Mercurial > repos > computational-metabolomics > mspurity_createdatabase
view test-data/createMSP_output_av_all.msp @ 4:3d36a391612c draft
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cbbd708ea1e93b1b1643f6bf6da72af65ffd9950"
author | computational-metabolomics |
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date | Mon, 10 Aug 2020 08:41:22 -0400 |
parents | f52287a06c02 |
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RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 XCMS groupid (grpid): 12 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 126.53768157959 2499.31469726562 0.5 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 14 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.999992370605 67035.0703125 0.63 113.03479385376 10613844.25 100 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016609191895 4434.369140625 2.81 116.070896148682 157547.453125 100 116.107261657715 6152.61499023438 3.91 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102035522461 338114.46875 100 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.035266876221 290341.673828125 4.45 112.050743103027 12029.1610107422 0.18 119.035442352295 200743.407226562 3.08 137.045837402344 6519742.5 100 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 110.060352325439 34625.283203125 7.61 138.054901123047 455046.234375 100 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 49 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.035133361816 4197.11962890625 0.87 111.032066345215 3606.22302246094 0.75 111.038753509521 22056.884765625 4.56 120.031585693359 3442.69409179688 0.71 120.038921356201 14920.083984375 3.08 131.267166137695 2650.74243164062 0.55 137.396865844727 3584.59228515625 0.74 138.050010681152 483746.53125 100 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 51 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 108.959754943848 2408.8056640625 0.05 114.089179992676 568595.515625 10.75 140.06812286377 5286829.375 100 143.032638549805 2735.88037109375 0.05 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 62 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 100.021862030029 18680.7416992188 1.56 108.055770874023 9930.2236328125 0.83 118.06534576416 13944.4609375 1.17 128.070503234863 21271.6337890625 1.78 130.049789428711 3144.66137695312 0.26 130.086532592773 3415.60205078125 0.29 146.028373718262 7016.0517578125 0.59 146.059921264648 10817.2392578125 0.91 146.117546081543 1193844 100 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 101.071311950684 3386.74780273438 0.1 102.055267333984 4384.31787109375 0.13 103.054622650146 211069.8828125 6.36 119.049335479736 3319974.875 100 120.011459350586 3004.84851074219 0.09 129.070129394531 3654.64453125 0.11 130.050025939941 67427.23828125 2.03 130.086265563965 95351.70703125 2.87 147.043975830078 940372.3125 28.32 147.112724304199 9610.06469726562 0.29 160.075386047363 7738.67065429688 0.23 160.076179504395 3540.6630859375 0.11 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 66 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.001239776611 494904.296875 28.13 102.037693023682 32286.736328125 1.84 102.055305480957 25863.833984375 1.47 102.902954101562 2297.19018554688 0.13 103.082748413086 2655.95483398438 0.15 120.011615753174 1759045.5 100 122.01634979248 2559.43994140625 0.15 130.050086975098 16121.740234375 0.92 130.086097717285 5192.6826171875 0.3 131.052658081055 3329.10791015625 0.19 131.053466796875 4939.97802734375 0.28 131.089218139648 4804.13818359375 0.27 131.089935302734 3828.04296875 0.22 133.019264221191 32773.8134765625 1.86 134.02668762207 3603.13940429688 0.2 134.027465820312 5199.03125 0.3 148.042625427246 1528721.5625 86.91 157.48600769043 2885.98486328125 0.16 160.701766967773 2493.13793945312 0.14 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 104.016593933105 35712.279296875 1.48 109.031856536865 23852.3662109375 0.99 110.097152709961 2624.76928710938 0.11 111.011154174805 2415346 100 112.343109130859 2894.3193359375 0.12 113.01549911499 5338.9716796875 0.22 115.005714416504 3792.97241210938 0.16 116.986122131348 54931.22265625 2.27 120.011371612549 254724.15625 10.55 121.015331268311 3790.49938964844 0.16 121.028656005859 78045.68359375 3.23 121.038391113281 5323.67114257812 0.22 121.065780639648 3160.08813476562 0.13 125.026542663574 18349.87890625 0.76 129.021514892578 76939.79296875 3.19 131.049354553223 7661.98791503906 0.32 132.047546386719 5366.337890625 0.22 134.026878356934 154087.6953125 6.38 134.996475219727 54266.62109375 2.25 136.622482299805 2669.64990234375 0.11 140.001815795898 5908.6142578125 0.24 149.026321411133 1661629.9375 68.79 152.037406921387 23825.5322265625 0.99 153.007194519043 11686.4731445312 0.48 158.012702941895 18203.15625 0.75 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 68 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055404663086 2102817.74414062 29.74 104.053256988525 7070166.28125 100 105.000953674316 163845.359375 2.32 105.037208557129 269623.984375 3.81 122.007400512695 14145.4965820312 0.2 133.031852722168 4773374.58984375 67.51 150.027221679688 17690.6416015625 0.25 150.038208007812 13696.380859375 0.19 150.058143615723 855957.834960938 12.11 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 107.085746765137 9505.548828125 0.42 108.019435882568 11101.5715332031 0.49 110.035232543945 821798 36.3 116.986114501953 5402.39453125 0.24 128.04557800293 186179.359375 8.22 134.996383666992 6738.5830078125 0.3 135.030151367188 10761.2744140625 0.48 136.01416015625 548141.125 24.21 153.04069519043 2264089.75 100 153.127258300781 12641.9697265625 0.56 154.024642944336 1115687.625 49.28 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.071617126465 233920.765625 49.26 111.068431854248 75318.78125 15.86 111.075000762939 474849.578125 100 157.080718994141 80493.08203125 16.95 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 77 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 102.091789245605 36397.75 12.2 107.244758605957 2121.91967773438 0.71 110.071487426758 4605.98937988281 1.54 112.079177856445 4014.5673828125 1.35 112.087253570557 135874.2734375 45.55 113.071388244629 4898.7001953125 1.64 115.08674621582 2881.50634765625 0.97 116.070934295654 40194.537109375 13.47 131.929992675781 2230.50756835938 0.75 141.065773010254 8455.18334960938 2.83 154.506774902344 2119.57861328125 0.71 158.092407226562 298314.3125 100 158.153930664062 75786.8203125 25.41 158.583435058594 2426.4375 0.81 159.07698059082 3112.70642089844 1.04 159.090621948242 2369.67138671875 0.79 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 XCMS groupid (grpid): 88 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 113.554153442383 2184.888671875 0.2 140.266235351562 2726.23486328125 0.25 164.930236816406 1078114.4375 100 165.09033203125 2780.28442382812 0.26 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 89 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.054641723633 223038.375 4.22 105.04483795166 33739.1015625 0.64 107.049537658691 8096.30053710938 0.15 109.065132141113 162532.046875 3.07 119.049369812012 2385580.5 45.13 121.064964294434 132913.046875 2.51 123.04419708252 5286076.5 100 137.0595703125 109032.796875 2.06 147.043975830078 1008241.625 19.07 164.0703125 23256.6977539062 0.44 165.054550170898 263223.46875 4.98 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 107.060688018799 14660.7255859375 0.26 109.076351165771 923208.21875 16.61 124.087059020996 5558419.25 100 125.071048736572 100519.60546875 1.81 126.102546691895 26511.75390625 0.48 152.082061767578 7487.27587890625 0.13 153.064727783203 5492.046875 0.1 153.06559753418 15973.048828125 0.29 153.074935913086 12192.38671875 0.22 170.092346191406 1250927.875 22.51 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 106 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 105.042713165283 16808.7358398438 1.11 119.994201660156 3506.71118164062 0.23 132.053298950195 6451.77587890625 0.43 133.037307739258 324738.65625 21.5 134.069061279297 18188.61328125 1.2 139.946014404297 3551.38818359375 0.24 160.047637939453 14908.2802734375 0.99 160.048583984375 23262.9453125 1.54 161.032402038574 5563.55102539062 0.37 178.058639526367 1510599.6875 100 182.990447998047 3695.43188476562 0.24 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054626464844 90547.6875 1.36 107.049423217773 74543.10546875 1.12 109.065078735352 77452.88671875 1.17 118.065284729004 85867.380859375 1.29 119.049385070801 2422319.75 36.47 121.064929962158 103105.48046875 1.55 123.044235229492 4009931.625 60.37 136.075675964355 6642431.25 100 137.059692382812 46709.8984375 0.7 147.043960571289 1402341.625 21.11 165.054588317871 2636735 39.7 182.081047058105 262947.3671875 3.96 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 XCMS groupid (grpid): 127 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 115.086891174316 12369.7568359375 8.02 116.070854187012 90257.0703125 58.5 118.086570739746 154277.84765625 100 129.102462768555 14589.509765625 9.46 130.086441040039 16181.8889160156 10.49 133.097732543945 11934.60546875 7.74 143.117973327637 42723.603515625 27.69 144.113090515137 38923.36328125 25.23 158.09294128418 10558.861328125 6.84 172.108360290527 9562.09716796875 6.2 183.845306396484 3709.67822265625 2.4 189.122100830078 29789.7734375 19.31 189.123382568359 82376.6484375 53.39 189.135848999023 52375.484375 33.95 189.136917114258 98533.8515625 63.87 189.159866333008 3757.07299804688 2.44 207.453216552734 2729.31713867188 1.77 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:192.07 | RT:121.8 | grpid:134 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 134 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:194.034 | RT:45.4 | grpid:136 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 136 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 103.315864562988 2078.95581054688 57.1 125.504974365234 2372.77172851562 65.17 141.887588500977 2384.751953125 65.5 146.027267456055 2972.51196289062 81.64 158.080490112305 2836.72119140625 77.91 158.081451416016 3618.328125 99.38 194.03254699707 3640.81140136719 100 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 143 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 117.042625427246 5699.3125 0.28 117.987670898438 69695.6328125 3.37 123.095741271973 2928.32397460938 0.14 127.032516479492 12711.5666503906 0.62 132.053337097168 38099.525390625 1.84 140.045013427734 2847.90087890625 0.14 140.994979858398 36973.73828125 1.79 142.598937988281 2839.74487304688 0.14 146.361755371094 2998.41796875 0.15 154.03507232666 12881.8227539062 0.62 155.018844604492 3944.63305664062 0.19 182.029487609863 5125.34423828125 0.25 183.013626098633 4026.23034667969 0.19 200.040573120117 2066456.25 100 207.421112060547 3210.24487304688 0.16 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 XCMS groupid (grpid): 150 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 116.071044921875 14099.0009765625 4.1 132.101974487305 343618 100 157.133575439453 56453.6533203125 16.43 161.096313476562 8885.09887695312 2.59 203.152633666992 15789.306640625 4.6 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 103.039379119873 13124.6179199219 2.13 117.074264526367 58102.080078125 9.42 126.055145263672 55148.140625 8.94 138.054885864258 67726.322265625 10.98 144.065483093262 24073.7080078125 3.9 144.101837158203 81904.890625 13.28 145.049514770508 242301.34375 39.28 204.122970581055 616905.6875 100 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 XCMS groupid (grpid): 158 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:214.0624 | RT:55.4 | grpid:172 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 XCMS groupid (grpid): 172 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:218.1384 | RT:89.6 | grpid:180 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 218.138656616211 253796.811523438 100 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 182 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 105.063270568848 4203.001953125 0.19 110.096893310547 4522.54443359375 0.21 112.11270904541 5338.60205078125 0.24 116.986259460449 5649.759765625 0.26 117.065921783447 4423.58276367188 0.2 119.085418701172 4587.7412109375 0.21 121.101333618164 5698.80517578125 0.26 126.091411590576 18157.0063476562 0.83 128.10718536377 111406.86328125 5.09 132.101951599121 2189822.5 100 133.101219177246 5414.54345703125 0.25 155.117767333984 24587.1943359375 1.12 161.132385253906 6279.27978515625 0.29 172.096343994141 31113.580078125 1.42 172.097229003906 28655.04296875 1.31 173.12841796875 984785.375 44.97 180.904510498047 3674.49365234375 0.17 201.123176574707 136627.3984375 6.24 202.754135131836 3789.76586914062 0.17 203.142929077148 100537.1796875 4.59 219.133995056152 205882.671875 9.4 219.17414855957 312209.53125 14.26 222.249847412109 3721.74389648438 0.17 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 XCMS groupid (grpid): 199 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 109.063594818115 4099.17810058594 0.09 110.071586608887 4586480.375 100 111.055381774902 18864.41796875 0.41 112.08727645874 31349.716796875 0.68 116.070880889893 101813.242431641 2.22 122.071449279785 664034.8125 14.48 124.086784362793 4749.31494140625 0.1 128.031921386719 62183.078125 1.36 136.086959838867 35043.9541015625 0.76 138.06615447998 42256.64453125 0.92 146.071044921875 82355.41015625 1.8 148.086982727051 6629.76416015625 0.14 152.08179473877 235479.046875 5.13 156.076751708984 1840110.9375 40.12 164.081802368164 586130.234375 12.78 166.09748840332 7788.17895507812 0.17 180.076683044434 166536.2109375 3.63 181.1083984375 398499.609375 8.69 185.092224121094 28311.791015625 0.62 192.076904296875 107753.48046875 2.35 198.087097167969 63362.185546875 1.38 209.103118896484 71219.1015625 1.55 209.104988098145 47095.048828125 1.03 210.087188720703 797584.71875 17.39 227.113609313965 227937.2578125 4.97 227.117202758789 127066.21484375 2.77 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 114.055229187012 60647.390625 5.43 114.09167098999 29566.265625 2.65 116.070781707764 20710.4228515625 1.85 118.086490631104 98936.8671875 8.86 124.075782775879 78477.671875 7.03 126.091487884521 17345.4731445312 1.55 138.091117858887 16997.80859375 1.52 142.086242675781 627497.8125 56.2 170.081008911133 41052.947265625 3.68 183.11270904541 120098.7890625 10.76 229.154571533203 1116581.9453125 100 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 XCMS groupid (grpid): 206 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 144.102348327637 9560.11743164062 14.77 166.047752380371 12590.408203125 19.46 171.065002441406 47139.09375 72.85 230.138198852539 64708.8984375 100 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 209 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 111.466903686523 3197.19702148438 12.37 116.07112121582 3271.9736328125 12.66 116.427024841309 2544.30590820312 9.85 118.086345672607 25840.970703125 100 132.357925415039 2541.77392578125 9.84 134.190277099609 2779.22607421875 10.76 179.655456542969 2593.84716796875 10.04 185.16487121582 8175.68310546875 31.64 231.170913696289 13019.9536132812 50.38 242.216293334961 3109.39599609375 12.03 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.055374145508 51696.87890625 22.8 120.065715789795 226702.9609375 100 130.049911499023 45556.30859375 20.1 132.101989746094 29734.6357421875 13.12 142.122772216797 8058.5205078125 3.55 187.143997192383 16553.251953125 7.3 215.139053344727 44730.51171875 19.73 233.149711608887 37191.212890625 16.41 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 XCMS groupid (grpid): 234 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 104.992706298828 378396.8125 100 104.999923706055 7185.41552734375 1.9 134.019111633301 14298.7292480469 3.78 146.019165039062 4753.09130859375 1.26 162.950744628906 3319.13793945312 0.88 164.879348754883 2862.37036132812 0.76 171.35090637207 2969.00439453125 0.78 183.394256591797 2706.86157226562 0.72 186.895538330078 3287.81958007812 0.87 186.912002563477 72985.9140625 19.29 186.995803833008 4622.62060546875 1.22 204.922698974609 55473.91796875 14.66 216.667694091797 2451.92456054688 0.65 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 235 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.847290039062 7233.47998046875 0.35 103.039363861084 10410.1005859375 0.51 113.034893035889 2059466.625 100 115.039226531982 50216.791015625 2.44 127.821929931641 6439.4697265625 0.31 133.049758911133 65999.25390625 3.2 137.333404541016 5343.7626953125 0.26 149.172576904297 5415.865234375 0.26 158.082015991211 5685.69775390625 0.28 183.691345214844 6732.88623046875 0.33 245.16056060791 18422.296875 0.89 269.657653808594 5373.13623046875 0.26 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 XCMS groupid (grpid): 238 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 100.075996398926 13907.2685546875 1.41 101.071376800537 78530.54296875 7.97 101.107837677002 13021.5205078125 1.32 102.055397033691 10497.6481933594 1.06 105.111312866211 3550.4013671875 0.36 111.054954528809 3121.79370117188 0.32 111.055686950684 4715.681640625 0.48 112.087310791016 33766.8388671875 3.43 116.070816040039 5874.92333984375 0.6 117.074378967285 4742.4384765625 0.48 117.102447509766 34718.7734375 3.52 118.086410522461 60193.091796875 6.11 127.533218383789 3126.70092773438 0.32 129.102493286133 114568.01953125 11.62 129.113304138184 16345.7446289062 1.66 130.049964904785 912668.53125 92.58 130.08634185791 160788.3125 16.31 130.096298217773 5541.70068359375 0.56 137.720031738281 2940.19921875 0.3 138.091659545898 3917.65002441406 0.4 138.102615356445 11640.97265625 1.18 144.558670043945 3019.34936523438 0.31 147.076385498047 985817.1875 100 147.112739562988 188613.15625 19.13 156.300552368164 3563.12890625 0.36 158.09228515625 3452.87084960938 0.35 162.474563598633 2948.10424804688 0.3 171.07585144043 4631.97448730469 0.47 172.887664794922 3349.94604492188 0.34 173.957077026367 3202.59350585938 0.32 175.118850708008 4633.72509765625 0.47 175.700073242188 2696.47802734375 0.27 177.550689697266 3003.36254882812 0.3 182.128219604492 12645.0830078125 1.28 183.112503051758 32286.9091796875 3.28 184.344192504883 2776.12524414062 0.28 190.794464111328 3111.716796875 0.32 194.080947875977 3669.88256835938 0.37 196.987716674805 2927.38989257812 0.3 200.047790527344 22924.576171875 2.33 200.048919677734 17289.095703125 1.75 211.107360839844 5091.181640625 0.52 211.143585205078 4624.5439453125 0.47 214.018432617188 2903.59130859375 0.29 228.13404083252 31948.7939453125 3.24 228.170013427734 5492.08544921875 0.56 229.11824798584 28573.6005859375 2.9 229.15406036377 6615.69458007812 0.67 246.055038452148 17687.0541992188 1.79 246.142807006836 36884.310546875 3.74 246.180618286133 44683.25 4.53 246.202621459961 5074.580078125 0.51 262.875 3137.12841796875 0.32 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 138.091583251953 23510.8125 31.71 155.117828369141 18610.294921875 25.1 183.112762451172 74141.34765625 100 229.118713378906 15723.8720703125 21.21 247.128883361816 18937.8193359375 25.54 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 246 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 100.417434692383 3012.53979492188 0.28 102.05534362793 5758.3828125 0.54 110.071601867676 46123.9765625 4.3 112.037220001221 1072468.03125 100 112.310897827148 3575.49780273438 0.33 120.003299713135 5156.8876953125 0.48 120.065299987793 4691.2216796875 0.44 120.065902709961 10654.81640625 0.99 125.015129089355 3768.94604492188 0.35 130.047882080078 4939.74560546875 0.46 130.049179077148 4996.4912109375 0.47 132.053268432617 139582.8203125 13.02 133.037254333496 29048.3193359375 2.71 134.018768310547 11701.443359375 1.09 147.712509155273 3520.52807617188 0.33 153.063293457031 12238.2700195312 1.14 155.546905517578 4072.21923828125 0.38 157.506332397461 3476.060546875 0.32 160.048057556152 194049.171875 18.09 173.029731750488 18022.41015625 1.68 177.075286865234 3303.73095703125 0.31 178.058631896973 344922.0625 32.16 180.905288696289 3644.25463867188 0.34 187.095680236816 9869.19897460938 0.92 191.040191650391 216094.0078125 20.15 191.058059692383 6976.28173828125 0.65 191.076469421387 70589.7421875 6.58 193.122329711914 6411.677734375 0.6 196.547912597656 3137.29174804688 0.29 201.074180603027 7072.25317382812 0.66 203.089859008789 23535.162109375 2.19 203.09098815918 35861.9765625 3.34 232.069046020508 176954.0859375 16.5 249.095626831055 776862.5 72.44 256.981597900391 3960.87768554688 0.37 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 254 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 107.091743469238 2954.37670898438 3.72 107.339874267578 2320.88403320312 2.92 110.071685791016 35854.03515625 45.17 115.528038024902 2485.31811523438 3.13 120.081520080566 3132.15551757812 3.95 124.155448913574 2436.33129882812 3.07 140.068023681641 35309.353515625 44.49 141.054458618164 2880.50244140625 3.63 153.270446777344 2888.85546875 3.64 154.083778381348 21452.6298828125 27.03 156.076873779297 3850.58935546875 4.85 157.152938842773 2905.64404296875 3.66 169.125030517578 2750.21606445312 3.46 193.291427612305 2772.30908203125 3.49 200.121810913086 2855.59790039062 3.6 212.793746948242 3007.59448242188 3.79 235.118865966797 4881.416015625 6.15 253.152229309082 79373.50390625 100 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 101.07137298584 88945.23046875 22.11 101.107887268066 11458.4409179688 2.85 102.055484771729 26084.1904296875 6.48 129.065994262695 76806.580078125 19.1 129.102340698242 47012.296875 11.69 130.049964904785 364302.375 90.57 130.086372375488 29637.9765625 7.37 131.118072509766 74113.953125 18.43 132.101959228516 53785.2109375 13.37 143.117904663086 102293.5859375 25.43 147.076377868652 402224.125 100 147.112670898438 37525.787109375 9.33 157.13346862793 55436.7109375 13.78 171.112663269043 16159.1127929688 4.02 197.128387451172 91723.1875 22.8 243.133743286133 61300.603515625 15.24 260.160217285156 64525.95703125 16.04 260.196746826172 15505.5068359375 3.85 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 XCMS groupid (grpid): 278 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 17.27 104.229377746582 2670.97973632812 18.33 107.425888061523 3018.11962890625 20.72 115.45637512207 3103.68212890625 21.3 125.070919036865 7439.07629394531 51.06 126.956985473633 2508.49682617188 17.22 132.102081298828 8144.29418945312 55.9 142.271881103516 2367.89501953125 16.25 143.180847167969 2537.232421875 17.42 143.889801025391 2502.43676757812 17.18 144.065383911133 4202.63720703125 28.85 147.819519042969 3093.35034179688 21.23 153.460296630859 2812.95043945312 19.31 157.270568847656 2616.5419921875 17.96 162.07625579834 5481.19189453125 37.62 171.07600402832 5756.02001953125 39.51 181.097015380859 4316.86547851562 29.63 199.107887268066 14568.2543945312 100 215.066757202148 2878.05126953125 19.76 263.089477539062 2743.9130859375 18.83 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 282 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 100.917579650879 5901.88012695312 8.09 114.893154144287 26118.32421875 35.8 116.069046020508 2184.07983398438 2.99 120.003452301025 51449.279296875 70.52 120.011451721191 4107.23486328125 5.63 120.842704772949 2651.08349609375 3.63 128.03197479248 6840.337890625 9.38 132.053787231445 2915.28295898438 4 132.306900024414 2790.7412109375 3.82 143.819931030273 2752.82299804688 3.77 150.013809204102 3940.181640625 5.4 159.014289855957 11402.33984375 15.63 164.029335021973 14976.8408203125 20.53 168.126541137695 2528.20141601562 3.47 177.02466583252 51129.326171875 70.08 178.974731445312 4436.08532714844 6.08 191.040214538574 42986.630859375 58.92 191.076782226562 12744.0219726562 17.47 203.040618896484 12391.6337890625 16.98 205.05598449707 3205.2880859375 4.39 207.014587402344 72961.2890625 100 207.033981323242 5734.98291015625 7.86 207.05184173584 14531.7172851562 19.92 218.967933654785 9198.8681640625 12.61 221.051002502441 15606.8374023438 21.39 265.072769165039 5121.220703125 7.02 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 298 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 104.992702484131 2385384.125 100 112.895988464355 53725.052734375 2.25 113.738670349121 3244.43115234375 0.14 115.773323059082 2838.77758789062 0.12 123.003398895264 4121.5126953125 0.17 130.049285888672 3339.44555664062 0.14 135.772277832031 3055.81420898438 0.13 146.019088745117 20828.4692382812 0.87 148.2451171875 3183.01879882812 0.13 154.949859619141 3207.18774414062 0.13 170.042404174805 13054.3935546875 0.55 176.162475585938 3204.0498046875 0.13 176.406677246094 3311.90942382812 0.14 176.992706298828 5391.88793945312 0.23 186.912040710449 34291.3681640625 1.44 186.995277404785 71035.099609375 2.98 192.990707397461 8688.34057617188 0.36 204.922706604004 23608.8330078125 0.99 252.058502197266 5009.93701171875 0.21 269.039306640625 5043.013671875 0.21 269.085510253906 8565.349609375 0.36 269.111618041992 15797.35546875 0.66 273.454193115234 2715.39135742188 0.11 276.519256591797 3091.81103515625 0.13 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.076290130615 15373.1440429688 2.1 110.07160949707 5794.01782226562 0.79 112.087249755859 249888.84375 34.2 115.086818695068 27925.59375 3.82 116.070880889893 383195.171875 52.45 125.071502685547 6160.11779785156 0.84 127.050369262695 6405.94409179688 0.88 128.070724487305 5714.35791015625 0.78 130.097694396973 15292.7739257812 2.09 138.055046081543 6695.54516601562 0.92 140.081733703613 37654.05078125 5.15 151.12313079834 15857.6005859375 2.17 157.108329772949 91780.6484375 12.56 158.092407226562 96465.91796875 13.2 167.11833190918 5960.1396484375 0.82 168.990600585938 9701.21533203125 1.33 172.985542297363 6796.45141601562 0.93 175.118927001953 405866.296875 55.55 181.986015319824 16487.8764648438 2.26 192.11311340332 10794.48046875 1.48 194.129043579102 12971.6772460938 1.78 195.112998962402 81582.58203125 11.17 196.09642791748 30589.373046875 4.19 199.996185302734 3998.71301269531 0.55 209.139106750488 5358.55688476562 0.73 212.139236450195 4401.76123046875 0.6 213.123260498047 226357.9765625 30.98 213.143684387207 5190.94213867188 0.71 226.118835449219 8838.80078125 1.21 237.134162902832 4934.0205078125 0.68 238.117828369141 50502.14453125 6.91 254.160888671875 76172.712890625 10.43 255.14493560791 201649.6171875 27.6 272.171432495117 730590.25 100 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 115.086799621582 4384.91125488281 3.04 157.133560180664 144051.40234375 100 161.092239379883 101951.368164062 70.77 171.149185180664 83047.671875 57.65 175.107788085938 28340.4921875 19.67 185.128562927246 53323.5327148438 37.02 199.144134521484 8823.5625 6.13 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 311 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055404663086 50160.4453125 61.35 103.058689117432 30321.7890625 37.09 130.049987792969 81759.015625 100 131.053558349609 65911.845703125 80.62 148.060333251953 60141.9609375 73.56 149.063926696777 48054.1865234375 58.78 168.065742492676 7964.74584960938 9.74 242.085220336914 16946.2666015625 20.73 260.095977783203 11718.8095703125 14.33 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 XCMS groupid (grpid): 313 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:280.0487 | RT:70.5 | grpid:315 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 315 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 116.98596572876 61798.4921875 36.7 120.081001281738 11129.6591796875 6.61 122.500762939453 2979.67431640625 1.77 123.669364929199 2818.08227539062 1.67 124.297996520996 2718.25439453125 1.61 126.041282653809 2491.48876953125 1.48 134.996688842773 50228.63671875 29.83 135.49528503418 2877.74267578125 1.71 135.777297973633 2776.31372070312 1.65 136.076446533203 2825.89599609375 1.68 140.002098083496 10751.1904296875 6.39 149.023277282715 8917.1533203125 5.3 150.026840209961 13717.3823242188 8.15 153.006996154785 5331.53100585938 3.17 158.012390136719 19069.6362304688 11.33 165.993629455566 13241.3037109375 7.86 169.017456054688 13469.8449707031 8 176.023086547852 3675.767578125 2.18 181.017181396484 10685.3251953125 6.35 183.033027648926 11589.2138671875 6.88 183.073997497559 4341.4931640625 2.58 184.004425048828 64257.958984375 38.16 187.028060913086 20497.5346679688 12.17 189.010116577148 3022.36352539062 1.79 192.031799316406 21062.65234375 12.51 192.032958984375 60132.24609375 35.71 194.048889160156 30368.8994140625 18.04 196.004333496094 4326.826171875 2.57 197.012634277344 5415.9453125 3.22 199.02751159668 3031.81616210938 1.8 201.04370880127 17200.8422851562 10.22 202.015258789062 14707.4057617188 8.73 206.012451171875 10541.4848632812 6.26 207.019973754883 17314.962890625 10.28 208.028656005859 6188.95556640625 3.68 209.879653930664 2802.0390625 1.66 210.043609619141 38763.333984375 23.02 212.058746337891 31749.2138671875 18.86 214.049499511719 3524.46118164062 2.09 216.12255859375 3983.77563476562 2.37 220.028350830078 27485.8828125 16.32 224.022994995117 39214.3447265625 23.29 225.031646728516 4745.40576171875 2.82 226.31071472168 2903.41137695312 1.72 232.589385986328 3353.01708984375 1.99 233.060745239258 14478.4443359375 8.6 235.027847290039 17812.7006835938 10.58 235.075042724609 10675.3815917969 6.34 238.038345336914 112116.19140625 66.58 242.033256530762 26456.486328125 15.71 247.039764404297 10463.0517578125 6.21 252.053573608398 3761.64624023438 2.23 253.038848876953 11243.70703125 6.68 256.048934936523 168380.69140625 100 257.906707763672 2842.23803710938 1.69 258.058746337891 2875.9072265625 1.71 260.416839599609 3550.6279296875 2.11 261.0546875 50311.10546875 29.88 274.060211181641 10396.4326171875 6.17 279.065093994141 38826.17578125 23.06 279.905609130859 3107.13793945312 1.85 280.049163818359 13564.6298828125 8.06 280.126480102539 3986.17358398438 2.37 302.081359863281 12904.4560546875 7.66 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 XCMS groupid (grpid): 320 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 101.264610290527 2750.7802734375 0.33 103.054683685303 29620.525390625 3.51 119.951507568359 2629.16333007812 0.31 120.081024169922 843602.5625 100 134.044914245605 4878.39013671875 0.58 143.130569458008 2861.20629882812 0.34 150.797470092773 2805.65991210938 0.33 153.656585693359 2774.79541015625 0.33 153.720336914062 3543.21435546875 0.42 157.364059448242 2556.23803710938 0.3 189.584426879883 3025.72802734375 0.36 196.631576538086 2650.54321289062 0.31 221.813919067383 2534.84301757812 0.3 239.329803466797 2676.6943359375 0.32 267.996520996094 2868.07666015625 0.34 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 329 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.039367675781 34832.5 1.31 110.035217285156 114180.3125 4.3 110.071636199951 9775.0302734375 0.37 115.039245605469 143172.0625 5.39 128.045837402344 25904.94140625 0.98 133.049606323242 164647.703125 6.2 136.014129638672 190198.140625 7.16 153.040679931641 2656807.5 100 154.024673461914 285199.78125 10.73 154.037750244141 3651.73815917969 0.14 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 332 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:292.1947 | RT:44.8 | grpid:346 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 XCMS groupid (grpid): 346 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:294.1544 | RT:92.7 | grpid:350 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 100.039585113525 9444.572265625 2.1 100.112510681152 4955.95324707031 1.1 112.039520263672 31905.9140625 7.1 127.039150238037 61312.3046875 13.64 128.107162475586 42391.6171875 9.43 132.102005004883 103454.9296875 23.01 138.054862976074 10511.0197753906 2.34 143.057632446289 38482.171875 8.56 144.101860046387 65653.876953125 14.6 145.049560546875 9926.17553710938 2.21 156.065551757812 4761.87841796875 1.06 161.068237304688 45802.732421875 10.19 164.107009887695 19570.392578125 4.35 168.101844787598 17490.9350585938 3.89 170.117294311523 17648.171875 3.93 182.117782592773 6638.52709960938 1.48 194.117576599121 10761.9438476562 2.39 210.112579345703 30784.28515625 6.85 212.128120422363 113259.09375 25.19 230.138610839844 449533.796875 100 248.149200439453 51917.765625 11.55 258.133483886719 262517.1796875 58.4 276.143981933594 282184.421875 62.77 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 353 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.055332183838 142006.7578125 1.76 103.047687530518 8375.70458984375 0.1 103.054668426514 268094.84375 3.32 120.080982208252 8079321.5 100 130.049942016602 198549.390625 2.46 131.049301147461 36250.283203125 0.45 138.368667602539 5218.921875 0.06 148.060356140137 534186.1875 6.61 148.891082763672 5547.021484375 0.07 177.852951049805 5688.75244140625 0.07 186.091201782227 6964.56787109375 0.09 249.123100280762 17289.486328125 0.21 256.870849609375 6559.6240234375 0.08 260.092071533203 5487.70556640625 0.07 277.120513916016 6250.375 0.08 288.727630615234 5923.0712890625 0.07 295.128723144531 58788.61328125 0.73 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 354 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 104.107410430908 45445.0532226562 28.44 110.071598052979 51516.23046875 32.24 120.003589630127 9061.71264648438 5.67 123.053497314453 3491.818359375 2.19 134.01887512207 106217.15625 66.47 136.075775146484 159790.208984375 100 151.047775268555 36674.7578125 22.95 152.031753540039 35819.25 22.42 164.930152893066 28944.359375 18.11 169.058418273926 38966.01171875 24.39 169.094543457031 6104.97998046875 3.82 180.001739501953 3172.265625 1.99 180.903884887695 14926.0913085938 9.34 253.0791015625 5362.046875 3.36 280.089813232422 7840.12280273438 4.91 281.073699951172 8634.50512695312 5.4 298.06755065918 7433.56958007812 4.65 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 XCMS groupid (grpid): 369 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 111.092044830322 3689.33081054688 1.1 116.070919036865 336741.171875 100 159.112739562988 52682.78515625 15.64 167.081245422363 3685.39794921875 1.09 167.082145690918 4190.14318847656 1.24 171.07633972168 4355.65686035156 1.29 185.092567443848 8349.00219726562 2.48 187.107933044434 19301.447265625 5.73 189.086318969727 22890.203125 6.8 203.102607727051 91094.42578125 27.05 213.087280273438 7243.43408203125 2.15 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 373 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071464538574 18300.72265625 15.38 110.023998260498 48480.4204101562 40.75 113.107967376709 3844.98352050781 3.23 124.03946685791 13353.3503417969 11.22 124.075870513916 5861.478515625 4.93 127.050140380859 4493.58642578125 3.78 129.066055297852 4448.10009765625 3.74 129.102584838867 12039.0185546875 10.12 130.049987792969 118967.69140625 100 131.045135498047 25015.6328125 21.03 138.091522216797 15838.521484375 13.31 141.065841674805 13160.8203125 11.06 141.102478027344 16653.923828125 14 143.118049621582 114683.799316406 96.4 147.076370239258 63123.45703125 53.06 152.03392791748 4913.28955078125 4.13 152.070350646973 12275.3500976562 10.32 155.04541015625 5225.84326171875 4.39 155.118179321289 7250.77001953125 6.09 156.02904510498 104355.20703125 87.72 157.097358703613 9219.17309570312 7.75 158.092620849609 18440.1302490234 15.5 169.060928344727 6712.3115234375 5.64 170.044723510742 58722.150390625 49.36 171.112854003906 12748.3640136719 10.72 172.071853637695 12358.83984375 10.39 173.055656433105 101685.10546875 85.47 182.129089355469 23088.28125 19.41 183.112991333008 70923.25 59.62 186.087554931641 6614.74169921875 5.56 187.071189880371 61023.685546875 51.29 190.082206726074 87795.796875 73.8 199.107192993164 6823.1240234375 5.74 200.139785766602 12713.0029296875 10.69 204.097816467285 67561.6640625 56.79 211.107727050781 19553.7563476562 16.44 223.107292175293 15609.9038085938 13.12 228.134773254395 16161.6909179688 13.58 258.145492553711 12506.9262695312 10.51 261.076461791992 5600.09375 4.71 285.155197143555 19601.1606445312 16.48 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 379 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 102.055488586426 3576.6201171875 2.29 106.050338745117 60478.6015625 38.68 112.64949798584 2889.20166015625 1.85 114.09162902832 24265.951171875 15.52 116.034889221191 3464.34204101562 2.22 116.070892333984 42441.279296875 27.14 118.086521148682 12694.5551757812 8.12 120.065841674805 5843.3857421875 3.74 125.10701751709 6236.45361328125 3.99 125.107727050781 4460.64892578125 2.85 143.08162689209 16575.1611328125 10.6 145.061111450195 4047.91162109375 2.59 155.118011474609 5382.689453125 3.44 155.11897277832 3734.548828125 2.39 157.060935974121 24250.25 15.51 159.112808227539 156353.765625 100 159.113739013672 3697.47241210938 2.36 161.092155456543 34923.1943359375 22.34 166.177749633789 2888.244140625 1.85 171.077407836914 4816.36328125 3.08 173.128448486328 89239.515625 57.08 175.071128845215 43445.947265625 27.79 183.112617492676 4955.513671875 3.17 187.107650756836 12120.2392578125 7.75 189.087104797363 19462.6240234375 12.45 193.081977844238 92993.50390625 59.48 198.921890258789 3008.00170898438 1.92 201.123252868652 39084.212890625 25 202.244415283203 3381.41357421875 2.16 205.11808013916 20551.8833007812 13.14 207.097396850586 3845.00024414062 2.46 208.270767211914 3350.55541992188 2.14 219.135238647461 3163.32836914062 2.02 255.378860473633 3034.83129882812 1.94 270.143188476562 3606.33642578125 2.31 276.966583251953 3468.1474609375 2.22 304.058044433594 3342.54663085938 2.14 304.39501953125 3399.11840820312 2.17 309.902038574219 3108.3212890625 1.99 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 381 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 118.766929626465 2792.95947265625 0.21 133.049362182617 4987.00708007812 0.38 155.031463623047 6253.12939453125 0.48 155.032363891602 3902.88134765625 0.3 156.391296386719 3223.2578125 0.25 173.128509521484 4659.6298828125 0.36 174.131927490234 11407.2829589844 0.88 175.022644042969 1303447.25 100 193.032424926758 3446.2578125 0.26 193.298492431641 2871.95751953125 0.22 194.809097290039 2825.58129882812 0.22 216.04899597168 19431.1591796875 1.49 294.689575195312 3187.49096679688 0.24 307.064880371094 112655.33203125 8.64 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 390 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 112.037281036377 85147.5859375 27.02 136.075698852539 6109.5654296875 1.94 140.068290710449 10018.8166503906 3.18 150.052665710449 61469.9375 19.51 211.104759216309 13888.5063476562 4.41 221.125801086426 5436.90771484375 1.73 239.136528015137 118789.87890625 37.69 310.173461914062 315141.34375 100 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 102.055355072021 50134.0400390625 6.1 107.04927444458 12013.4572753906 1.46 119.049381256104 147124.9453125 17.91 120.052787780762 10326.5603027344 1.26 121.065071105957 11237.3334960938 1.37 123.044284820557 212768.369140625 25.91 125.071075439453 5314.79223632812 0.65 130.049957275391 172159.390625 20.96 131.053672790527 29080.9599609375 3.54 136.075721740723 821289.8125 100 137.060760498047 3881.92492675781 0.47 137.079208374023 93793.65625 11.42 147.043998718262 117812.943359375 14.34 147.076271057129 46299.0361328125 5.64 148.079872131348 27249.5419921875 3.32 153.065826416016 16059.1528320312 1.96 165.054618835449 473759.9296875 57.68 182.081199645996 298031.328125 36.29 202.086204528809 92862.9609375 11.31 208.105644226074 6027.32958984375 0.73 212.064224243164 40951.513671875 4.99 247.107452392578 206649.390625 25.16 248.09130859375 111737.50390625 13.61 294.09651184082 75939.826171875 9.25 311.131500244141 43559.3193359375 5.3 311.137954711914 3476.56726074219 0.42 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 397 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 35.51 101.695213317871 3385.59912109375 28.32 119.048828125 4152.005859375 34.74 123.044132232666 3785.5224609375 31.67 124.907073974609 4038.091796875 33.78 126.253456115723 3662.13037109375 30.64 130.359146118164 3944.45581054688 33 136.075408935547 7209.80151367188 60.32 145.595932006836 3384.28491210938 28.31 150.716735839844 4027.36254882812 33.69 165.054832458496 11952.9467773438 100 182.080932617188 4217.93798828125 35.29 183.308929443359 3979.28833007812 33.29 190.214126586914 3634.75854492188 30.41 275.897308349609 4505.84912109375 37.7 285.324310302734 4988.541015625 41.73 313.157730102539 5351.81689453125 44.77 324.759063720703 3623.89794921875 30.32 329.386474609375 3902.72241210938 32.65 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 100.000617980957 2764.93823242188 1.39 101.071342468262 52776.33203125 26.46 110.060340881348 24591.759765625 12.33 111.924682617188 2987.87060546875 1.5 113.071136474609 3521.54345703125 1.77 113.107749938965 4745.8115234375 2.38 116.03458404541 7157.07080078125 3.59 118.086532592773 152523.0625 76.46 124.039489746094 95420.796875 47.83 124.0751953125 5830.203125 2.92 125.355590820312 2952.05908203125 1.48 127.08674621582 14919.6650390625 7.48 129.065933227539 16939.873046875 8.49 129.102073669434 5174.90893554688 2.59 129.56950378418 3229.58862304688 1.62 131.118225097656 17803.7077636719 8.92 133.050811767578 7192.8984375 3.61 133.060806274414 179811.671875 90.14 138.091178894043 11768.0251464844 5.9 141.065505981445 5540.62353515625 2.78 141.102127075195 18097.263671875 9.07 141.112274169922 3000.49243164062 1.5 143.117965698242 4690.75146484375 2.35 145.060546875 39804.20703125 19.95 154.09748840332 199481.4375 100 154.110397338867 6653.892578125 3.34 155.015762329102 4930.830078125 2.47 155.081466674805 134560.96875 67.46 155.117683410645 9135.45166015625 4.58 155.152099609375 3026.45239257812 1.52 157.133438110352 94024.890625 47.13 158.092193603516 6244.7109375 3.13 169.060424804688 5067.861328125 2.54 170.044631958008 96956.9140625 48.6 172.10791015625 36266.9609375 18.18 178.415512084961 2798.56494140625 1.4 182.092483520508 98820.796875 49.54 182.128387451172 56813.08203125 28.48 183.076568603516 32172.50390625 16.13 183.112602233887 49895.705078125 25.01 185.128265380859 24880.546875 12.47 186.08716583252 24211.0078125 12.14 187.071311950684 88360.20703125 44.29 189.123641967773 17734.556640625 8.89 196.948913574219 2996.55834960938 1.5 200.103057861328 19847.759765625 9.95 200.139114379883 16344.5825195312 8.19 201.124221801758 4613.8994140625 2.31 204.097801208496 76574.49609375 38.39 208.096878051758 5119.6318359375 2.57 210.124572753906 14695.6591796875 7.37 211.107757568359 18789.5859375 9.42 225.123199462891 4797.7587890625 2.41 228.134841918945 26519.537109375 13.29 245.35807800293 3679.95971679688 1.84 255.133773803711 6747.7666015625 3.38 272.159423828125 10641.6845703125 5.33 299.171508789062 68947.8515625 34.56 317.116455078125 4209.64306640625 2.11 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 101.071388244629 143180.492919922 20.61 102.055271148682 24799.04296875 3.57 110.071514129639 4683.70764160156 0.67 110.096813201904 52555.44140625 7.56 112.075988769531 34526.7607421875 4.97 112.112503051758 26669.7333984375 3.84 113.071197509766 4852.32629394531 0.7 118.086502075195 21080.421875 3.03 120.065803527832 56865.564453125 8.19 128.107093811035 220110.3671875 31.68 129.102348327637 93544.12890625 13.46 130.049896240234 14120.724609375 2.03 130.086334228516 207334.921875 29.84 138.09105682373 10252.4157714844 1.48 141.065902709961 4718.63427734375 0.68 142.122779846191 7076.05712890625 1.02 144.102104187012 3472.76672363281 0.5 155.117156982422 16230.1065673828 2.34 155.118110656738 19353.3371582031 2.79 157.097038269043 24982.0411376953 3.6 159.076553344727 9673.98974609375 1.39 173.128372192383 694732.190429688 100 175.107643127441 98712.125 14.21 183.112533569336 5188.830078125 0.75 185.092224121094 11217.31640625 1.61 187.144203186035 13531.6088867188 1.95 201.123428344727 75863.087890625 10.92 203.102951049805 40584.607421875 5.84 207.097984313965 13394.4077148438 1.93 219.133766174316 27715.28515625 3.99 224.080978393555 4571.36254882812 0.66 258.145965576172 26688.8759765625 3.84 302.170928955078 15033.4965820312 2.16 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 423 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 323.039337158203 9602.89892578125 100 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 XCMS groupid (grpid): 429 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:332.1813 | RT:65.9 | grpid:443 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 102.05542755127 26123.17578125 50.58 157.133659362793 51649.9677734375 100 233.113418579102 43267.4111328125 83.77 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 102.055393218994 28924.8486328125 15.37 115.054626464844 5557.07958984375 2.95 117.057487487793 6078.82861328125 3.23 130.05005645752 4868.30004882812 2.59 130.065124511719 96286.6640625 51.16 132.081016540527 81510.7309570312 43.31 142.065338134766 23379.9931640625 12.42 144.080947875977 76872.9123535156 40.85 159.091697692871 188204.9296875 100 160.075492858887 27109.7802734375 14.4 160.094924926758 11488.8818359375 6.1 170.059936523438 126897.40625 67.43 185.055725097656 4065.85803222656 2.16 187.143844604492 3390.4921875 1.8 188.070938110352 5657.86596679688 3.01 290.107940673828 6866.68310546875 3.65 299.102325439453 15749.515625 8.37 317.112945556641 71396.86328125 37.94 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 XCMS groupid (grpid): 451 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:347.1919 | RT:78 | grpid:479 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 101.071472167969 40989.35546875 16.42 102.055446624756 14464.6982421875 5.79 106.050281524658 80382.76171875 32.2 120.065902709961 40173.86328125 16.09 129.066017150879 38798.3251953125 15.54 129.102531433105 6366.61889648438 2.55 130.050018310547 20780.3076171875 8.32 131.117980957031 47030.1105957031 18.84 133.060852050781 12427.3515625 4.98 136.06169128418 84242.04296875 33.75 138.091377258301 18406.2822265625 7.37 147.076324462891 25436.30859375 10.19 169.133491516113 34432.833984375 13.79 173.128471374512 11148.4367675781 4.47 183.112915039062 33628.2265625 13.47 187.144172668457 29905.9438476562 11.98 196.144470214844 249633.48046875 100 197.128395080566 209243.3671875 83.82 199.071243286133 18248.08203125 7.31 200.139266967773 21929.404296875 8.78 214.154937744141 81418.5380859375 32.62 216.097778320312 94867.9609375 38 217.08186340332 45287.48046875 18.14 225.123306274414 23002.673828125 9.21 228.134292602539 7546.26806640625 3.02 234.108322143555 24262.263671875 9.72 329.181365966797 16518.06640625 6.62 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055809020996 3488.69775390625 0.63 105.00089263916 16334.1181640625 2.95 105.978267669678 15953.0170898438 2.88 117.996109008789 6811.37060546875 1.23 120.081089019775 12795.6015625 2.31 122.027233123779 553120.8125 100 130.050003051758 84061.3359375 15.2 131.994018554688 4202.173828125 0.76 153.06568145752 19282.65625 3.49 155.081420898438 13185.5791015625 2.38 159.02214050293 4183.79833984375 0.76 177.999046325684 83820.31640625 15.15 181.060920715332 10014.1801757812 1.81 185.037872314453 57737.03515625 10.44 195.025619506836 156542.8203125 28.3 199.071296691895 32353.5556640625 5.85 205.994338989258 13034.6630859375 2.36 223.02042388916 75684.09375 13.68 231.043304443359 212588.828125 38.43 289.0302734375 27259.474609375 4.93 289.031494140625 22851.3984375 4.13 335.035797119141 6442.3271484375 1.16 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 513 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 515 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 101.071460723877 22447.7890625 9.82 102.055389404297 124352.671875 54.37 102.202476501465 3083.99609375 1.35 112.222114562988 3042.80590820312 1.33 116.071235656738 6828.22705078125 2.99 120.06575012207 122754.9296875 53.68 130.049751281738 29039.6904296875 12.7 140.07054901123 11533.4318847656 5.04 142.122718811035 10574.3703613281 4.62 143.118179321289 3994.87170410156 1.75 148.060852050781 4624.80590820312 2.02 152.107116699219 3751.466796875 1.64 154.849838256836 3004.14819335938 1.31 169.06022644043 4621.54443359375 2.02 170.118118286133 7709.37158203125 3.37 185.092147827148 11393.6999511719 4.98 187.144096374512 105053.1640625 45.94 197.129096984863 10520.5854492188 4.6 202.127166748047 4503.88134765625 1.97 213.086868286133 78922.734375 34.51 215.138969421387 228697.65625 100 231.097595214844 136025.984375 59.48 231.119110107422 6252.3779296875 2.73 231.143371582031 3239.9208984375 1.42 238.79475402832 3672.62524414062 1.61 242.328903198242 3181.13891601562 1.39 243.1337890625 47365.04296875 20.71 249.107627868652 8284.73291015625 3.62 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 XCMS groupid (grpid): 518 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 100.313407897949 6955.587890625 2.25 103.620452880859 5906.43359375 1.91 119.049404144287 67519.607421875 21.83 120.495223999023 7355.00341796875 2.38 123.0442237854 108176.8671875 34.98 124.589881896973 6751.685546875 2.18 136.075706481934 309278.046875 100 147.044059753418 50436.212890625 16.31 152.85009765625 7171.017578125 2.32 160.325393676758 6112.95458984375 1.98 165.054527282715 239925.640625 77.58 182.081161499023 135656.0546875 43.86 215.139312744141 8024.45361328125 2.59 216.112907409668 12928.3149414062 4.18 216.143112182617 8893.7724609375 2.88 246.316207885742 5869.61962890625 1.9 253.381652832031 6271.06396484375 2.03 351.907806396484 7833.08203125 2.53 353.493469238281 6891.98046875 2.23 362.615264892578 7317.9599609375 2.37 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 XCMS groupid (grpid): 537 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:375.1875 | RT:51.4 | grpid:551 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.071418762207 13405.0166015625 20.94 102.055389404297 19491.09765625 30.45 129.066070556641 7568.572265625 11.82 129.102325439453 13277.869140625 20.74 130.049949645996 64014.865234375 100 133.060836791992 14907.283203125 23.29 134.044883728027 8920.19677734375 13.93 138.09130859375 3732.62670898438 5.83 141.102401733398 13211.5419921875 20.64 147.076400756836 52952.89453125 82.72 148.060424804688 4422.49047851562 6.91 183.113243103027 9372.2578125 14.64 196.144485473633 17163.5512695312 26.81 197.12858581543 21672.10546875 33.85 200.139236450195 11779.333984375 18.4 201.123420715332 28117.728515625 43.92 229.118255615234 7021.28491210938 10.97 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 596 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 102.766708374023 3929.609375 7.5 117.806762695312 3366.19604492188 6.43 118.686012268066 3622.3388671875 6.91 123.743171691895 3217.89379882812 6.14 125.071136474609 12022.4211425781 22.95 128.317962646484 2899.56469726562 5.53 136.075866699219 23457.38671875 44.78 142.836349487305 3245.5166015625 6.2 147.454162597656 3399.47290039062 6.49 151.377349853516 3015.4287109375 5.76 155.045272827148 3647.17114257812 6.96 165.054244995117 5754.60986328125 10.98 167.081008911133 6179.26220703125 11.8 167.082138061523 5944.7177734375 11.35 175.066543579102 3524.22631835938 6.73 182.081329345703 4438.41357421875 8.47 185.092002868652 52388.046875 100 196.059860229492 4624.06640625 8.83 196.061447143555 4606.38916015625 8.79 211.785034179688 3312.98022460938 6.32 213.086883544922 6513.75048828125 12.43 243.112808227539 6943.72216796875 13.25 243.903228759766 3231.54345703125 6.17 279.134262084961 20368.2421875 38.88 317.111999511719 7535.61669921875 14.38 317.114227294922 13560.7890625 25.89 359.123138427734 5193.3125 9.91 359.126098632812 3799.70556640625 7.25 394.346771240234 3509.42309570312 6.7 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 100.988891601562 43947.080078125 1.04 116.995010375977 136892.984375 3.25 124.999862670898 51841.46484375 1.23 136.999862670898 251506.359375 5.98 140.010749816895 95939.6484375 2.28 155.01033782959 4206829.6328125 100 156.013954162598 17596.9311523438 0.42 157.014739990234 87486.65625 2.08 173.020874023438 343220.576416016 8.16 175.025650024414 10171.7297363281 0.24 178.950508117676 33158.3759765625 0.79 196.037071228027 49913.736328125 1.19 211.036468505859 265916.063476562 6.32 216.965675354004 142565.0078125 3.39 229.04704284668 499441.21875 11.87 231.051681518555 5354.7197265625 0.13 234.9765625 620313.9375 14.75 236.981048583984 5037.50830078125 0.12 247.057487487793 131127.1796875 3.12 291.002975463867 203816.6875 4.84 309.013046264648 24559.9672851562 0.58 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 XCMS groupid (grpid): 618 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 136.051010131836 4214.84375 1.59 136.061767578125 170576.3046875 64.29 137.045783996582 265340.859375 100 149.350723266602 2960.25122070312 1.12 152.028915405273 3706.61962890625 1.4 155.559341430664 3138.55590820312 1.18 176.857574462891 3244.943359375 1.22 191.558868408203 3635.75805664062 1.37 207.745498657227 2866.4462890625 1.08 215.409362792969 3903.9443359375 1.47 254.295944213867 4236.8359375 1.6 305.455352783203 3670.34033203125 1.38 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 625 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:414.2346 | RT:113.6 | grpid:641 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 641 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:417.2097 | RT:77.5 | grpid:651 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 651 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:422.2455 | RT:77.3 | grpid:661 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 XCMS groupid (grpid): 661 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055618286133 3558.69995117188 16.65 120.080558776855 4530.3798828125 21.19 120.081420898438 3910.62768554688 18.29 132.102210998535 3878.61560058594 18.14 139.996002197266 3161.169921875 14.79 152.552886962891 3656.74609375 17.1 164.107551574707 5284.36694335938 24.72 169.504211425781 3314.57250976562 15.5 174.759521484375 3360.31762695312 15.72 230.140182495117 3358.00244140625 15.71 241.255187988281 3994.02172851562 18.68 243.135665893555 3991.35827636719 18.67 244.20588684082 3930.2548828125 18.38 267.45654296875 4267.03759765625 19.96 339.154739379883 21379.2734375 100 387.176788330078 4423.681640625 20.69 404.268035888672 3815.27880859375 17.85 438.548736572266 3631.70874023438 16.99 442.898986816406 3885.36962890625 18.17 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 664 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:429.1368 | RT:71.2 | grpid:678 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 XCMS groupid (grpid): 678 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 109.076499938965 20519.05859375 2.96 110.071670532227 13312.728515625 1.92 112.021877288818 82710.44140625 11.93 114.024883270264 11422.1201171875 1.65 114.037540435791 11964.6186523438 1.73 122.071590423584 6520.47412109375 0.94 127.032573699951 458510.1875 66.16 128.040382385254 693019.9375 100 129.048179626465 56506.974609375 8.15 136.077072143555 5147.11962890625 0.74 136.086791992188 24540.8828125 3.54 136.087356567383 18493.7109375 2.67 137.094863891602 33973.240234375 4.9 138.102523803711 30790.3271484375 4.44 139.032348632812 76817.875 11.08 140.118263244629 5251.27661132812 0.76 141.048034667969 143918.6953125 20.77 155.08113861084 33999.640625 4.91 155.081764221191 37740.1806640625 5.45 156.059150695801 3940.05224609375 0.57 160.030166625977 29954.84375 4.32 164.081848144531 7230.33959960938 1.04 167.02766418457 7541.39672851562 1.09 168.059448242188 6491.17895507812 0.94 169.067504882812 5221.84265136719 0.75 170.074562072754 158044.640625 22.81 182.092384338379 361618.75 52.18 184.108261108398 21158.958984375 3.05 185.037742614746 78874.28125 11.38 214.064086914062 40443.91796875 5.84 215.071990966797 30502.037109375 4.4 215.07300567627 17253.7470703125 2.49 216.080032348633 236565.921875 34.14 429.136611938477 45988.427734375 6.64 429.138168334961 50634.658203125 7.31 429.18994140625 6761.64990234375 0.98 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 699 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:437.262 | RT:82.7 | grpid:705 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 XCMS groupid (grpid): 705 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.581962585449 3264.87109375 10.2 116.071166992188 3482.65063476562 10.88 132.101989746094 22861.818359375 71.43 140.506622314453 3661.59790039062 11.44 147.764419555664 3555.626953125 11.11 166.32194519043 3513.9169921875 10.98 173.128684997559 15047.4008789062 47.02 190.630355834961 3462.4130859375 10.82 219.13419342041 18938.3564453125 59.17 223.021774291992 3237.18212890625 10.11 237.121078491211 10533.7990722656 32.91 241.07926940918 10459.0668945312 32.68 272.117065429688 3352.75439453125 10.48 272.986541748047 3474.1796875 10.86 298.806793212891 3269.32861328125 10.21 319.409149169922 3631.1552734375 11.35 328.813140869141 3904.8525390625 12.2 338.132110595703 21197.6826171875 66.23 434.605041503906 3691.54809570312 11.53 437.200073242188 32005.328125 100 437.202575683594 31969.298828125 99.89 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 XCMS groupid (grpid): 739 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 8.69 104.049896240234 3122.90185546875 7.17 116.335182189941 3076.12817382812 7.07 116.576026916504 2942.82885742188 6.76 173.128524780273 11933.6540527344 27.41 183.460662841797 3233.1337890625 7.43 242.185913085938 4649.87841796875 10.68 431.172515869141 3883.38818359375 8.92 452.189651489258 43539.763671875 100 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 757 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 108.938446044922 3487.57153320312 0.24 110.10814666748 3973.40063476562 0.28 112.037200927734 64088.408203125 4.45 143.304336547852 4037.703125 0.28 150.591278076172 5008.4482421875 0.35 153.052314758301 41625.958984375 2.89 194.078971862793 5477.90405273438 0.38 224.089454650879 63665.341796875 4.42 242.099769592285 1441747.6875 100 483.839416503906 4609.6552734375 0.32 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 XCMS groupid (grpid): 759 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:476.1907 | RT:81.2 | grpid:787 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 787 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 102.055328369141 20673.876953125 11.45 116.07088470459 19897.814453125 11.02 126.055053710938 43490.20703125 24.1 127.058502197266 15861.7431640625 8.79 130.050018310547 19434.638671875 10.77 138.054931640625 180482.1875 100 139.058486938477 99697.390625 55.24 144.065582275391 49917.9921875 27.66 145.068878173828 21013.943359375 11.64 148.06037902832 60128.3203125 33.32 149.064025878906 19258.330078125 10.67 168.065734863281 34263.20703125 18.98 169.069137573242 19527.5078125 10.82 186.076034545898 28047.16015625 15.54 187.079437255859 19129.1875 10.6 276.075790405273 5173.6982421875 2.87 301.13948059082 13626.3889160156 7.55 302.141845703125 24162.619140625 13.39 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 812 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 103.690208435059 5716.66162109375 0.05 112.050846099854 11784687 100 174.621200561523 5244.80419921875 0.04 200.266555786133 5990.37744140625 0.05 244.092681884766 114135.3828125 0.97 294.906677246094 6473.75732421875 0.05 448.8837890625 6051.86181640625 0.05 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 XCMS groupid (grpid): 830 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 101.02392578125 4665.49853515625 0.46 102.055374145508 147275.96875 14.46 102.392883300781 3496.21337890625 0.34 108.04434967041 4591.63720703125 0.45 108.044906616211 7338.142578125 0.72 109.028678894043 35977.96484375 3.53 110.060516357422 4515.4990234375 0.44 112.050483703613 5202.08544921875 0.51 114.055294036865 8047.6591796875 0.79 116.070938110352 148026.921875 14.53 126.055130004883 383223.53125 37.62 127.039051055908 19638.7255859375 1.93 130.049903869629 124625.0859375 12.23 131.064346313477 4367.2939453125 0.43 133.538024902344 3557.1923828125 0.35 134.355972290039 4310.93603515625 0.42 136.169921875 4170.79638671875 0.41 138.054985046387 1018626.90625 100 140.379119873047 4150.32763671875 0.41 144.054061889648 6955.7412109375 0.68 144.065574645996 275421.6875 27.04 148.060394287109 523997.53125 51.44 150.054046630859 3918.6318359375 0.38 168.051147460938 6748.05224609375 0.66 168.065574645996 174448.5546875 17.13 186.076110839844 123347.046875 12.11 197.289779663086 4408.47607421875 0.43 219.097625732422 8514.79125976562 0.84 230.102722167969 7866.95288085938 0.77 239.558517456055 4159.935546875 0.41 258.096481323242 12516.89453125 1.23 285.323272705078 4496.87939453125 0.44 291.116821289062 6737.97021484375 0.66 291.118927001953 8675.626953125 0.85 301.107269287109 5462.4970703125 0.54 301.139266967773 89015.59375 8.74 302.220367431641 3734.84155273438 0.37 319.864624023438 4290.947265625 0.42 329.133895874023 12967.8857421875 1.27 332.25048828125 4750.3056640625 0.47 342.581665039062 3982.03881835938 0.39 376.824645996094 3809.353515625 0.37 426.685913085938 4104.65283203125 0.4 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 840 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 110.071098327637 19380.7294921875 1.67 113.020816802979 9337.1875 0.81 136.075546264648 26832.8837890625 2.32 138.054496765137 22557.607421875 1.95 208.058097839355 58436.056640625 5.05 226.068435668945 146951.8125 12.7 236.147369384766 6149.79077148438 0.53 279.0947265625 24795.88671875 2.14 298.089447021484 615103.03125 53.15 323.121139526367 466568.765625 40.32 351.116027832031 196796 17.01 369.126586914062 886075.9375 76.57 452.164505004883 53825.01953125 4.65 480.157821655273 18973.7768554688 1.64 498.169281005859 1157278.375 100 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 XCMS groupid (grpid): 843 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.034912109375 5403.05908203125 0.28 118.086486816406 5748.27075195312 0.3 119.035583496094 4770.26611328125 0.25 137.045799255371 1940576.6875 100 143.80290222168 3752.88916015625 0.19 185.164245605469 6015.66552734375 0.31 188.177719116211 3627.47534179688 0.19 231.170310974121 77430.171875 3.99 473.909973144531 4030.2705078125 0.21