Mercurial > repos > computational-metabolomics > mspurity_averagefragspectra
diff test-data/createMSP_output_av_all.msp @ 0:50eedf5ad217 draft
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
| author | computational-metabolomics |
|---|---|
| date | Wed, 27 Nov 2019 13:35:22 -0500 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/createMSP_output_av_all.msp Wed Nov 27 13:35:22 2019 -0500 @@ -0,0 +1,2552 @@ +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 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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 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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 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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 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+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 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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 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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 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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 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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 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