 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 134.753372192383 3845.90234375 0.73 144.101928710938 78533.609375 14.94 159.065155029297 285395.5 54.31 175.136749267578 3432.48364257812 0.65 210.694976806641 3835.62744140625 0.73 218.07666015625 8092.6728515625 1.54 218.138702392578 525536.25 100 RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 182 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 105.063270568848 4203.001953125 0.18 110.096893310547 4522.54443359375 0.19 112.11270904541 5338.60205078125 0.23 116.986259460449 5649.759765625 0.24 117.06591796875 4515.78662109375 0.19 126.091438293457 20249.6015625 0.86 128.107208251953 120659.59375 5.12 132.101974487305 2357033.25 100 133.10124206543 5141.18505859375 0.22 155.117614746094 24253.45703125 1.03 172.097229003906 28655.04296875 1.22 173.128463745117 1074516.375 45.59 201.123107910156 142628.015625 6.05 203.142913818359 105523.640625 4.48 219.134048461914 212437.609375 9.01 219.174209594727 327119.375 13.88 222.249847412109 3721.74389648438 0.16 RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156 XCMS groupid (grpid): 199 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 110.071632385254 4015777.25 100 112.087242126465 22876.357421875 0.57 116.062522888184 5434.8310546875 0.14 116.070861816406 226792.078125 5.65 122.071510314941 580428.625 14.45 128.032089233398 74231.078125 1.85 136.086791992188 32750.228515625 0.82 138.06608581543 28351.646484375 0.71 139.05094909668 6357.27099609375 0.16 146.071029663086 81610.0078125 2.03 152.081771850586 198174.9375 4.93 156.076812744141 1565822.625 38.99 164.081832885742 504408.21875 12.56 164.141479492188 5804.94580078125 0.14 166.061492919922 7163.70751953125 0.18 166.097686767578 10044.3232421875 0.25 178.063537597656 5560.33203125 0.14 180.076644897461 149616.5 3.73 181.108612060547 344560.375 8.58 185.092254638672 33003.75390625 0.82 192.077011108398 102114.21875 2.54 198.086807250977 61685.7109375 1.54 198.102767944336 5951.31640625 0.15 209.104507446289 41406.42578125 1.03 210.087265014648 682425.875 16.99 227.117202758789 149649.421875 3.73 RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 XCMS groupid (grpid): 205 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 111.823776245117 3158.60302734375 0.08 114.05517578125 133561.359375 3.56 114.09156036377 56416.01171875 1.5 116.070823669434 34940.0546875 0.93 118.086433410645 152664.328125 4.07 124.075736999512 150421.125 4.01 126.091659545898 21493.138671875 0.57 138.091064453125 28345.015625 0.76 142.086212158203 1188447.125 31.7 155.117919921875 16436.8359375 0.44 170.080856323242 60972.6015625 1.63 183.112701416016 201120.578125 5.36 229.154495239258 3749332.75 100 RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 XCMS groupid (grpid): 206 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 103.442092895508 2566.20703125 9.14 154.53678894043 2769.9482421875 9.87 171.06477355957 25066.97265625 89.31 199.904586791992 2728.13745117188 9.72 230.13835144043 28067.6171875 100 RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 XCMS groupid (grpid): 209 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 116.427024841309 2544.30590820312 8.85 118.086326599121 28757.314453125 100 134.190277099609 2779.22607421875 9.66 185.16487121582 11899.6162109375 41.38 231.170867919922 12690.720703125 44.13 242.216293334961 3109.39599609375 10.81 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 102.055374145508 86910.296875 28.65 120.065704345703 303368.0625 100 130.049865722656 77713.6015625 25.62 132.102035522461 5361.0576171875 1.77 142.122955322266 5992.06689453125 1.98 145.37971496582 4975.8681640625 1.64 152.107040405273 6148.76708984375 2.03 187.143295288086 7237.05029296875 2.39 215.139175415039 48739.20703125 16.07 233.149841308594 30125.052734375 9.93 RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136 XCMS groupid (grpid): 234 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.992698669434 416298.96875 100 104.999923706055 7185.41552734375 1.73 134.019241333008 22449.341796875 5.39 146.019165039062 4753.09130859375 1.14 162.95100402832 3315.03491210938 0.8 183.394256591797 2706.86157226562 0.65 186.912048339844 68123.859375 16.36 186.99592590332 4615.99462890625 1.11 204.922622680664 49536.19921875 11.9 RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 235 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.847290039062 7233.47998046875 0.33 103.039291381836 12718.3603515625 0.58 113.034873962402 2177657.75 100 115.039009094238 51866.30859375 2.38 127.821929931641 6439.4697265625 0.3 133.049758911133 79959.2890625 3.67 183.691345214844 6732.88623046875 0.31 245.160766601562 16266.2109375 0.75 RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458 XCMS groupid (grpid): 238 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 100.076126098633 13507.232421875 1.34 101.071449279785 79448.5546875 7.91 101.10791015625 12414.9365234375 1.24 102.055488586426 7000.93603515625 0.7 105.111312866211 3550.4013671875 0.35 111.055686950684 4715.681640625 0.47 112.087326049805 31429.337890625 3.13 116.071029663086 5825.57421875 0.58 117.074378967285 4742.4384765625 0.47 117.10237121582 36997.4921875 3.68 118.086387634277 61979.0078125 6.17 127.533218383789 3126.70092773438 0.31 129.102493286133 119557.765625 11.9 129.113388061523 17992.248046875 1.79 130.049987792969 894460.25 89 130.086349487305 163269.09375 16.25 130.096298217773 5541.70068359375 0.55 138.091659545898 4977.36181640625 0.5 138.102569580078 10837.1796875 1.08 144.558670043945 3019.34936523438 0.3 147.076416015625 1005005 100 147.112762451172 190010.625 18.91 156.300552368164 3563.12890625 0.35 158.09245300293 3216.63720703125 0.32 171.076248168945 3413.69702148438 0.34 177.550689697266 3003.36254882812 0.3 183.11262512207 28672.052734375 2.85 190.794464111328 3111.716796875 0.31 194.081283569336 3054.80810546875 0.3 200.048919677734 17289.095703125 1.72 211.143585205078 4624.5439453125 0.46 214.018432617188 2903.59130859375 0.29 228.133575439453 33692.7421875 3.35 229.118698120117 35895.65234375 3.57 229.154357910156 6166.2578125 0.61 246.05500793457 10908.7216796875 1.09 246.14274597168 40747.77734375 4.05 246.180313110352 44600.65625 4.44 246.202621459961 5074.580078125 0.5 262.875 3137.12841796875 0.31 RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 241 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 13477.2587890625 6.38 112.087196350098 21468.986328125 10.16 118.086456298828 211227.515625 100 129.102722167969 4764.44580078125 2.26 130.049957275391 69090.96875 32.71 130.086669921875 13241.359375 6.27 130.097686767578 65608.203125 31.06 130.106018066406 8941.12890625 4.23 131.053649902344 63589.81640625 30.1 131.089904785156 10938.1142578125 5.18 134.044998168945 20733.888671875 9.82 138.092834472656 2852.19946289062 1.35 147.076293945312 64659.62109375 30.61 147.113296508789 17257.7421875 8.17 148.060928344727 14010.34765625 6.63 148.080200195312 71281.28125 33.75 148.11637878418 15297.1376953125 7.24 155.117889404297 3927.92236328125 1.86 155.703384399414 2784.28930664062 1.32 160.034820556641 24992.818359375 11.83 164.929946899414 3443.31860351562 1.63 169.674926757812 3342.94409179688 1.58 183.112823486328 73128.03125 34.62 217.056488037109 13811.8203125 6.54 229.03271484375 4092.55541992188 1.94 229.118270874023 17113.9921875 8.1 239.218215942383 3813.77709960938 1.81 247.043273925781 11689.3798828125 5.53 247.066665649414 4645.0556640625 2.2 247.128723144531 19147.109375 9.06 247.185501098633 4294.36669921875 2.03 RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 246 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.417434692383 3012.53979492188 0.25 110.071434020996 52747.71484375 4.38 112.03719329834 1204596.875 100 112.310897827148 3575.49780273438 0.3 120.003074645996 4209.83837890625 0.35 120.065299987793 4691.2216796875 0.39 125.015129089355 3768.94604492188 0.31 130.047882080078 4939.74560546875 0.41 132.053253173828 159884.984375 13.27 133.03694152832 28776.453125 2.39 147.712509155273 3520.52807617188 0.29 153.063125610352 8966.9013671875 0.74 155.546905517578 4072.21923828125 0.34 157.506332397461 3476.060546875 0.29 160.048065185547 216563.09375 17.98 173.02961730957 17807.7265625 1.48 178.05859375 386586.875 32.09 187.09553527832 13148.18359375 1.09 191.040130615234 161698.859375 13.42 191.058059692383 6976.28173828125 0.58 191.076446533203 57719.375 4.79 193.122222900391 8479.275390625 0.7 201.073806762695 8188.94873046875 0.68 203.09098815918 35861.9765625 2.98 232.06901550293 202170.046875 16.78 249.095581054688 864044.125 71.73 256.981597900391 3960.87768554688 0.33 RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 XCMS groupid (grpid): 254 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 107.339874267578 2320.88403320312 2.8 110.071655273438 38185.00390625 46.14 115.528038024902 2485.31811523438 3 124.155448913574 2436.33129882812 2.94 140.068161010742 36911.69921875 44.6 153.270446777344 2888.85546875 3.49 154.083755493164 21753.724609375 26.29 157.152938842773 2905.64404296875 3.51 169.125030517578 2750.21606445312 3.32 193.291427612305 2772.30908203125 3.35 212.793746948242 3007.59448242188 3.63 235.118835449219 4806.6279296875 5.81 253.152038574219 82753.3125 100 RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.071365356445 273174.84375 5.97 101.108093261719 12095.40625 0.26 102.05549621582 42987.79296875 0.94 114.091529846191 6941.03369140625 0.15 129.102386474609 280601.75 6.14 130.04997253418 4057672.25 88.73 130.086303710938 442964.03125 9.69 131.118087768555 118152.0234375 2.58 143.117980957031 41353.57421875 0.9 147.076416015625 4573041.5 100 147.112731933594 538298.125 11.77 152.067001342773 7151.61181640625 0.16 161.092346191406 29531.5859375 0.65 166.086578369141 11339.7890625 0.25 171.076141357422 8045.1806640625 0.18 171.112747192383 8939.115234375 0.2 197.129119873047 15188.845703125 0.33 208.096954345703 14873.140625 0.33 225.121765136719 12162.9677734375 0.27 225.160751342773 8003.52099609375 0.18 226.107391357422 7962.37255859375 0.17 242.185470581055 8664.158203125 0.19 243.133361816406 71680.4296875 1.57 249.004531860352 8383.3125 0.18 260.160278320312 153376.6875 3.35 260.196014404297 57948.74609375 1.27 RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592 XCMS groupid (grpid): 278 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 15.73 107.425888061523 3018.11962890625 18.88 115.45637512207 3103.68212890625 19.41 125.070823669434 12441.646484375 77.81 132.102188110352 11508.607421875 71.97 144.065383911133 3684.8544921875 23.05 153.460296630859 2812.95043945312 17.59 162.076293945312 5988.267578125 37.45 171.07600402832 5756.02001953125 36 181.097198486328 4367.5654296875 27.31 199.107574462891 15989.814453125 100 263.089477539062 2743.9130859375 17.16 RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 282 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 100.917625427246 6046.6025390625 8.42 114.893188476562 23901.982421875 33.29 120.00350189209 50695.48046875 70.6 120.011451721191 4107.23486328125 5.72 120.842704772949 2651.08349609375 3.69 128.031997680664 10692.1181640625 14.89 132.053787231445 2915.28295898438 4.06 132.306900024414 2790.7412109375 3.89 150.013809204102 3940.181640625 5.49 159.014419555664 13139.130859375 18.3 164.029174804688 12922.8828125 18 168.126541137695 2528.20141601562 3.52 177.024536132812 51960.16796875 72.36 178.974594116211 3382.53393554688 4.71 191.040161132812 40791.80078125 56.81 191.076614379883 12475.3291015625 17.37 203.040481567383 12859.3427734375 17.91 207.014724731445 71808.90625 100 207.033813476562 5442.322265625 7.58 207.051803588867 15503.8115234375 21.59 218.967727661133 12146.615234375 16.92 221.051132202148 15837.3603515625 22.05 265.072113037109 5118.56787109375 7.13 RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 298 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 104.992698669434 3048620 100 112.89591217041 40926.08984375 1.34 123.003486633301 4431.7578125 0.15 130.049285888672 3339.44555664062 0.11 135.772277832031 3055.81420898438 0.1 146.018997192383 27313.734375 0.9 170.042434692383 11567.099609375 0.38 176.162475585938 3204.0498046875 0.11 176.406677246094 3311.90942382812 0.11 176.992874145508 4265.4697265625 0.14 186.912292480469 32750.466796875 1.07 186.995330810547 97608.78125 3.2 192.990859985352 3744.81689453125 0.12 204.922805786133 30499.603515625 1 269.039306640625 5043.013671875 0.17 269.111785888672 15881.720703125 0.52 RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 301 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 100.798370361328 2806.00366210938 6.63 110.071617126465 42341.19921875 100 111.075332641602 3045.94897460938 7.19 156.077011108398 14964.3564453125 35.34 158.032180786133 3290.30541992188 7.77 163.617385864258 2439.03857421875 5.76 169.657821655273 2572.78466796875 6.08 198.061676025391 6039.43798828125 14.26 219.839691162109 3130.17553710938 7.39 253.066848754883 4060.8232421875 9.59 253.091262817383 3481.53759765625 8.22 271.077209472656 13609.072265625 32.14 RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.076034545898 19949.189453125 2.17 112.087242126465 329485.15625 35.8 113.071655273438 4598.30322265625 0.5 114.05598449707 3411.90991210938 0.37 114.103385925293 3633.01293945312 0.39 115.086898803711 33303.1328125 3.62 116.070877075195 507324.21875 55.12 127.050193786621 6445.1923828125 0.7 128.070724487305 7702.47216796875 0.84 130.097549438477 21197.5234375 2.3 140.08171081543 49894.98046875 5.42 141.258346557617 3243.73388671875 0.35 144.065307617188 4190.72900390625 0.46 151.123031616211 17538.5546875 1.91 154.034561157227 3980.0673828125 0.43 157.108322143555 116164.6953125 12.62 158.092330932617 116809.53125 12.69 167.118408203125 5790.71630859375 0.63 173.092254638672 4668.1748046875 0.51 175.118896484375 520665.75 56.57 181.985855102539 15454.2802734375 1.68 192.113082885742 19024.90625 2.07 194.128997802734 29506.46875 3.21 195.11296081543 112700.2421875 12.24 196.09651184082 45396.34765625 4.93 209.139068603516 5848.64697265625 0.64 212.139724731445 4401.76123046875 0.48 213.123275756836 305202.9375 33.16 226.11799621582 8838.80078125 0.96 237.13410949707 6041.72412109375 0.66 238.117752075195 52792.4453125 5.74 254.160827636719 98623.3671875 10.71 255.14485168457 256106.625 27.82 272.171356201172 920466.25 100 RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 101.068878173828 3083.6005859375 1.26 115.086715698242 3843.61743164062 1.57 157.133575439453 244224.890625 100 161.092071533203 185869.75 76.11 161.105804443359 4702.1435546875 1.93 185.128646850586 95068.3203125 38.93 RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976 XCMS groupid (grpid): 311 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 102.055404663086 72120.984375 65.76 103.05867767334 48864.07421875 44.55 111.366973876953 2833.31323242188 2.58 130.050003051758 109676.109375 100 131.05354309082 100056.453125 91.23 148.060394287109 86676.734375 79.03 149.064056396484 78624.0078125 71.69 168.065765380859 5124.88134765625 4.67 168.085021972656 3935.74194335938 3.59 169.069152832031 19103.474609375 17.42 171.077941894531 3176.71948242188 2.9 196.0625 2881.5732421875 2.63 196.079696655273 10778.5263671875 9.83 197.063247680664 10964.5751953125 10 200.51123046875 2897.78002929688 2.64 214.089920043945 3769.673828125 3.44 215.074676513672 16016.048828125 14.6 216.662963867188 3348.08642578125 3.05 242.08576965332 19153.349609375 17.46 243.068954467773 3263.1953125 2.98 260.096435546875 13470.7333984375 12.28 261.079376220703 10932.662109375 9.97 278.105987548828 5054.4541015625 4.61 RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 XCMS groupid (grpid): 313 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055374145508 99060.15625 12.22 104.053268432617 810346.25 100 105.037216186523 4860.92724609375 0.6 105.119819641113 3536.46728515625 0.44 121.028755187988 4230.94873046875 0.52 122.060264587402 48331.40625 5.96 130.049957275391 166260.296875 20.52 130.059768676758 5725.16845703125 0.71 131.016021728516 21972.888671875 2.71 133.031845092773 643111.375 79.36 136.075653076172 6655.1328125 0.82 138.59294128418 3106.81518554688 0.38 140.033798217773 4807.77783203125 0.59 140.070190429688 5408.396484375 0.67 142.049545288086 3321.40600585938 0.41 147.306976318359 3170.48095703125 0.39 149.023406982422 131090.984375 16.18 150.058334350586 539588 66.59 153.8173828125 2858.638671875 0.35 167.081314086914 15029.8408203125 1.85 168.065551757812 121723.78125 15.02 170.062957763672 31012.787109375 3.83 185.091812133789 4823.31982421875 0.6 186.126800537109 3235.509765625 0.4 216.06852722168 75573.1875 9.33 262.074645996094 45437.76171875 5.61 279.099304199219 7316.77685546875 0.9 RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 315 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 116.986145019531 90175.0546875 39.39 122.500762939453 2979.67431640625 1.3 126.041282653809 2491.48876953125 1.09 134.996520996094 69683.921875 30.44 135.49528503418 2877.74267578125 1.26 136.076446533203 2825.89599609375 1.23 140.002105712891 17324.423828125 7.57 149.023315429688 6188.7568359375 2.7 150.026840209961 14024.232421875 6.13 153.00715637207 5269.6083984375 2.3 158.012557983398 26838.8359375 11.72 165.993453979492 21357.70703125 9.33 169.017684936523 22446.642578125 9.8 176.023086547852 3675.767578125 1.61 181.017181396484 10685.3251953125 4.67 183.033020019531 17021.66015625 7.43 183.073638916016 4145.4111328125 1.81 184.004364013672 93690.78125 40.92 187.028121948242 27162.12109375 11.86 189.010116577148 3022.36352539062 1.32 192.032958984375 60132.24609375 26.26 194.048858642578 45500.17578125 19.87 196.004333496094 4326.826171875 1.89 197.012634277344 5415.9453125 2.37 199.027328491211 3211.62231445312 1.4 201.04377746582 27710.078125 12.1 202.015289306641 23209.02734375 10.14 206.01237487793 16058.1005859375 7.01 207.020263671875 28911.111328125 12.63 208.028656005859 6188.95556640625 2.7 209.879653930664 2802.0390625 1.22 210.043792724609 56488.05859375 24.67 212.058700561523 40054.265625 17.49 214.049499511719 3524.46118164062 1.54 220.028350830078 27485.8828125 12.01 224.023071289062 51054.2734375 22.3 225.031646728516 4745.40576171875 2.07 233.060745239258 14478.4443359375 6.32 235.028106689453 23754.62109375 10.38 235.074905395508 17054.966796875 7.45 238.038360595703 160082.4375 69.92 242.033233642578 39547.27734375 17.27 247.039764404297 10463.0517578125 4.57 252.053573608398 3761.64624023438 1.64 253.038848876953 11243.70703125 4.91 256.048950195312 228947.234375 100 258.058746337891 2875.9072265625 1.26 260.416839599609 3550.6279296875 1.55 261.054290771484 76607.53125 33.46 274.060211181641 10396.4326171875 4.54 279.064910888672 59201.4765625 25.86 279.905609130859 3107.13793945312 1.36 280.049163818359 13564.6298828125 5.92 280.126281738281 3274.9765625 1.43 302.081359863281 12904.4560546875 5.64 RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942 XCMS groupid (grpid): 320 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.054763793945 34028.828125 3.95 119.951507568359 2629.16333007812 0.31 120.081024169922 861520.9375 100 134.045181274414 4133.95068359375 0.48 150.797470092773 2805.65991210938 0.33 153.656585693359 2774.79541015625 0.32 153.720336914062 3543.21435546875 0.41 189.584426879883 3025.72802734375 0.35 221.813919067383 2534.84301757812 0.29 267.996520996094 2868.07666015625 0.33 RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 329 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 102.877166748047 11391.2080078125 0.29 103.039733886719 70818.046875 1.77 108.379875183105 10036.453125 0.25 110.035354614258 195952.484375 4.91 115.039245605469 235067.4375 5.89 128.045989990234 15684.4697265625 0.39 133.049682617188 278702.75 6.98 136.014266967773 390351.4375 9.78 153.040725708008 3993260.75 100 154.024703979492 390008.625 9.77 169.74462890625 11478.4873046875 0.29 276.099914550781 12241.7314453125 0.31 283.922821044922 10031.16015625 0.25 301.9716796875 10684.52734375 0.27 RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 332 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.116577148438 2635.97485351562 3.74 113.805793762207 2529.7333984375 3.59 127.086990356445 3527.62426757812 5 160.03483581543 3110.06176757812 4.41 176.903930664062 2737.58935546875 3.88 194.251007080078 2985.20288085938 4.23 200.040542602539 2946.06127929688 4.18 214.034713745117 5480.310546875 7.77 230.111846923828 3778.5263671875 5.36 269.040222167969 2981.3544921875 4.23 287.050201416016 70541.3828125 100 304.021636962891 2973.06982421875 4.21 RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 XCMS groupid (grpid): 346 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.08748626709 146886.8125 0.82 112.094039916992 21488.705078125 0.12 113.071746826172 19570.8203125 0.11 114.102615356445 20782.029296875 0.12 115.087265014648 22572.4765625 0.13 116.070877075195 1167010.625 6.51 118.086471557617 17936758 100 130.088272094727 18935.30078125 0.11 130.097534179688 535976.9375 2.99 157.108123779297 159862.4375 0.89 158.092407226562 499801.9375 2.79 173.093551635742 16882.005859375 0.09 175.118896484375 6728599.5 37.51 248.061279296875 26782.0078125 0.15 287.312866210938 15858.4033203125 0.09 303.088562011719 14864.9921875 0.08 309.474395751953 14699.423828125 0.08 RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 XCMS groupid (grpid): 350 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 100.039398193359 6943.6611328125 1.37 100.112838745117 3517.724609375 0.69 108.044715881348 5075.48486328125 1 109.028762817383 3518.97973632812 0.69 110.060173034668 5335.84228515625 1.05 111.044456481934 7202.50927734375 1.42 112.039627075195 69982.8828125 13.77 114.054962158203 7522.70703125 1.48 115.038757324219 3757.9150390625 0.74 116.107208251953 5378.05078125 1.06 118.049652099609 3018.99682617188 0.59 122.060455322266 4224.17333984375 0.83 125.048110961914 3349.43823242188 0.66 126.054931640625 6800.45947265625 1.34 126.091926574707 2745.97192382812 0.54 127.039161682129 68500.3046875 13.48 128.107284545898 68840.234375 13.55 132.101989746094 188093.140625 37.02 138.054840087891 17720.330078125 3.49 138.091400146484 3979.52783203125 0.78 140.107070922852 13942.1748046875 2.74 143.057708740234 73909.4765625 14.55 144.101989746094 65417.16796875 12.88 145.049468994141 14035.1279296875 2.76 152.106552124023 6772.66015625 1.33 156.065856933594 23545.328125 4.63 161.068115234375 80188.5546875 15.78 163.074829101562 3530.64184570312 0.69 164.107452392578 33111.4296875 6.52 166.049087524414 5023.00244140625 0.99 166.122802734375 5457.59716796875 1.07 168.102172851562 22264.28515625 4.38 170.117309570312 23073.28125 4.54 174.076141357422 5431.16455078125 1.07 174.112564086914 5989.57080078125 1.18 182.117980957031 15173.0595703125 2.99 184.060440063477 6674.87646484375 1.31 194.117584228516 16448.00390625 3.24 202.071670532227 4120.669921875 0.81 210.112442016602 43590.50390625 8.58 212.128082275391 145393.953125 28.62 220.082168579102 22131.724609375 4.36 230.138656616211 508058.0625 100 248.149200439453 51917.765625 10.22 258.133483886719 443114.375 87.22 276.143981933594 392024.59375 77.16 RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203 XCMS groupid (grpid): 353 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.055358886719 142350.5625 1.73 103.047714233398 7654.904296875 0.09 103.054664611816 271591.96875 3.3 120.080993652344 8218329 100 130.049957275391 210526.734375 2.56 131.049209594727 34446.6640625 0.42 148.060363769531 533971.5625 6.5 148.891082763672 5547.021484375 0.07 177.852951049805 5688.75244140625 0.07 249.123413085938 14290.17578125 0.17 256.870849609375 6559.6240234375 0.08 295.129028320312 57312.61328125 0.7 RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 XCMS groupid (grpid): 354 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.501098632812 2634.53149414062 2.76 104.107406616211 78233.4765625 82 104.779418945312 2619.09838867188 2.75 120.003631591797 12038.4755859375 12.62 123.053741455078 3649.71142578125 3.83 124.959274291992 3187.64526367188 3.34 134.018905639648 95404.9453125 100 151.04768371582 45033.75 47.2 151.083587646484 11767.1416015625 12.33 152.031875610352 34158.91796875 35.8 164.930053710938 26157.40234375 27.42 168.170883178711 2864.22802734375 3 169.058334350586 41951.765625 43.97 169.094284057617 5771.51220703125 6.05 180.001739501953 3173.91796875 3.33 180.904067993164 15171.927734375 15.9 233.934051513672 3479.39086914062 3.65 235.103302001953 3239.46142578125 3.4 238.991271972656 14557.9658203125 15.26 253.078491210938 6074.93798828125 6.37 280.08935546875 5121.08447265625 5.37 281.074127197266 13575.4345703125 14.23 298.067443847656 8395.75 8.8 298.100677490234 33910.890625 35.54 298.133453369141 5547.06982421875 5.81 RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666 XCMS groupid (grpid): 369 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 111.537490844727 2589.2255859375 0.65 116.070930480957 399363.4375 100 120.955596923828 2879.787109375 0.72 128.070510864258 3172.29931640625 0.79 159.112930297852 57991.0546875 14.52 167.08186340332 4477.3642578125 1.12 171.076034545898 2725.41967773438 0.68 185.092102050781 5634.4248046875 1.41 187.108093261719 27319.478515625 6.84 203.102722167969 98053.7265625 24.55 213.085845947266 4722.02392578125 1.18 RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 XCMS groupid (grpid): 373 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071395874023 18300.72265625 14.83 110.023971557617 88799.8046875 71.98 110.071678161621 4078.85327148438 3.31 113.108039855957 4713.57666015625 3.82 124.075775146484 4389.90283203125 3.56 127.050109863281 4293.4560546875 3.48 129.065963745117 4180.9111328125 3.39 129.102508544922 11941.1533203125 9.68 130.049957275391 123366.5 100 131.045059204102 29113.298828125 23.6 131.118392944336 12747.1845703125 10.33 138.091598510742 18277.814453125 14.82 141.065948486328 7267.92138671875 5.89 141.102569580078 16653.923828125 13.5 147.076400756836 62051.40625 50.3 152.033843994141 5171.01904296875 4.19 152.070327758789 4126.0048828125 3.34 155.045593261719 5225.84326171875 4.24 155.118270874023 7250.77001953125 5.88 156.029037475586 113651.671875 92.13 157.097305297852 11774.015625 9.54 169.060745239258 11740.919921875 9.52 169.234603881836 2946.80346679688 2.39 170.044723510742 57504.55078125 46.61 172.071853637695 12358.83984375 10.02 173.055679321289 109214.0390625 88.53 182.128372192383 23088.28125 18.72 183.112823486328 70923.25 57.49 186.08821105957 6221.98974609375 5.04 187.071319580078 66795.359375 54.14 190.082260131836 98184.53125 79.59 199.106979370117 6042.24609375 4.9 200.140121459961 12713.0029296875 10.31 204.097839355469 68957.71875 55.9 211.107452392578 22775.44140625 18.46 224.080169677734 4738.3037109375 3.84 226.79020690918 3202.00537109375 2.6 228.13493347168 14781.4248046875 11.98 258.145233154297 13773.197265625 11.16 261.076416015625 4368.72607421875 3.54 285.155242919922 5692.4150390625 4.61 RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 379 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055488586426 3576.6201171875 2.29 106.050354003906 46062.7578125 29.46 114.09162902832 24265.951171875 15.52 116.034889221191 3464.34204101562 2.22 116.070938110352 47780.54296875 30.56 118.086624145508 18764.42578125 12 120.065841674805 5843.3857421875 3.74 125.10701751709 6236.45361328125 3.99 143.081573486328 16498.578125 10.55 145.061111450195 4047.91162109375 2.59 155.11897277832 3734.548828125 2.39 157.060852050781 18543.07421875 11.86 159.112808227539 156353.765625 100 161.092071533203 46908.3671875 30 173.128387451172 70398.625 45.03 175.071090698242 33748.87890625 21.58 183.11262512207 4677.25048828125 2.99 187.107650756836 12120.2392578125 7.75 189.086807250977 20967.38671875 13.41 193.081909179688 63796.453125 40.8 201.123672485352 34563.19140625 22.11 205.117584228516 26845.326171875 17.17 208.270767211914 3350.55541992188 2.14 255.378860473633 3034.83129882812 1.94 276.966583251953 3468.1474609375 2.22 304.058044433594 3342.54663085938 2.14 304.39501953125 3399.11840820312 2.17 RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 381 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 133.049545288086 5159.76806640625 0.38 155.031463623047 6253.12939453125 0.46 156.391296386719 3223.2578125 0.24 174.132141113281 6437.02978515625 0.47 175.02262878418 1363466.75 100 193.032424926758 3446.2578125 0.25 193.298492431641 2871.95751953125 0.21 216.04899597168 22096.67578125 1.62 307.064575195312 124718.9375 9.15 RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 390 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 101.071449279785 48478.1953125 3.65 102.055252075195 7670.65087890625 0.58 107.049453735352 45553.19921875 3.43 118.064765930176 5521.37060546875 0.42 119.049392700195 170980.6875 12.88 129.102386474609 19331.947265625 1.46 130.049987792969 634170.25 47.77 130.086410522461 27528.513671875 2.07 136.075744628906 1327431.125 100 142.047698974609 4177.8212890625 0.31 147.044296264648 79662.3125 6 147.076385498047 580076.5625 43.7 147.112426757812 29871.99609375 2.25 164.070419311523 6033.85009765625 0.45 165.054351806641 4315.41455078125 0.33 171.076309204102 4954.19189453125 0.37 181.097259521484 39991.01171875 3.01 182.080657958984 3655.09594726562 0.28 195.074569702148 17532.904296875 1.32 202.086074829102 6956.16845703125 0.52 208.992401123047 3394.27856445312 0.26 213.083847045898 15632.0244140625 1.18 248.093536376953 5122.92138671875 0.39 258.075561523438 4643.25 0.35 266.110534667969 46120.03125 3.47 274.932250976562 3154.478515625 0.24 276.086181640625 35498.7421875 2.67 293.112335205078 16164.1708984375 1.22 310.14013671875 39121.29296875 2.95 310.173400878906 6785.9521484375 0.51 RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 102.055267333984 25959.181640625 1.56 103.05436706543 7600.23388671875 0.46 107.049491882324 6836.66650390625 0.41 109.065208435059 5418.91796875 0.33 119.049354553223 371885.4375 22.41 120.052780151367 7634.90185546875 0.46 121.065139770508 9486.77734375 0.57 123.044273376465 666841.75 40.19 130.049957275391 285675.53125 17.22 131.053817749023 35711.140625 2.15 136.075714111328 1659194.25 100 137.061065673828 4383.38623046875 0.26 137.079177856445 113667.5234375 6.85 147.043991088867 318522.1875 19.2 147.076293945312 62146.0859375 3.75 148.047470092773 6516.5263671875 0.39 148.080047607422 35857.18359375 2.16 151.880661010742 4251.25390625 0.26 165.054595947266 1321395.125 79.64 166.294631958008 4826.2314453125 0.29 182.081146240234 536583.5625 32.34 202.086196899414 256501.421875 15.46 202.100662231445 5722.71240234375 0.34 208.105499267578 5755.10595703125 0.35 212.064331054688 61784.80859375 3.72 248.091522216797 136433.484375 8.22 248.334350585938 4942.72265625 0.3 250.001190185547 4457.26806640625 0.27 275.164428710938 4258.0537109375 0.26 290.621398925781 4374.6171875 0.26 294.096374511719 93190.0859375 5.62 311.131652832031 58676.25390625 3.54 RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 397 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 26.63 119.048828125 4152.005859375 26.04 123.043998718262 4032.08984375 25.29 124.907073974609 4038.091796875 25.33 130.359146118164 3944.45581054688 24.74 136.075454711914 9064.216796875 56.86 150.716735839844 4027.36254882812 25.26 165.054809570312 15942.01171875 100 285.324310302734 4988.541015625 31.29 313.157501220703 6084.83349609375 38.17 329.386474609375 3902.72241210938 24.48 RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 100.000617980957 2764.93823242188 1.39 101.071342468262 52776.33203125 26.46 110.060340881348 24591.759765625 12.33 116.03458404541 7157.07080078125 3.59 118.086532592773 152523.0625 76.46 125.355590820312 2952.05908203125 1.48 127.08674621582 14919.6650390625 7.48 129.065933227539 16939.873046875 8.49 129.10237121582 7230.80224609375 3.62 129.56950378418 3229.58862304688 1.62 131.117965698242 30788.45703125 15.43 133.050811767578 7192.8984375 3.61 133.060806274414 179811.671875 90.14 138.091247558594 16915.5078125 8.48 143.117614746094 6017.39697265625 3.02 154.09748840332 199481.4375 100 154.110397338867 6653.892578125 3.34 155.015762329102 4930.830078125 2.47 155.081466674805 134560.96875 67.46 155.117370605469 11757.0791015625 5.89 157.133438110352 94024.890625 47.13 172.10791015625 36266.9609375 18.18 182.092483520508 98820.796875 49.54 182.128387451172 56813.08203125 28.48 183.076568603516 32172.50390625 16.13 183.112655639648 61549.1640625 30.85 185.128265380859 24880.546875 12.47 186.087173461914 34429.53125 17.26 187.071228027344 90435.7109375 45.34 189.123641967773 17734.556640625 8.89 200.103057861328 19847.759765625 9.95 200.138961791992 14177.5244140625 7.11 204.097778320312 75055.6953125 37.63 208.096878051758 5119.6318359375 2.57 210.124572753906 14695.6591796875 7.37 225.123199462891 4797.7587890625 2.41 245.35807800293 3679.95971679688 1.84 299.171508789062 68947.8515625 34.56 RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 101.071365356445 281855.375 20.7 101.206703186035 3570.3681640625 0.26 102.055252075195 27374.044921875 2.01 108.080657958984 4892.19140625 0.36 110.096794128418 54158.46875 3.98 110.366577148438 3414.05200195312 0.25 112.076057434082 25181.931640625 1.85 112.1123046875 27374.921875 2.01 120.065795898438 58136.41796875 4.27 122.827262878418 3484.9326171875 0.26 128.107086181641 210197.671875 15.44 129.102355957031 82072.0234375 6.03 130.049896240234 16937.451171875 1.24 138.091171264648 7357.27392578125 0.54 142.122650146484 7350.7763671875 0.54 155.117385864258 29359.177734375 2.16 157.097015380859 3848.41821289062 0.28 173.128433227539 1361521.5 100 185.092910766602 3295.83618164062 0.24 187.14387512207 13825.490234375 1.02 189.085006713867 4207.75341796875 0.31 196.677001953125 3836.27905273438 0.28 201.123336791992 135561.265625 9.96 201.141998291016 4870.205078125 0.36 207.098205566406 13862.3974609375 1.02 219.133499145508 21399.53125 1.57 221.113983154297 5093.689453125 0.37 241.118682861328 6213.60546875 0.46 259.129089355469 6648.86767578125 0.49 302.170257568359 15380.2099609375 1.13 RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 423 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 129.365707397461 3141.83325195312 52.63 155.72932434082 2785.9228515625 46.67 190.997634887695 3309.103515625 55.44 323.039398193359 5969.2158203125 100 RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 XCMS groupid (grpid): 429 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071594238281 18136.025390625 100 111.771446228027 2785.8037109375 15.36 117.990272521973 2784.25244140625 15.35 156.076690673828 14272.5439453125 78.7 165.825180053711 2898.11499023438 15.98 202.852157592773 3820.03295898438 21.06 255.132080078125 4374.06005859375 24.12 309.125244140625 6484.82861328125 35.76 RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648 XCMS groupid (grpid): 443 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.055389404297 43917.640625 27.43 116.071266174316 3441.60864257812 2.15 120.066108703613 6721.34130859375 4.2 130.049896240234 44563.1484375 27.84 140.071151733398 4148.013671875 2.59 140.829498291016 3129.73681640625 1.96 148.060455322266 145551.5625 90.92 157.133605957031 146843.640625 91.73 157.146484375 5521.52978515625 3.45 171.14924621582 160079.421875 100 184.060195922852 4940.064453125 3.09 185.09196472168 5715.46435546875 3.57 185.128387451172 36109.0546875 22.56 199.144058227539 17213.208984375 10.75 201.087432861328 12005.2353515625 7.5 203.150924682617 6211.09521484375 3.88 219.097793579102 77444.078125 48.38 227.102386474609 3936.34204101562 2.46 233.113830566406 20265.533203125 12.66 298.115844726562 3825.31762695312 2.39 332.199829101562 3429.04418945312 2.14 RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 102.055374145508 34924.125 6.12 115.054656982422 6235.50390625 1.09 117.057525634766 7535.74072265625 1.32 117.070014953613 3981.421875 0.7 118.06526184082 3313.49340820312 0.58 130.050109863281 5298.71533203125 0.93 130.065170288086 154406.5 27.04 132.08088684082 241756.265625 42.34 132.654556274414 3404.462890625 0.6 142.065338134766 21583.1640625 3.78 144.080795288086 226135.8125 39.61 146.03205871582 3363.439453125 0.59 148.061050415039 5300.45068359375 0.93 159.091644287109 570973.625 100 160.075546264648 34526.1875 6.05 170.059982299805 211147.203125 36.98 172.07551574707 4901.2236328125 0.86 182.887130737305 3075.35620117188 0.54 185.055389404297 3717.88793945312 0.65 187.143936157227 3376.67846679688 0.59 188.070907592773 6617.0166015625 1.16 194.829803466797 3063.95654296875 0.54 200.221343994141 3180.76538085938 0.56 271.107147216797 3924.17333984375 0.69 290.107299804688 6318.23876953125 1.11 292.225799560547 2910.02954101562 0.51 299.102294921875 15727.2548828125 2.75 317.113159179688 89027.9609375 15.59 326.211242675781 3113.96240234375 0.55 347.064605712891 3606.46557617188 0.63 RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 XCMS groupid (grpid): 451 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 109.028854370117 77211.3671875 100 112.417579650879 2861.51879882812 3.71 116.994819641113 14928.2919921875 19.33 120.833572387695 2670.53662109375 3.46 124.93717956543 4491.90380859375 5.82 127.038955688477 18605.169921875 24.1 140.010711669922 17025.10546875 22.05 142.948211669922 6705.46044921875 8.68 145.049789428711 6557.4921875 8.49 162.45671081543 3080.2978515625 3.99 163.060287475586 22311.455078125 28.9 164.930374145508 42782.25390625 55.41 173.020812988281 63736.734375 82.55 178.944793701172 22036.150390625 28.54 215.009567260742 14709.431640625 19.05 218.967132568359 51529.28515625 66.74 236.957992553711 29484.544921875 38.19 244.980163574219 4468.62158203125 5.79 261.036590576172 47865.4765625 61.99 273.154998779297 3246.16064453125 4.2 276.924835205078 5296.65771484375 6.86 316.950531005859 7445.36279296875 9.64 335.071899414062 3603.01391601562 4.67 RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 XCMS groupid (grpid): 479 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 101.071464538574 86710.421875 15.64 102.055419921875 16750.51171875 3.02 106.050262451172 326808.28125 58.94 110.024299621582 4180.4189453125 0.75 111.054672241211 4446.888671875 0.8 112.03987121582 15317.3837890625 2.76 113.071136474609 5033.79931640625 0.91 113.107872009277 7782.1552734375 1.4 119.027214050293 5185.5869140625 0.94 120.065795898438 47101.57421875 8.49 124.076080322266 8508.0908203125 1.53 124.112075805664 3781.13989257812 0.68 129.065963745117 336905.34375 60.76 130.049957275391 153014.78125 27.6 133.06120300293 4344.95849609375 0.78 136.039505004883 41360.9375 7.46 136.061737060547 77739.6875 14.02 138.090881347656 25728.29296875 4.64 141.066192626953 19321.017578125 3.48 141.10237121582 25214.966796875 4.55 152.106796264648 44305.04296875 7.99 154.049896240234 38068.2109375 6.87 155.117980957031 19165.912109375 3.46 157.060729980469 32097.42578125 5.79 169.133544921875 71929.4453125 12.97 171.075973510742 31011.087890625 5.59 173.128509521484 4554.48291015625 0.82 175.070938110352 34309.6171875 6.19 182.044403076172 6395.119140625 1.15 183.112976074219 83536.6484375 15.07 196.144378662109 554486.625 100 197.128356933594 462486.3125 83.41 199.071243286133 54419.57421875 9.81 200.055435180664 47453.04296875 8.56 200.139434814453 25883.7109375 4.67 201.124267578125 5971.03466796875 1.08 211.107833862305 49542.984375 8.93 214.154830932617 220224.4375 39.72 216.097778320312 174523.84375 31.47 217.081726074219 241583.046875 43.57 219.135192871094 7421.40869140625 1.34 224.13932800293 100327.328125 18.09 225.122940063477 34235.1484375 6.17 228.133651733398 48658.98046875 8.78 234.107971191406 83230.9140625 15.01 242.149429321289 16705.0546875 3.01 243.133178710938 7099.02587890625 1.28 311.170501708984 15094.2666015625 2.72 312.156188964844 22827.654296875 4.12 329.181121826172 67683.03125 12.21 330.1669921875 13961.8564453125 2.52 RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 488 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 102.055854797363 3649.76806640625 0.58 105.000877380371 21843.5390625 3.46 105.978240966797 16929.64453125 2.68 114.001205444336 5401.21875 0.86 115.332595825195 2863.03198242188 0.45 117.995635986328 6680.578125 1.06 120.929710388184 3742.619140625 0.59 122.027206420898 630996.9375 100 129.065841674805 5467.37353515625 0.87 130.049880981445 89298.3984375 14.15 133.97380065918 3322.43627929688 0.53 147.075790405273 4942.33642578125 0.78 153.065643310547 21011.271484375 3.33 155.081329345703 15498.724609375 2.46 159.021469116211 4183.79833984375 0.66 166.08576965332 15743.5009765625 2.5 177.983581542969 3330.93481445312 0.53 177.998931884766 94394.7890625 14.96 181.060760498047 15360.033203125 2.43 182.955184936523 3090.01928710938 0.49 185.037857055664 70349.6328125 11.15 186.021575927734 4229.36962890625 0.67 187.98405456543 6168.15185546875 0.98 195.025466918945 167427.5 26.53 196.985687255859 3185.62890625 0.5 199.071365356445 32294.99609375 5.12 200.077560424805 3179.97290039062 0.5 205.993682861328 15178.85546875 2.41 214.438735961914 3650.29370117188 0.58 223.020294189453 87710.484375 13.9 231.043258666992 262361.84375 41.58 255.20866394043 3233.64282226562 0.51 265.029479980469 3436.65844726562 0.54 289.030517578125 27543.3359375 4.37 335.035797119141 7070.41162109375 1.12 352.061828613281 13867.8984375 2.2 RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 513 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 100.039588928223 12111.5087890625 4.67 107.049629211426 4299.3486328125 1.66 110.023170471191 3329.40161132812 1.28 113.107704162598 4920.34716796875 1.9 116.034530639648 7970.45849609375 3.07 116.070457458496 3458.05126953125 1.33 116.985847473145 13577.693359375 5.23 119.073257446289 52893.6640625 20.38 130.049957275391 20132.3671875 7.76 133.060897827148 144405.171875 55.65 134.060043334961 17994.07421875 6.93 134.981506347656 5619.01708984375 2.17 135.068466186523 23966.64453125 9.24 138.09162902832 13969.5419921875 5.38 141.102188110352 37979.31640625 14.64 143.118011474609 7567.67626953125 2.92 147.076568603516 19166.4921875 7.39 155.117233276367 6305.6201171875 2.43 156.102005004883 36974.96875 14.25 158.013305664062 4057.98681640625 1.56 165.070190429688 5099.9306640625 1.97 171.112991333008 4143.97216796875 1.6 173.092239379883 15757.16796875 6.07 179.085739135742 7024.31640625 2.71 181.064788818359 5268.21240234375 2.03 181.101837158203 5614.2802734375 2.16 183.080139160156 12282.3447265625 4.73 183.113555908203 29961.744140625 11.55 184.096923828125 12666.150390625 4.88 187.075881958008 4133.361328125 1.59 187.142852783203 3805.51293945312 1.47 188.072265625 11006.3916015625 4.24 189.04345703125 4672.9296875 1.8 191.085342407227 22742.767578125 8.76 194.072357177734 13341.189453125 5.14 195.080490112305 19792.763671875 7.63 201.123229980469 259482.203125 100 207.079467773438 39465.890625 15.21 209.096343994141 56589.96875 21.81 210.067993164062 4406.3505859375 1.7 211.075164794922 20023.044921875 7.72 213.090377807617 18122.58984375 6.98 215.072402954102 3484.60229492188 1.34 219.079452514648 26361.6953125 10.16 221.060852050781 4412.328125 1.7 222.067459106445 3540.63134765625 1.36 223.074951171875 7758.408203125 2.99 224.080169677734 7972.9208984375 3.07 225.090362548828 25800.498046875 9.94 229.083251953125 3768.3662109375 1.45 229.118225097656 12735.6953125 4.91 230.070190429688 5364.15283203125 2.07 235.075057983398 126146.1484375 48.61 237.090667724609 160906.78125 62.01 239.069213867188 14495.7060546875 5.59 240.101486206055 4774.25439453125 1.84 241.085800170898 46825.71484375 18.05 242.118072509766 7847.2568359375 3.02 248.07975769043 6978.37646484375 2.69 248.124008178711 5452.91552734375 2.1 252.101409912109 75927.4921875 29.26 253.086029052734 26955.53515625 10.39 254.117233276367 172187.140625 66.36 256.095886230469 16094.89453125 6.2 256.129821777344 3579.3505859375 1.38 257.084869384766 6229.66748046875 2.4 263.070037841797 17579.080078125 6.77 265.084991455078 22661.712890625 8.73 269.128082275391 117529.4765625 45.29 270.111968994141 75451.5546875 29.08 271.095458984375 6631.2734375 2.56 280.097412109375 8217.4287109375 3.17 281.081176757812 37312.8984375 14.38 281.109832763672 5784.72265625 2.23 283.096374511719 65701.3984375 25.32 298.107055664062 90345.890625 34.82 299.091491699219 8044.08203125 3.1 300.122497558594 13494.9658203125 5.2 315.133636474609 233480.109375 89.98 316.117401123047 35712.87890625 13.76 319.153411865234 5623.4189453125 2.17 327.087799072266 5716.10888671875 2.2 343.513671875 4175.29833984375 1.61 344.113220214844 18831.517578125 7.26 361.139190673828 34313.515625 13.22 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 515 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.071388244629 21639.20703125 9.06 102.055397033691 133039.03125 55.68 116.071235656738 6828.22705078125 2.86 120.065765380859 130987.234375 54.82 130.049713134766 31560.658203125 13.21 140.070526123047 15615.0712890625 6.53 142.122497558594 13916.052734375 5.82 143.118209838867 4314.509765625 1.81 148.060516357422 5441.0029296875 2.28 152.107116699219 3751.466796875 1.57 170.118240356445 7807.0615234375 3.27 185.091690063477 8135.95751953125 3.4 187.144073486328 89444.8828125 37.43 197.12907409668 16842.912109375 7.05 213.086547851562 81395.3359375 34.06 215.138931274414 238945.421875 100 231.097518920898 133114.140625 55.71 231.119110107422 6252.3779296875 2.62 231.143371582031 3239.9208984375 1.36 242.328903198242 3181.13891601562 1.33 243.133941650391 51009.54296875 21.35 249.107604980469 10863.931640625 4.55 RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 XCMS groupid (grpid): 518 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.313407897949 6955.587890625 2.46 103.620452880859 5906.43359375 2.09 119.049507141113 64195.64453125 22.75 120.495223999023 7355.00341796875 2.61 123.044242858887 108771.984375 38.55 124.589881896973 6751.685546875 2.39 136.07568359375 282181.375 100 147.044326782227 42011.515625 14.89 152.85009765625 7171.017578125 2.54 165.054473876953 226403.40625 80.23 182.081146240234 131745.671875 46.69 215.139312744141 8024.45361328125 2.84 216.112915039062 12873.7197265625 4.56 216.143112182617 8893.7724609375 3.15 351.907806396484 7833.08203125 2.78 362.615264892578 7317.9599609375 2.59 RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 XCMS groupid (grpid): 537 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.532424926758 3462.68896484375 100 117.139762878418 3111.56518554688 89.86 141.411041259766 2775.10424804688 80.14 159.579620361328 2853.40112304688 82.4 165.934677124023 2729.99926757812 78.84 RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 100.076095581055 4223.64794921875 4.36 101.071472167969 21753.130859375 22.46 102.05534362793 50440.78515625 52.09 104.107398986816 47196.265625 48.74 110.071533203125 4443.50634765625 4.59 114.220054626465 3213.68969726562 3.32 116.03475189209 3196.67041015625 3.3 117.10285949707 6121.96826171875 6.32 118.086524963379 16217.6533203125 16.75 125.000282287598 4368.8046875 4.51 129.066009521484 18012.0546875 18.6 130.04997253418 96838.703125 100 131.118087768555 30397.408203125 31.39 133.060836791992 42877.125 44.28 134.044967651367 25365.65625 26.19 136.039611816406 6515.16064453125 6.73 138.091369628906 3963.455078125 4.09 143.117660522461 5864.55029296875 6.06 147.076461791992 83375.03125 86.1 148.060440063477 4635.51611328125 4.79 155.119430541992 3334.48291015625 3.44 164.034393310547 3762.45971679688 3.89 164.381927490234 3705.5849609375 3.83 166.0859375 4228.22705078125 4.37 181.061477661133 14544.5859375 15.02 182.04411315918 6492.74072265625 6.7 183.112747192383 29747.037109375 30.72 185.055297851562 24151.201171875 24.94 198.331970214844 3221.4560546875 3.33 199.071716308594 14453.8740234375 14.93 200.139236450195 3833.708984375 3.96 201.123031616211 18128.90625 18.72 203.066314697266 4801.16162109375 4.96 208.095642089844 3760.8115234375 3.88 211.107971191406 7991.84423828125 8.25 212.102645874023 5930.95654296875 6.12 215.139282226562 55490.32421875 57.3 226.081939697266 4692.2080078125 4.85 227.065521240234 37410.06640625 38.63 228.050659179688 14183.55078125 14.65 228.134399414062 6825.44970703125 7.05 229.118469238281 7639.3603515625 7.89 243.133636474609 7807.06982421875 8.06 244.092803955078 65509.8125 67.65 245.076950073242 60033.27734375 61.99 258.109161376953 24368.775390625 25.16 262.103668212891 46524.4375 48.04 272.436157226562 3337.22216796875 3.45 370.075561523438 3940.17626953125 4.07 375.224273681641 4388.0234375 4.53 RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 596 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.766708374023 3929.609375 7.41 117.806762695312 3366.19604492188 6.35 118.686012268066 3622.3388671875 6.83 123.743171691895 3217.89379882812 6.07 125.071006774902 5570.35595703125 10.5 128.317962646484 2899.56469726562 5.47 136.075881958008 20010.845703125 37.73 155.045272827148 3647.17114257812 6.88 165.054244995117 5754.60986328125 10.85 167.081008911133 6179.26220703125 11.65 175.066543579102 3524.22631835938 6.64 185.092147827148 53042.44140625 100 196.061447143555 4606.38916015625 8.68 213.08674621582 5382.7021484375 10.15 279.134704589844 22566.8359375 42.54 317.111999511719 7535.61669921875 14.21 359.123138427734 5193.3125 9.79 RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 116.995132446289 136892.984375 1.66 124.999984741211 42946.36328125 0.52 136.999877929688 238328.71875 2.89 140.010681152344 93211.8828125 1.13 140.528503417969 8499.00390625 0.1 155.010330200195 8256080.5 100 173.020904541016 679665.5625 8.23 173.036026000977 18195.396484375 0.22 178.950942993164 31425.779296875 0.38 196.037170410156 44366.0078125 0.54 201.402801513672 7493.45556640625 0.09 211.03645324707 526844.25 6.38 213.640502929688 9425.62890625 0.11 216.965560913086 144223.203125 1.75 229.04704284668 521291.78125 6.31 234.9765625 620313.9375 7.51 247.057693481445 135150.9375 1.64 291.002990722656 192032.71875 2.33 309.012908935547 35465.66796875 0.43 311.400085449219 10430.2568359375 0.13 376.881713867188 8704.376953125 0.11 RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 XCMS groupid (grpid): 618 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 136.061737060547 186923.140625 67.72 137.045791625977 276035.78125 100 149.350723266602 2960.25122070312 1.07 155.559341430664 3138.55590820312 1.14 207.745498657227 2866.4462890625 1.04 305.455352783203 3670.34033203125 1.33 RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 625 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 29241.109375 5.9 104.053215026855 36839.7578125 7.44 109.02864074707 18452.52734375 3.72 111.270988464355 3561.50805664062 0.72 116.052536010742 3233.939453125 0.65 116.070777893066 13699.947265625 2.77 126.055152893066 96099.703125 19.4 127.451728820801 3604.42553710938 0.73 130.050262451172 4331.92431640625 0.87 132.102096557617 40127.29296875 8.1 138.054977416992 495429.3125 100 143.08235168457 5169.75390625 1.04 144.0654296875 110722.25 22.35 144.076126098633 5807.7001953125 1.17 159.075912475586 12614.484375 2.55 161.074722290039 4780.4208984375 0.96 163.027908325195 3617.16259765625 0.73 168.065414428711 104829.1171875 21.16 171.076583862305 7918.15283203125 1.6 173.12809753418 6250.19384765625 1.26 179.168167114258 3541.37573242188 0.71 186.075805664062 92374.96875 18.65 187.071105957031 19836.36328125 4 189.06901550293 20552.5390625 4.15 189.086181640625 6041.65234375 1.22 201.086990356445 23055.71875 4.65 270.140502929688 3485.42749023438 0.7 276.108459472656 36373.86328125 7.34 293.534423828125 3759.82836914062 0.76 302.942840576172 3783.8955078125 0.76 344.885498046875 3337.09936523438 0.67 RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 641 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.072120666504 3460.662109375 2.89 130.050003051758 23700.412109375 19.76 143.118316650391 6467.0634765625 5.39 147.076400756836 57435.73046875 47.89 171.114654541016 3607.89379882812 3.01 187.107620239258 12488.6435546875 10.41 212.347091674805 2953.01245117188 2.46 227.102462768555 13762.5078125 11.47 244.129257202148 119940.1875 100 291.886047363281 3740.046875 3.12 299.767974853516 4064.77465820312 3.39 RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 651 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 101.071632385254 21183.01171875 8.79 110.024345397949 4356.50732421875 1.81 115.050491333008 95092.8828125 39.44 115.058029174805 5113.0302734375 2.12 125.035163879395 3798.44970703125 1.58 128.03466796875 7057.6240234375 2.93 129.066192626953 14344.888671875 5.95 132.076797485352 241117.15625 100 136.039596557617 19952.20703125 8.27 138.091293334961 7483.42236328125 3.1 139.050628662109 14222.2255859375 5.9 139.131530761719 3395.9853515625 1.41 153.06575012207 6803.0126953125 2.82 156.076614379883 6305.38037109375 2.62 164.034301757812 8484.1953125 3.52 167.044952392578 8397.5390625 3.48 170.983276367188 3608.68090820312 1.5 181.060546875 27577.30859375 11.44 182.129257202148 23290.46875 9.66 183.112838745117 27057.6171875 11.22 183.282043457031 3755.23095703125 1.56 184.071365356445 23913.513671875 9.92 185.092208862305 13970.9443359375 5.79 198.087966918945 5590.96142578125 2.32 201.086441040039 5095.77099609375 2.11 209.055572509766 59876.9453125 24.83 211.107772827148 12975.3623046875 5.38 213.087799072266 5400.66064453125 2.24 215.114074707031 5145.68017578125 2.13 220.108795166016 14700.2373046875 6.1 221.093078613281 4728.6259765625 1.96 226.082061767578 96564.5859375 40.05 226.604354858398 3716.79638671875 1.54 237.134994506836 4390.27392578125 1.82 238.118011474609 13940.3623046875 5.78 243.108535766602 103141.328125 42.78 263.102355957031 24783.052734375 10.28 266.114227294922 19456.26953125 8.07 279.144805908203 32799.67578125 13.6 280.128326416016 29510.955078125 12.24 283.140472412109 6341.9501953125 2.63 285.156372070312 5746.60009765625 2.38 303.174591064453 3790.90161132812 1.57 304.180053710938 17383.96875 7.21 308.125305175781 15675.556640625 6.5 324.118499755859 8504.177734375 3.53 325.152770996094 6104.4619140625 2.53 342.175933837891 6313.189453125 2.62 372.336669921875 3619.55493164062 1.5 382.172210693359 4940.5458984375 2.05 RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 XCMS groupid (grpid): 661 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055618286133 3558.69995117188 20.47 120.081420898438 3910.62768554688 22.49 132.10188293457 4685.72998046875 26.95 139.996002197266 3161.169921875 18.18 164.107666015625 5133.0185546875 29.52 169.504211425781 3314.57250976562 19.06 230.140182495117 3358.00244140625 19.31 241.255187988281 3994.02172851562 22.97 243.135986328125 4222.09765625 24.28 339.154357910156 17388.83984375 100 387.176788330078 4423.681640625 25.44 RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 664 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071411132812 46732.83203125 5.16 102.055374145508 88983.625 9.83 103.054443359375 24983.80859375 2.76 105.530052185059 3419.52978515625 0.38 110.183616638184 3628.88647460938 0.4 120.081016540527 905217.25 100 129.066268920898 31941.962890625 3.53 130.049987792969 396376.3125 43.79 131.049407958984 5914.91162109375 0.65 147.076416015625 280807.375 31.02 172.265274047852 3955.26342773438 0.44 186.091079711914 48435.109375 5.35 195.076812744141 14915.5986328125 1.65 204.101287841797 5574.19091796875 0.62 206.006805419922 3512.30712890625 0.39 213.086929321289 7143.0380859375 0.79 223.071517944336 24099.07421875 2.66 231.111724853516 4500.54296875 0.5 240.097366333008 25176.005859375 2.78 241.081497192383 67114.1484375 7.41 249.123306274414 153377.234375 16.94 258.108184814453 74684.1171875 8.25 276.116180419922 4201.1201171875 0.46 277.118377685547 22414.9140625 2.48 410.809265136719 3803.65478515625 0.42 RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808 XCMS groupid (grpid): 678 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 107.576271057129 4735.4990234375 0.59 109.07649230957 21691.41796875 2.68 110.071670532227 13312.728515625 1.65 112.021759033203 87364.3046875 10.8 114.037368774414 16917.806640625 2.09 115.541198730469 3385.00244140625 0.42 121.469749450684 3152.97924804688 0.39 122.07152557373 6929.45947265625 0.86 126.233474731445 3327.49194335938 0.41 127.032577514648 527242.625 65.2 128.040374755859 808653.5 100 129.048263549805 64529.76171875 7.98 129.066558837891 4622.013671875 0.57 136.077026367188 5215.736328125 0.64 136.086959838867 22264.021484375 2.75 137.094802856445 40026.484375 4.95 138.102523803711 30174.3828125 3.73 139.032348632812 74597.046875 9.22 140.118377685547 5621.3935546875 0.7 141.04801940918 154674.65625 19.13 142.019592285156 3923.31298828125 0.49 155.081085205078 37450.2578125 4.63 158.311553955078 3326.94677734375 0.41 160.030166625977 29954.84375 3.7 160.364395141602 3934.6845703125 0.49 164.08171081543 7851.50390625 0.97 167.027648925781 17623.96875 2.18 168.05908203125 4920.30078125 0.61 170.07453918457 172543.546875 21.34 182.092407226562 422166.375 52.21 184.107681274414 29921.416015625 3.7 185.037811279297 103199.3671875 12.76 192.237030029297 4258.80029296875 0.53 214.064086914062 41890.56640625 5.18 215.072387695312 30280.93359375 3.74 216.080032348633 273273.9375 33.79 429.138336181641 53041.6484375 6.56 429.190673828125 6378.42626953125 0.79 RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 699 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 114.550689697266 3498.04321289062 3.12 126.055046081543 4136.9013671875 3.69 198.05632019043 3261.10668945312 2.91 211.105438232422 20831.2734375 18.6 238.933578491211 3566.369140625 3.18 308.157409667969 49625.7265625 44.32 308.725555419922 3355.22119140625 3 391.194641113281 36035.12109375 32.18 419.187896728516 22114.62890625 19.75 436.216918945312 111983.46875 100 RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 XCMS groupid (grpid): 705 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 132.101959228516 26250.365234375 82.02 147.764419555664 3555.626953125 11.11 173.128616333008 14910.4609375 46.59 219.134216308594 19101.32421875 59.68 237.121032714844 7274.22998046875 22.73 241.079193115234 6411.599609375 20.03 272.117065429688 3352.75439453125 10.48 338.132080078125 19161.25 59.87 434.605041503906 3691.54809570312 11.53 437.200073242188 32005.328125 100 RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 739 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 9.16 104.049896240234 3122.90185546875 7.56 116.335182189941 3076.12817382812 7.45 116.576026916504 2942.82885742188 7.12 173.128372192383 19179.625 46.43 183.460662841797 3233.1337890625 7.83 452.1904296875 41310.8359375 100 RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 757 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 112.037246704102 77182.6015625 4.57 150.591278076172 5008.4482421875 0.3 153.052520751953 54224.6796875 3.21 194.079025268555 6284.025390625 0.37 224.089447021484 78458.5234375 4.65 242.099761962891 1689058.875 100 RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 XCMS groupid (grpid): 759 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 102.055290222168 25408.091796875 7.69 114.073616027832 4833.80419921875 1.46 115.087074279785 4629.81689453125 1.4 116.070701599121 7154.1357421875 2.16 118.086708068848 16256.9169921875 4.92 120.065902709961 45274.0078125 13.7 127.086898803711 6351.52294921875 1.92 129.102325439453 330451.9375 100 130.050109863281 20902.541015625 6.33 139.086563110352 4282.58251953125 1.3 141.065887451172 19794.552734375 5.99 143.081634521484 4180.470703125 1.27 145.060836791992 12183.693359375 3.69 155.082183837891 6239.6240234375 1.89 155.117782592773 16064.8671875 4.86 157.097106933594 126526.3125 38.29 159.076431274414 88771.7109375 26.86 169.824691772461 3394.9814453125 1.03 173.09196472168 47060.4453125 14.24 175.107482910156 14841.31640625 4.49 183.076766967773 6105.44970703125 1.85 183.113021850586 14382.08203125 4.35 187.071426391602 43003.76171875 13.01 187.107849121094 41273.53125 12.49 191.102890014648 6334.61572265625 1.92 215.102142333984 27825.716796875 8.42 252.097564697266 4154.2255859375 1.26 262.139984130859 4305.97509765625 1.3 270.107604980469 18771.7109375 5.68 272.124145507812 107939.2109375 32.66 274.102722167969 5811.99951171875 1.76 288.119079589844 46286.41015625 14.01 359.028900146484 14643.9267578125 4.43 RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 787 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055328369141 22602.8671875 8.37 103.568260192871 3338.787109375 1.24 109.02855682373 5442.65234375 2.02 116.07088470459 19897.814453125 7.37 117.074157714844 4382.4052734375 1.62 126.055374145508 51406.1171875 19.04 127.058456420898 22398.7109375 8.3 130.050048828125 22067.697265625 8.17 138.054916381836 269978.96875 100 139.058486938477 126771.1875 46.96 144.065582275391 61227.703125 22.68 145.069046020508 33886.6875 12.55 148.060440063477 91076.7421875 33.73 149.064071655273 26683.80078125 9.88 168.065292358398 40215.578125 14.9 169.069198608398 34653.2890625 12.84 186.076416015625 39170.015625 14.51 187.079940795898 24879.5 9.22 301.139862060547 19206.294921875 7.11 302.141815185547 33403.7578125 12.37 360.640808105469 4196.35400390625 1.55 480.125091552734 3905.12133789062 1.45 RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908 XCMS groupid (grpid): 812 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 112.050857543945 12582074 100 244.092895507812 124155.421875 0.99 294.906677246094 6473.75732421875 0.05 RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946 XCMS groupid (grpid): 830 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 101.02392578125 4665.49853515625 0.46 102.05541229248 139830.640625 13.9 108.044906616211 7338.142578125 0.73 109.028587341309 34949.8125 3.47 110.060516357422 4515.4990234375 0.45 114.055053710938 8607.400390625 0.86 116.070930480957 143212.125 14.24 126.055122375488 382392.125 38.01 127.039169311523 22511.798828125 2.24 130.049911499023 114702.28125 11.4 136.169921875 4170.79638671875 0.41 138.054992675781 1006045.75 100 144.065567016602 271017.65625 26.94 148.060394287109 530132.8125 52.69 150.054046630859 3918.6318359375 0.39 168.065612792969 182116.0625 18.1 186.076141357422 123048.53125 12.23 197.289779663086 4408.47607421875 0.44 219.09797668457 7606.20068359375 0.76 230.102798461914 9371.7431640625 0.93 239.558517456055 4159.935546875 0.41 258.096801757812 15609.2587890625 1.55 291.118927001953 8675.626953125 0.86 301.139556884766 84987.3046875 8.45 302.220367431641 3734.84155273438 0.37 329.133361816406 18578.4765625 1.85 332.25048828125 4750.3056640625 0.47 342.581665039062 3982.03881835938 0.4 376.824645996094 3809.353515625 0.38 RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 840 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 106.049766540527 6611.89404296875 0.52 110.071022033691 19734.185546875 1.56 113.020729064941 9306.251953125 0.74 136.075790405273 30731.45703125 2.43 138.054565429688 21605.92578125 1.71 167.347625732422 4180.2548828125 0.33 180.837631225586 3948.50952148438 0.31 184.057907104492 8015.86474609375 0.63 208.058547973633 55579.5703125 4.39 226.046966552734 7511.52294921875 0.59 226.068435668945 155661.140625 12.3 236.14729309082 4748.50634765625 0.38 279.094757080078 26303.89453125 2.08 298.089416503906 625621.25 49.43 323.121215820312 485592.5 38.36 351.116119384766 216191.140625 17.08 368.143646240234 8117.44580078125 0.64 369.126617431641 931572.6875 73.6 452.164489746094 61435.125 4.85 480.157287597656 16194.7509765625 1.28 498.169281005859 1265792.25 100 RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558 XCMS groupid (grpid): 843 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.034912109375 5403.05908203125 0.28 118.08659362793 4443.796875 0.23 137.045791625977 1921419.375 100 231.170379638672 79803.1953125 4.15