Mercurial > repos > computational-metabolomics > mspurity_dimspredictpuritysingle
view test-data/createMSP_output_av_intra.msp @ 8:75b761fbacc0 draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
author | computational-metabolomics |
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date | Wed, 12 Jun 2024 16:05:52 +0000 |
parents | e96082a25ff0 |
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RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 112.050888061523 440629.6875 100 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050880432129 565117.25 100 126.53768157959 2499.31469726562 0.44 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 113.034782409668 13262784 100 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.999992370605 67035.0703125 0.84 113.034805297852 7964904.5 100 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016784667969 5682.14404296875 3.8 116.070899963379 149471.265625 100 116.10725402832 6152.61499023438 4.12 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016510009766 3662.43212890625 2.21 116.070892333984 165623.640625 100 116.107261657715 6898.55065917969 4.17 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102035522461 273406.25 100 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102035522461 402822.6875 100 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 104.860054016113 30638.400390625 0.18 110.028198242188 67928.296875 0.4 110.035266876221 733295.444335938 4.35 110.559509277344 33952.66015625 0.2 112.050758361816 37811.4998779297 0.22 119.035530090332 552159.596679688 3.28 127.993309020996 1960.09631347656 0.01 128.045852661133 75962.28125 0.45 136.124038696289 2269.25805664062 0.01 137.045845031738 16858602.5 100 138.030548095703 43127.65234375 0.26 154.112442016602 2006.76232910156 0.01 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 109.06566619873 2550.77392578125 0.04 110.035278320312 290341.673828125 4.45 112.050743103027 12029.1610107422 0.18 119.020355224609 16488.48828125 0.25 119.035415649414 200743.407226562 3.08 128.04508972168 18434.0234375 0.28 137.04581451416 6519742.5 100 138.029312133789 2125.6455078125 0.03 159.283874511719 2343.61376953125 0.04 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 110.060348510742 36283.7578125 6.69 110.072189331055 8668.18530273438 1.6 138.054916381836 542459.3125 100 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 110.060356140137 32966.80859375 8.97 138.054885864258 367633.15625 100 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.035133361816 4197.11962890625 1.03 111.032066345215 2933.20043945312 0.72 111.03865814209 19436.671875 4.75 120.031585693359 3442.69409179688 0.84 120.038940429688 10890.13671875 2.66 131.267166137695 2650.74243164062 0.65 138.049896240234 408864.25 100 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 111.032066345215 4279.24560546875 0.77 111.038848876953 24677.09765625 4.42 120.038902282715 18950.03125 3.39 137.396865844727 3584.59228515625 0.64 138.05012512207 558628.8125 100 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 108.959754943848 2408.8056640625 0.09 114.089195251465 280537.40625 10.59 140.068115234375 2649786.75 100 143.032638549805 2735.88037109375 0.1 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 114.089164733887 856653.625 10.81 140.068130493164 7923872 100 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.021820068359 11993.6435546875 1 101.070411682129 2306.69653320312 0.19 102.055847167969 2466.92114257812 0.21 108.055770874023 9930.2236328125 0.83 118.065433502197 12587.3408203125 1.05 125.844314575195 2225.98388671875 0.19 128.070991516113 7382.12426757812 0.62 130.04956817627 23307.3033447266 1.95 130.086532592773 3415.60205078125 0.29 146.028610229492 10309.349609375 0.86 146.059936523438 9525.1728515625 0.8 146.117546081543 1193844 100 147.075866699219 2905.49487304688 0.24 150.785629272461 2500.5302734375 0.21 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 100.021903991699 25367.83984375 0.29 108.055786132812 12792.4772949219 0.15 112.465751647949 20960.951171875 0.24 114.566963195801 2266.10009765625 0.03 115.129852294922 2413.13818359375 0.03 118.06534576416 21870.080078125 0.25 128.070281982422 32862.80078125 0.37 130.049789428711 2536.23486328125 0.03 144.766357421875 23252.271484375 0.27 146.028137207031 3722.75390625 0.04 146.059906005859 12109.3056640625 0.14 146.117530822754 8768827.90625 100 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 101.071262359619 3886.935546875 0.12 102.047164916992 3041.80541992188 0.09 102.05525970459 4850.5537109375 0.15 103.048835754395 5009.00244140625 0.15 103.054618835449 213717.8203125 6.4 119.049327850342 3338372.375 100 120.011581420898 2644.65014648438 0.08 123.77320098877 3188.40380859375 0.1 129.069915771484 3654.64453125 0.11 130.049987792969 62174.435546875 1.86 130.086250305176 102116.14453125 3.06 131.550384521484 3396.27563476562 0.1 136.545654296875 2581.0390625 0.08 147.043960571289 965761.59375 28.93 147.112770080566 13741.1342773438 0.41 160.075386047363 7738.67065429688 0.23 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.071437835693 3147.69982910156 0.1 102.055274963379 3918.08203125 0.12 103.054634094238 204152.4375 6.38 112.236755371094 2519.7568359375 0.08 119.049350738525 3199771.75 100 120.011337280273 3365.046875 0.11 124.979553222656 2343.61987304688 0.07 126.545722961426 2381.10522460938 0.07 129.070236206055 3304.68249511719 0.1 129.10237121582 3090.92822265625 0.1 130.05004119873 72739.57421875 2.27 130.076995849609 5364.62841796875 0.17 130.086288452148 88327.84375 2.76 147.043998718262 881235.84375 27.54 147.079299926758 12881.609375 0.4 147.080383300781 14796.041015625 0.46 147.112525939941 5690.29125976562 0.18 152.669158935547 2885.892578125 0.09 160.076179504395 3540.6630859375 0.11 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 102.001251220703 418360.65625 27.27 102.037628173828 26940.125 1.76 102.055305480957 31787.623046875 2.07 102.902954101562 2297.19018554688 0.15 103.082748413086 2655.95483398438 0.17 120.011619567871 1534089.125 100 122.01634979248 2559.43994140625 0.17 130.050140380859 17183.017578125 1.12 130.085998535156 4824.86083984375 0.31 131.052658081055 3329.10791015625 0.22 131.089935302734 3828.04296875 0.25 133.019241333008 31002.017578125 2.02 134.02668762207 3603.13940429688 0.23 148.042633056641 1333085.75 86.9 160.701766967773 2493.13793945312 0.16 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.00122833252 571447.9375 28.8 102.037757873535 37633.34765625 1.9 102.055305480957 19940.044921875 1.01 120.011611938477 1984001.875 100 130.050033569336 15060.462890625 0.76 130.086196899414 5560.50439453125 0.28 131.053466796875 4939.97802734375 0.25 131.089218139648 4804.13818359375 0.24 133.019287109375 34545.609375 1.74 134.027465820312 5199.03125 0.26 148.042617797852 1724357.375 86.91 157.48600769043 2885.98486328125 0.15 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.016586303711 38437.609375 1.57 109.031661987305 21351.47265625 0.87 111.011131286621 2452703.75 100 112.343109130859 2894.3193359375 0.12 113.015518188477 4849.234375 0.2 115.005714416504 3792.97241210938 0.15 116.98600769043 54908.22265625 2.24 120.011344909668 270582.1875 11.03 121.015243530273 3457.28002929688 0.14 121.028663635254 77434.7109375 3.16 121.038375854492 5408.986328125 0.22 125.026588439941 18016.30859375 0.73 129.021530151367 75003.7578125 3.06 131.049423217773 11337.5048828125 0.46 132.047546386719 5366.337890625 0.22 134.02685546875 160140.59375 6.53 134.996459960938 50629.9765625 2.06 140.00178527832 6121.4052734375 0.25 149.026306152344 1669850.25 68.08 152.037475585938 25918.962890625 1.06 153.007186889648 12562.2216796875 0.51 158.012786865234 17251.59375 0.7 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.0166015625 32986.94921875 1.39 109.032051086426 26353.259765625 1.11 110.097152709961 2624.76928710938 0.11 111.011177062988 2377988.25 100 113.015480041504 5828.708984375 0.25 116.986236572266 54954.22265625 2.31 120.01139831543 238866.125 10.04 121.015419006348 4123.71875 0.17 121.028648376465 78656.65625 3.31 121.03840637207 5238.35595703125 0.22 121.065780639648 3160.08813476562 0.13 125.026496887207 18683.44921875 0.79 129.021499633789 78875.828125 3.32 131.049285888672 3986.47094726562 0.17 134.026901245117 148034.796875 6.23 134.996490478516 57903.265625 2.43 136.622482299805 2669.64990234375 0.11 140.001846313477 5695.8232421875 0.24 149.026336669922 1653409.625 69.53 152.037338256836 21732.1015625 0.91 153.007202148438 10810.724609375 0.45 158.012619018555 19154.71875 0.81 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.579109191895 20766.212890625 0.29 102.055431365967 2102817.74414062 29.74 103.99649810791 3555.7119140625 0.05 104.053279876709 7070166.28125 100 105.000991821289 131116.5625 1.85 105.037223815918 266003.90625 3.76 122.007637023926 16069.3701171875 0.23 122.059936523438 4208.95556640625 0.06 133.031852722168 4773374.58984375 67.51 143.242492675781 2529.74877929688 0.04 150.026901245117 18927.78125 0.27 150.038436889648 53040.2255859375 0.75 150.058174133301 855957.834960938 12.11 150.09162902832 3476.15454101562 0.05 150.112930297852 3834.1953125 0.05 150.127395629883 4024.62670898438 0.06 155.097625732422 22783.2734375 0.32 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 102.055393218994 2337654.50390625 28.72 103.997314453125 2148.16162109375 0.03 104.053230285645 8140050.40625 100 105.000915527344 196574.15625 2.41 105.03719329834 273244.0625 3.36 106.336433410645 2694.6591796875 0.03 115.794555664062 2042.23522949219 0.03 117.98902130127 2109.99584960938 0.03 122.007164001465 12221.623046875 0.15 124.446136474609 1894.35131835938 0.02 133.031875610352 5445343.41015625 66.9 137.41633605957 30549.828125 0.38 150.027542114258 16453.501953125 0.2 150.038208007812 13264.7509765625 0.16 150.058059692383 994071.249511719 12.21 150.090744018555 4340.6669921875 0.05 150.112060546875 5071.3125 0.06 150.128646850586 2830.20849609375 0.03 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 100.120269775391 2219.037109375 0.05 107.085754394531 12394.3017578125 0.28 108.01936340332 17292.517578125 0.39 108.443885803223 2329.408203125 0.05 109.10099029541 3362.6435546875 0.08 110.035255432129 1259099.125 28.25 111.044418334961 11947.40625 0.27 111.080368041992 2874.97290039062 0.06 113.00806427002 19917.9453125 0.45 114.882606506348 2383.2900390625 0.05 115.012451171875 20400.2109375 0.46 116.986083984375 5402.39453125 0.12 121.812217712402 11519.919921875 0.26 125.071716308594 3712.6376953125 0.08 128.045692443848 235775.19140625 5.29 134.996383666992 5005.0556640625 0.11 135.030319213867 41715.8624267578 0.94 135.080642700195 3373.82641601562 0.08 135.117233276367 3593.927734375 0.08 135.805206298828 11823.5634765625 0.27 136.014190673828 2004125.546875 44.96 137.058334350586 2331.7724609375 0.05 140.413299560547 2165.29467773438 0.05 146.555084228516 2194.45166015625 0.05 148.740234375 2312.7158203125 0.05 153.040710449219 4457245.875 100 153.090744018555 15144.04296875 0.34 153.127243041992 12641.9697265625 0.28 154.024688720703 1908936.8125 42.83 158.011642456055 3504.88745117188 0.08 168.04069519043 26535.353515625 0.6 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 107.08570098877 6882.98583984375 0.3 108.01944732666 4910.62548828125 0.22 110.035224914551 821798 36.3 116.986141204834 8859.70532226562 0.39 125.060371398926 3947.40478515625 0.17 128.04557800293 186179.359375 8.22 134.996376037598 11100.2182617188 0.49 135.030151367188 10761.2744140625 0.48 136.01416015625 548141.125 24.21 153.04069519043 2264089.75 100 153.127418518066 11725.7854003906 0.52 154.024642944336 1115687.625 49.28 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.071613311768 231401.40625 50.67 111.068412780762 74264.7734375 16.26 111.074989318848 456690.28125 100 130.062957763672 212641.395141602 46.56 139.111877441406 3248.52099609375 0.71 157.080718994141 81711.703125 17.89 157.097686767578 8786.46240234375 1.92 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 110.071636199951 235131.21875 47.69 111.068435668945 76372.7890625 15.49 111.075004577637 493008.875 100 121.10139465332 2579.52172851562 0.52 139.086585998535 11337.1794433594 2.3 157.080718994141 79274.4609375 16.08 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.091850280762 34783.19921875 10.7 107.244758605957 2121.91967773438 0.65 110.07160949707 3791.80151367188 1.17 112.087249755859 158544.46875 48.75 113.071388244629 4898.7001953125 1.51 115.08674621582 2881.50634765625 0.89 116.07105255127 45644.90234375 14.04 141.065841674805 12014.9599609375 3.69 158.092422485352 325199.53125 100 158.153823852539 69871.78125 21.49 159.077056884766 3031.5615234375 0.93 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 102.091728210449 38012.30078125 14 110.071365356445 5420.17724609375 2 112.079177856445 4014.5673828125 1.48 112.087257385254 113204.078125 41.71 116.070816040039 34744.171875 12.8 131.929992675781 2230.50756835938 0.82 141.065704345703 4895.40673828125 1.8 154.506774902344 2119.57861328125 0.78 158.092391967773 271429.09375 100 158.154037475586 81701.859375 30.1 158.583435058594 2426.4375 0.89 159.076904296875 3193.85131835938 1.18 159.090621948242 2369.67138671875 0.87 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 113.554153442383 2184.888671875 0.2 164.930191040039 1087757.25 100 165.09033203125 2780.28442382812 0.26 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 140.266235351562 2726.23486328125 0.26 164.930282592773 1068471.625 100 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 103.047622680664 7486.65576171875 0.25 103.054714202881 125062.22265625 4.19 105.044769287109 26794.7265625 0.9 107.049537658691 6146.01904296875 0.21 109.065135955811 90303.703125 3.02 110.195671081543 2245.8408203125 0.08 112.572219848633 2393.64599609375 0.08 119.049381256104 1338917.828125 44.84 119.961051940918 2566.78955078125 0.09 120.056350708008 3493.94995117188 0.12 120.808494567871 3175.38256835938 0.11 121.065071105957 72480.0131835938 2.43 123.044235229492 2986295.25 100 135.623550415039 2902.09716796875 0.1 137.049652099609 5130.408203125 0.17 137.059593200684 62643.9838867188 2.1 137.0966796875 2327.9169921875 0.08 147.043991088867 568027.22265625 19.02 164.070602416992 15849.2646484375 0.53 165.054588317871 150700.666015625 5.05 165.091033935547 3725.4970703125 0.12 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.539291381836 3935.75927734375 0.04 103.054618835449 417247.46875 4.08 105.044906616211 40683.4765625 0.4 107.049537658691 10046.58203125 0.1 109.065093994141 317792.625 3.11 118.064872741699 5888.3603515625 0.06 119.049331665039 4706528.5 46.06 120.057350158691 6141.52197265625 0.06 121.064956665039 244430.125 2.39 123.044151306152 10217871 100 137.0595703125 230678.90625 2.26 137.070190429688 8523.322265625 0.08 147.043930053711 1982656.25 19.4 160.074890136719 7089.93896484375 0.07 164.070022583008 30664.130859375 0.3 165.054534912109 567130.625 5.55 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 107.060668945312 13947.8642578125 0.27 109.076377868652 875055.4375 16.84 124.087074279785 5196432 100 125.07105255127 98465.453125 1.89 126.102600097656 31464.376953125 0.61 153.064628601074 7258.8037109375 0.14 153.075119018555 9385.91162109375 0.18 170.092407226562 1208969.5 23.27 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 107.060707092285 15373.5869140625 0.26 109.07633972168 978256.6875 16.52 124.087051391602 5920406.5 100 125.071044921875 102709.859375 1.73 126.1025390625 21559.130859375 0.36 152.082084655762 6166.54272460938 0.1 153.065475463867 16002.173828125 0.27 170.092330932617 1292886.25 21.84 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 105.042701721191 18699.494140625 1.23 132.053298950195 6451.77587890625 0.42 133.037292480469 317993.375 20.91 134.069046020508 18599.423828125 1.22 139.946014404297 3551.38818359375 0.23 160.047637939453 14908.2802734375 0.98 161.032012939453 5340.20654296875 0.35 178.058624267578 1521016.25 100 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 105.042724609375 14917.9775390625 0.99 119.994201660156 3506.71118164062 0.23 133.037322998047 331483.9375 22.1 134.069076538086 17777.802734375 1.19 160.048583984375 23262.9453125 1.55 161.032791137695 5786.8955078125 0.39 178.058654785156 1500183.125 100 182.990447998047 3695.43188476562 0.25 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054737091064 89136.0625 1.38 107.049491882324 74543.10546875 1.15 109.065074920654 71908.650390625 1.11 118.065311431885 85867.380859375 1.33 119.049350738525 2806263.375 43.36 121.064926147461 103105.48046875 1.59 123.044208526611 3910435.375 60.42 136.075576782227 6472187.5 100 137.059684753418 38162.0966796875 0.59 147.043930053711 1345759.5625 20.79 165.054565429688 2610728.125 40.34 182.081016540527 250897.15625 3.88 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054626464844 137720.703125 2.02 107.049423217773 96081.14453125 1.41 109.065078735352 102238.60546875 1.5 118.065242767334 114341.31640625 1.68 119.049385070801 2422319.75 35.56 121.064929962158 137223.59765625 2.01 123.044235229492 5523662.125 81.08 136.075714111328 6812675 100 137.059692382812 70678.93359375 1.04 147.043983459473 1979512.625 29.06 165.054588317871 3915205.25 57.47 182.081062316895 362055.0546875 5.31 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 115.086784362793 8240.8359375 2.82 116.070785522461 66374.9765625 22.72 118.086532592773 292157.0625 100 130.086364746094 7183.04931640625 2.46 143.118041992188 74548.171875 25.52 144.112991333008 34779.625 11.9 158.09309387207 4647.126953125 1.59 172.108306884766 6683.4912109375 2.29 183.845306396484 3709.67822265625 1.27 189.123382568359 82376.6484375 28.2 189.135848999023 52375.484375 17.93 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 115.08699798584 16498.677734375 14.45 116.070922851562 114139.1640625 100 118.086608886719 16398.6328125 14.37 129.102462768555 14589.509765625 12.78 130.086517333984 25180.728515625 22.06 133.097732543945 11934.60546875 10.46 143.117904663086 10899.03515625 9.55 144.113189697266 43067.1015625 37.73 158.092788696289 16470.595703125 14.43 172.108413696289 12440.703125 10.9 189.122100830078 29789.7734375 26.1 189.136917114258 98533.8515625 86.33 189.159866333008 3757.07299804688 3.29 207.453216552734 2729.31713867188 2.39 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:1 | 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_intra' 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:2 | 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_intra' 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:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 103.315864562988 2078.95581054688 54.54 158.081451416016 3618.328125 94.92 194.032531738281 3812.11279296875 100 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 125.504974365234 2372.77172851562 68.39 141.887588500977 2384.751953125 68.73 146.027267456055 2972.51196289062 85.68 158.080490112305 2836.72119140625 81.76 194.032562255859 3469.51000976562 100 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 117.042617797852 6342.0810546875 0.31 117.987678527832 68211.828125 3.37 127.032531738281 20582.015625 1.02 132.053359985352 35976.1640625 1.77 140.995040893555 30093.7421875 1.48 142.598937988281 2839.74487304688 0.14 146.361755371094 2998.41796875 0.15 154.035003662109 13444.572265625 0.66 155.018844604492 3944.63305664062 0.19 182.029312133789 6210.8779296875 0.31 183.013916015625 4510.1396484375 0.22 200.040573120117 2027070.25 100 207.421112060547 3210.24487304688 0.16 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 117.042633056641 5056.5439453125 0.24 117.987663269043 71179.4375 3.38 123.095741271973 2928.32397460938 0.14 127.032501220703 4841.11767578125 0.23 132.053314208984 40222.88671875 1.91 140.045013427734 2847.90087890625 0.14 140.994918823242 43853.734375 2.08 154.035140991211 12319.0732421875 0.58 182.029663085938 4039.810546875 0.19 183.013336181641 3542.32104492188 0.17 200.040573120117 2105842.25 100 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 116.071155548096 20653.5434570312 5.02 119.019195556641 2770.42236328125 0.67 125.07137298584 5385.11376953125 1.31 130.085556030273 6449.21875 1.57 132.101974487305 411630.5 100 138.387115478516 2774.31958007812 0.67 140.106964111328 22111.2734375 5.37 157.133964538574 51208.9997558594 12.44 158.128875732422 15111.2236328125 3.67 161.096771240234 6781.66259765625 1.65 170.445693969727 5899.7978515625 1.43 185.7109375 6658.5439453125 1.62 203.111068725586 10820.138671875 2.63 203.120208740234 7331.47412109375 1.78 203.138000488281 101691.2578125 24.7 203.139312744141 47779.91796875 11.61 203.152862548828 19752.5390625 4.8 204.817932128906 6029.38134765625 1.46 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 116.07096862793 14099.0009765625 6.95 132.102005004883 202760.515625 100 157.133499145508 13804.431640625 6.81 161.095993041992 10988.53515625 5.42 203.152351379395 9337.64099121094 4.61 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.039367675781 4378.82373046875 0.71 116.070835113525 52000.734375 8.43 117.074249267578 73425.046875 11.9 126.054992675781 54120.14453125 8.77 138.054794311523 57503.59765625 9.32 144.065551757812 16610.201171875 2.69 144.101837158203 81904.890625 13.28 145.049530029297 242301.34375 39.28 162.07600402832 4448.66784667969 0.72 204.122970581055 616905.6875 100 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 101.024070739746 2549.65844726562 0.05 103.039604187012 44728.91015625 0.93 103.384941101074 28550.306640625 0.6 109.028610229492 9569.9111328125 0.2 110.023971557617 2709.85107421875 0.06 113.250282287598 26210.8046875 0.55 117.074279785156 42779.11328125 0.89 124.08716583252 16795.25390625 0.35 125.880447387695 2691.83837890625 0.06 126.055160522461 86498.7734375 1.8 127.039108276367 3200.34375 0.07 129.07829284668 98631.4765625 2.06 138.054977416992 177051.46875 3.69 144.065414428711 56831.3046875 1.19 144.090408325195 25124.802734375 0.52 144.101791381836 690809.51953125 14.41 145.037979125977 4413.583984375 0.09 145.04948425293 2107272.54296875 43.97 145.060363769531 5262.61083984375 0.11 168.065170288086 16167.7177734375 0.34 173.963897705078 26845.693359375 0.56 186.075775146484 5275.0185546875 0.11 186.56770324707 2513.05346679688 0.05 204.122985839844 4792410.6953125 100 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:2 | 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_intra' 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:2 | 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_intra' 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:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 159.066215515137 3238.22875976562 37.5 218.138641357422 8636.0166015625 100 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 129.054916381836 3304.31335449219 22.97 218.138702392578 14387.341796875 100 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 117.065925598145 4331.37890625 0.21 119.085418701172 4587.7412109375 0.23 121.101333618164 5698.80517578125 0.28 126.091384887695 16064.4111328125 0.79 128.107162475586 102154.1328125 5.05 132.101928710938 2022611.75 100 133.101196289062 5687.90185546875 0.28 155.117919921875 24920.931640625 1.23 161.132385253906 6279.27978515625 0.31 172.096343994141 31113.580078125 1.54 173.128372192383 895054.375 44.25 180.904510498047 3674.49365234375 0.18 201.123245239258 130626.78125 6.46 202.754135131836 3789.76586914062 0.19 203.142944335938 95550.71875 4.72 219.133941650391 199327.734375 9.85 219.174087524414 297299.6875 14.7 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 105.063270568848 4203.001953125 0.18 110.096893310547 4522.54443359375 0.19 112.11270904541 5338.60205078125 0.23 116.986259460449 5649.759765625 0.24 117.06591796875 4515.78662109375 0.19 126.091438293457 20249.6015625 0.86 128.107208251953 120659.59375 5.12 132.101974487305 2357033.25 100 133.10124206543 5141.18505859375 0.22 155.117614746094 24253.45703125 1.03 172.097229003906 28655.04296875 1.22 173.128463745117 1074516.375 45.59 201.123107910156 142628.015625 6.05 203.142913818359 105523.640625 4.48 219.134048461914 212437.609375 9.01 219.174209594727 327119.375 13.88 222.249847412109 3721.74389648438 0.16 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 109.063865661621 3976.69848632812 0.09 110.071586608887 4306134.625 100 111.055419921875 13536.3588867188 0.31 112.087211608887 31349.716796875 0.73 114.961769104004 4038.513671875 0.09 116.070880889893 101813.242431641 2.36 120.884796142578 3409.80908203125 0.08 122.071449279785 621572.703125 14.43 124.086822509766 5438.34350585938 0.13 128.031753540039 50135.078125 1.16 134.071258544922 4929.89697265625 0.11 136.087051391602 30083.8427734375 0.7 138.06615447998 42256.64453125 0.98 146.071067810059 72860.27734375 1.69 148.086685180664 7030.39697265625 0.16 150.785430908203 5283.994140625 0.12 152.081825256348 210087.75 4.88 156.076751708984 1795464.875 41.7 159.049118041992 4586.6982421875 0.11 163.965179443359 4605.9501953125 0.11 164.081802368164 558786.484375 12.98 166.097290039062 5532.03466796875 0.13 180.076728820801 166122.7578125 3.86 181.1083984375 386895.203125 8.98 182.090789794922 6439.70166015625 0.15 185.092193603516 23619.828125 0.55 185.227569580078 5673.0751953125 0.13 192.076904296875 94410.91015625 2.19 198.087135314941 52485.2265625 1.22 198.869476318359 3270.02294921875 0.08 209.103057861328 75399.5703125 1.75 209.10546875 52783.671875 1.23 210.087188720703 759868.3125 17.65 224.923370361328 3780.64306640625 0.09 227.097503662109 23334.078125 0.54 227.113647460938 218042 5.06 227.117202758789 104483.0078125 2.43 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 109.063323974609 4221.65771484375 0.09 110.071586608887 4907007.625 100 111.055290222168 20111.91796875 0.41 112.08727645874 31863.1630859375 0.65 116.062522888184 5434.8310546875 0.11 116.070919036865 115828.205078125 2.36 122.071472167969 714507.40625 14.56 124.086753845215 4588.31640625 0.09 128.032089233398 74231.078125 1.51 136.086883544922 42053.5888671875 0.86 138.06615447998 44104.2685546875 0.9 139.050079345703 7219.65087890625 0.15 139.05094909668 6357.27099609375 0.13 145.14469909668 3823.6279296875 0.08 146.07103729248 82355.41015625 1.68 147.054962158203 5208.69189453125 0.11 148.087280273438 6229.13134765625 0.13 152.081748962402 239232.28125 4.88 153.128067016602 3270.22680664062 0.07 154.060882568359 5990.9248046875 0.12 156.076759338379 2007945.6875 40.92 164.081802368164 633322.046875 12.91 164.141479492188 5804.94580078125 0.12 166.061492919922 7163.70751953125 0.15 166.096435546875 3583.4150390625 0.07 166.097686767578 10044.3232421875 0.2 178.063537597656 5560.33203125 0.11 180.076629638672 176944.71875 3.61 181.108428955078 455760.46875 9.29 182.092300415039 18926.6875 0.39 185.092254638672 33003.75390625 0.67 192.076805114746 116264.359375 2.37 198.086982727051 67567.3984375 1.38 198.102767944336 5951.31640625 0.12 209.103179931641 67038.6328125 1.37 209.104507446289 41406.42578125 0.84 210.087196350098 814492.96875 16.6 227.113571166992 237832.515625 4.85 227.117202758789 149649.421875 3.05 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 114.055233001709 73183.349609375 6.61 114.091724395752 26766.3896484375 2.42 116.070861816406 18596.2734375 1.68 118.086528778076 91277.423828125 8.24 124.07585144043 69204.625 6.25 126.091472625732 14020.0766601562 1.27 138.091316223145 16997.80859375 1.54 142.086227416992 600968.9375 54.28 170.081062316895 40555.919921875 3.66 183.112739562988 113964.578125 10.29 229.15461730957 1107156.0546875 100 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 114.055229187012 60647.390625 5.08 114.091598510742 41155.61328125 3.45 116.07075881958 25772.126953125 2.16 118.08646774292 110920.234375 9.28 124.075756072998 114449.3984375 9.58 126.09156036377 17345.4731445312 1.45 138.091049194336 16867.7497558594 1.41 142.08625793457 654026.6875 54.75 155.118011474609 11454.3654785156 0.96 170.080909729004 44685.794921875 3.74 183.11270904541 141906.015625 11.88 229.154541015625 1194618.0703125 100 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 100.23999786377 2375.47680664062 3.67 134.948608398438 2629.12426757812 4.06 144.102401733398 5664.46728515625 8.75 155.723358154297 2731.0634765625 4.22 157.907409667969 2933.0439453125 4.53 166.047592163086 15541.818359375 24.02 170.705688476562 2597.7197265625 4.01 171.065200805664 47139.09375 72.85 175.505096435547 2865.88891601562 4.43 175.522003173828 2354.20971679688 3.64 184.334548950195 2978.513671875 4.6 224.660781860352 2611.29052734375 4.04 230.048034667969 3023.58984375 4.67 230.074829101562 3314.45288085938 5.12 230.138198852539 64708.8984375 100 230.157638549805 8235.0732421875 12.73 252.623626708984 2589.5390625 4 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 103.442092895508 2566.20703125 3.91 118.637107849121 2638.11669921875 4.02 133.330627441406 2652.22534179688 4.05 139.023971557617 2837.33520507812 4.33 144.102294921875 13455.767578125 20.53 154.53678894043 2769.9482421875 4.23 166.047912597656 9638.998046875 14.7 167.984619140625 2446.177734375 3.73 170.596984863281 2782.6201171875 4.24 171.064888000488 53719.361328125 81.95 198.879165649414 3006.13061523438 4.59 199.904586791992 2728.13745117188 4.16 204.917419433594 2715.51708984375 4.14 230.046417236328 4664.95068359375 7.12 230.138244628906 65551.83984375 100 230.155090332031 8631.9453125 13.17 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 111.466903686523 3197.19702148438 13.95 116.07112121582 3271.9736328125 14.27 118.086364746094 22924.626953125 100 132.357925415039 2541.77392578125 11.09 179.655456542969 2593.84716796875 11.31 185.16487121582 4451.75 19.42 231.170959472656 13349.1865234375 58.23 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 116.427024841309 2544.30590820312 8.85 118.086326599121 28757.314453125 100 134.190277099609 2779.22607421875 9.66 185.16487121582 11899.6162109375 41.38 231.170867919922 12690.720703125 44.13 242.216293334961 3109.39599609375 10.81 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 101.071445465088 51549.6220703125 22.16 102.055347442627 66484.62109375 28.58 120.065692901611 232610.4609375 100 130.049911499023 48948.583984375 21.04 132.102035522461 32436.919921875 13.94 142.122718811035 30997.4084472656 13.33 152.106994628906 4649.77038574219 2 187.144264221191 187231.80078125 80.49 215.139007568359 48739.20703125 20.95 233.149719238281 36277.1650390625 15.6 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.055397033691 51696.87890625 22.8 120.065738677979 226702.9609375 100 130.049781799316 45556.30859375 20.1 132.101943969727 27032.3515625 11.92 142.122772216797 8058.5205078125 3.55 187.14395904541 12489.4829101562 5.51 215.139099121094 40721.81640625 17.96 233.149711608887 37191.212890625 16.41 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 104.992713928223 340494.65625 100 134.018981933594 6148.11669921875 1.81 162.950485229492 3323.24096679688 0.98 164.879348754883 2862.37036132812 0.84 171.35090637207 2969.00439453125 0.87 186.895538330078 3287.81958007812 0.97 186.911956787109 77847.96875 22.86 186.995681762695 4629.24658203125 1.36 204.922775268555 61411.63671875 18.04 216.667694091797 2451.92456054688 0.72 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.992698669434 416298.96875 100 104.999923706055 7185.41552734375 1.73 134.019241333008 22449.341796875 5.39 146.019165039062 4753.09130859375 1.14 162.95100402832 3315.03491210938 0.8 183.394256591797 2706.86157226562 0.65 186.912048339844 68123.859375 16.36 186.99592590332 4615.99462890625 1.11 204.922622680664 49536.19921875 11.9 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.847290039062 7233.47998046875 0.33 103.039291381836 12718.3603515625 0.58 113.034873962402 2177657.75 100 115.039009094238 51866.30859375 2.38 127.821929931641 6439.4697265625 0.3 133.049758911133 79959.2890625 3.67 183.691345214844 6732.88623046875 0.31 245.160766601562 16266.2109375 0.75 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 103.039436340332 8101.8408203125 0.42 113.034912109375 1941275.5 100 115.039443969727 48567.2734375 2.5 133.049758911133 52039.21875 2.68 137.333404541016 5343.7626953125 0.28 149.172576904297 5415.865234375 0.28 158.082015991211 5685.69775390625 0.29 245.160354614258 20578.3828125 1.06 269.657653808594 5373.13623046875 0.28 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 100.075866699219 14307.3046875 1.48 101.071304321289 77612.53125 8.03 101.107765197754 13628.1044921875 1.41 102.055305480957 13994.3603515625 1.45 111.054954528809 3121.79370117188 0.32 112.087295532227 36104.33984375 3.74 116.070602416992 5924.2724609375 0.61 117.102523803711 32440.0546875 3.36 118.086433410645 58407.17578125 6.04 129.102493286133 109578.2734375 11.34 129.113220214844 14699.2412109375 1.52 130.049942016602 930876.8125 96.3 130.086334228516 158307.53125 16.38 137.720031738281 2940.19921875 0.3 138.091659545898 2857.93823242188 0.3 138.102661132812 12444.765625 1.29 147.076354980469 966629.375 100 147.112716674805 187215.6875 19.37 158.09211730957 3689.1044921875 0.38 162.474563598633 2948.10424804688 0.3 171.075454711914 5850.251953125 0.61 172.887664794922 3349.94604492188 0.35 173.957077026367 3202.59350585938 0.33 175.118850708008 4633.72509765625 0.48 175.700073242188 2696.47802734375 0.28 182.128219604492 12645.0830078125 1.31 183.112380981445 35901.765625 3.71 184.344192504883 2776.12524414062 0.29 194.080612182617 4284.95703125 0.44 196.987716674805 2927.38989257812 0.3 200.047790527344 22924.576171875 2.37 211.107360839844 5091.181640625 0.53 228.134506225586 30204.845703125 3.12 228.170013427734 5492.08544921875 0.57 229.117797851562 21251.548828125 2.2 229.153762817383 7065.13134765625 0.73 246.055068969727 24465.38671875 2.53 246.142868041992 33020.84375 3.42 246.180923461914 44765.84375 4.63 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 100.076126098633 13507.232421875 1.34 101.071449279785 79448.5546875 7.91 101.10791015625 12414.9365234375 1.24 102.055488586426 7000.93603515625 0.7 105.111312866211 3550.4013671875 0.35 111.055686950684 4715.681640625 0.47 112.087326049805 31429.337890625 3.13 116.071029663086 5825.57421875 0.58 117.074378967285 4742.4384765625 0.47 117.10237121582 36997.4921875 3.68 118.086387634277 61979.0078125 6.17 127.533218383789 3126.70092773438 0.31 129.102493286133 119557.765625 11.9 129.113388061523 17992.248046875 1.79 130.049987792969 894460.25 89 130.086349487305 163269.09375 16.25 130.096298217773 5541.70068359375 0.55 138.091659545898 4977.36181640625 0.5 138.102569580078 10837.1796875 1.08 144.558670043945 3019.34936523438 0.3 147.076416015625 1005005 100 147.112762451172 190010.625 18.91 156.300552368164 3563.12890625 0.35 158.09245300293 3216.63720703125 0.32 171.076248168945 3413.69702148438 0.34 177.550689697266 3003.36254882812 0.3 183.11262512207 28672.052734375 2.85 190.794464111328 3111.716796875 0.31 194.081283569336 3054.80810546875 0.3 200.048919677734 17289.095703125 1.72 211.143585205078 4624.5439453125 0.46 214.018432617188 2903.59130859375 0.29 228.133575439453 33692.7421875 3.35 229.118698120117 35895.65234375 3.57 229.154357910156 6166.2578125 0.61 246.05500793457 10908.7216796875 1.09 246.14274597168 40747.77734375 4.05 246.180313110352 44600.65625 4.44 246.202621459961 5074.580078125 0.5 262.875 3137.12841796875 0.31 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 138.091659545898 13378.8500976562 21.8 183.112693786621 61367.470703125 100 229.118995666504 14858.046875 24.21 247.129051208496 17786.4794921875 28.98 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 155.117858886719 15192.2561035156 20.49 183.112770080566 74141.34765625 100 229.11840057373 15723.8720703125 21.21 247.128791809082 21589.623046875 29.12 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.417434692383 3012.53979492188 0.25 110.071434020996 52747.71484375 4.38 112.03719329834 1204596.875 100 112.310897827148 3575.49780273438 0.3 120.003074645996 4209.83837890625 0.35 120.065299987793 4691.2216796875 0.39 125.015129089355 3768.94604492188 0.31 130.047882080078 4939.74560546875 0.41 132.053253173828 159884.984375 13.27 133.03694152832 28776.453125 2.39 147.712509155273 3520.52807617188 0.29 153.063125610352 8966.9013671875 0.74 155.546905517578 4072.21923828125 0.34 157.506332397461 3476.060546875 0.29 160.048065185547 216563.09375 17.98 173.02961730957 17807.7265625 1.48 178.05859375 386586.875 32.09 187.09553527832 13148.18359375 1.09 191.040130615234 161698.859375 13.42 191.058059692383 6976.28173828125 0.58 191.076446533203 57719.375 4.79 193.122222900391 8479.275390625 0.7 201.073806762695 8188.94873046875 0.68 203.09098815918 35861.9765625 2.98 232.06901550293 202170.046875 16.78 249.095581054688 864044.125 71.73 256.981597900391 3960.87768554688 0.33 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 102.05534362793 5758.3828125 0.61 110.071769714355 39500.23828125 4.2 112.037246704102 940339.1875 100 120.003524780273 6103.93701171875 0.65 120.065902709961 10654.81640625 1.13 130.049179077148 4996.4912109375 0.53 132.053283691406 119280.65625 12.68 133.037567138672 29320.185546875 3.12 134.018768310547 11701.443359375 1.24 153.063461303711 15509.638671875 1.65 160.048049926758 171535.25 18.24 173.029846191406 18237.09375 1.94 177.075286865234 3303.73095703125 0.35 178.058670043945 303257.25 32.25 180.905288696289 3644.25463867188 0.39 187.095825195312 6590.21435546875 0.7 191.040252685547 270489.15625 28.77 191.07649230957 83460.109375 8.88 193.122436523438 4344.080078125 0.46 196.547912597656 3137.29174804688 0.33 201.074554443359 5955.5576171875 0.63 203.089859008789 23535.162109375 2.5 232.069076538086 151738.125 16.14 249.095672607422 689680.875 73.34 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 107.091743469238 2954.37670898438 3.89 110.071716308594 33523.06640625 44.11 120.081520080566 3132.15551757812 4.12 140.067886352539 33707.0078125 44.36 141.054458618164 2880.50244140625 3.79 154.083801269531 21151.53515625 27.83 156.076873779297 3850.58935546875 5.07 200.121810913086 2855.59790039062 3.76 235.118896484375 4956.2041015625 6.52 253.152420043945 75993.6953125 100 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 107.339874267578 2320.88403320312 2.8 110.071655273438 38185.00390625 46.14 115.528038024902 2485.31811523438 3 124.155448913574 2436.33129882812 2.94 140.068161010742 36911.69921875 44.6 153.270446777344 2888.85546875 3.49 154.083755493164 21753.724609375 26.29 157.152938842773 2905.64404296875 3.51 169.125030517578 2750.21606445312 3.32 193.291427612305 2772.30908203125 3.35 212.793746948242 3007.59448242188 3.63 235.118835449219 4806.6279296875 5.81 253.152038574219 82753.3125 100 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.07137298584 159622.4765625 36.51 101.107887268066 10705.1762695312 2.45 102.055473327637 29658.279296875 6.78 129.065994262695 75669.8544921875 17.31 129.102317810059 46640.791015625 10.67 130.049942016602 202347.990234375 46.28 130.086471557617 29637.9765625 6.78 131.118072509766 74113.953125 16.95 132.101943969727 211108.490234375 48.28 143.117904663086 89486.7578125 20.47 147.07633972168 226557.228515625 51.82 147.112670898438 37100.044921875 8.49 157.133430480957 55184.203125 12.62 185.128707885742 17955.962890625 4.11 196.144348144531 224106.953125 51.26 197.128387451172 91723.1875 20.98 225.123069763184 17221.3359375 3.94 242.149703979492 437216.94140625 100 243.133697509766 61300.603515625 14.02 260.160217285156 128216.2578125 29.33 260.196762084961 14821.4155273438 3.39 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.071388244629 70008.265625 9.52 101.107944488525 11458.4409179688 1.56 102.05549621582 22510.1015625 3.06 129.102348327637 47012.296875 6.39 130.049980163574 673987.203125 91.64 130.086318969727 44739.2958984375 6.08 131.118072509766 51316.1083984375 6.98 132.102005004883 53785.2109375 7.31 143.117904663086 106854.31640625 14.53 147.076400756836 735483.28125 100 147.112670898438 53170.6953125 7.23 157.133514404297 60700.27734375 8.25 171.076461791992 5268.70166015625 0.72 171.112846374512 20033.158203125 2.72 185.128845214844 21512.177734375 2.92 197.128410339355 65488.1416015625 8.9 243.133796691895 57645.177734375 7.84 260.160171508789 46796.5615234375 6.36 260.196014404297 27617.501953125 3.76 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 104.229377746582 2670.97973632812 20.32 125.071014404297 2436.50610351562 18.53 126.956985473633 2508.49682617188 19.08 132.101974487305 4779.98095703125 36.36 142.271881103516 2367.89501953125 18.01 143.180847167969 2537.232421875 19.3 143.889801025391 2502.43676757812 19.03 144.065383911133 4720.419921875 35.91 147.819519042969 3093.35034179688 23.53 157.270568847656 2616.5419921875 19.9 162.076217651367 4974.1162109375 37.84 181.096832275391 4266.16552734375 32.45 199.108200073242 13146.6943359375 100 215.066757202148 2878.05126953125 21.89 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 15.73 107.425888061523 3018.11962890625 18.88 115.45637512207 3103.68212890625 19.41 125.070823669434 12441.646484375 77.81 132.102188110352 11508.607421875 71.97 144.065383911133 3684.8544921875 23.05 153.460296630859 2812.95043945312 17.59 162.076293945312 5988.267578125 37.45 171.07600402832 5756.02001953125 36 181.097198486328 4367.5654296875 27.31 199.107574462891 15989.814453125 100 263.089477539062 2743.9130859375 17.16 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 100.917625427246 6046.6025390625 8.42 114.893188476562 23901.982421875 33.29 120.00350189209 50695.48046875 70.6 120.011451721191 4107.23486328125 5.72 120.842704772949 2651.08349609375 3.69 128.031997680664 10692.1181640625 14.89 132.053787231445 2915.28295898438 4.06 132.306900024414 2790.7412109375 3.89 150.013809204102 3940.181640625 5.49 159.014419555664 13139.130859375 18.3 164.029174804688 12922.8828125 18 168.126541137695 2528.20141601562 3.52 177.024536132812 51960.16796875 72.36 178.974594116211 3382.53393554688 4.71 191.040161132812 40791.80078125 56.81 191.076614379883 12475.3291015625 17.37 203.040481567383 12859.3427734375 17.91 207.014724731445 71808.90625 100 207.033813476562 5442.322265625 7.58 207.051803588867 15503.8115234375 21.59 218.967727661133 12146.615234375 16.92 221.051132202148 15837.3603515625 22.05 265.072113037109 5118.56787109375 7.13 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 100.917533874512 5757.15771484375 7.77 114.893119812012 28334.666015625 38.23 116.069046020508 2184.07983398438 2.95 120.003402709961 52203.078125 70.44 128.031951904297 2988.5576171875 4.03 143.819931030273 2752.82299804688 3.71 159.01416015625 9665.548828125 13.04 164.029495239258 17030.798828125 22.98 177.024795532227 50298.484375 67.87 178.974868774414 5489.63671875 7.41 191.040267944336 45181.4609375 60.96 191.076950073242 13012.71484375 17.56 203.040756225586 11923.9248046875 16.09 205.05598449707 3205.2880859375 4.32 207.014450073242 74113.671875 100 207.034149169922 6027.6435546875 8.13 207.051879882812 13559.623046875 18.3 218.968139648438 6251.12109375 8.43 221.050872802734 15376.314453125 20.75 265.073425292969 5123.87353515625 6.91 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 104.992698669434 3048620 100 112.89591217041 40926.08984375 1.34 123.003486633301 4431.7578125 0.15 130.049285888672 3339.44555664062 0.11 135.772277832031 3055.81420898438 0.1 146.018997192383 27313.734375 0.9 170.042434692383 11567.099609375 0.38 176.162475585938 3204.0498046875 0.11 176.406677246094 3311.90942382812 0.11 176.992874145508 4265.4697265625 0.14 186.912292480469 32750.466796875 1.07 186.995330810547 97608.78125 3.2 192.990859985352 3744.81689453125 0.12 204.922805786133 30499.603515625 1 269.039306640625 5043.013671875 0.17 269.111785888672 15881.720703125 0.52 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 104.992706298828 1722148.25 100 112.896064758301 66524.015625 3.86 113.738670349121 3244.43115234375 0.19 115.773323059082 2838.77758789062 0.16 123.003311157227 3811.267578125 0.22 146.019180297852 14343.2041015625 0.83 148.2451171875 3183.01879882812 0.18 154.949859619141 3207.18774414062 0.19 170.042373657227 14541.6875 0.84 176.992538452148 6518.30615234375 0.38 186.91178894043 35832.26953125 2.08 186.995223999023 44461.41796875 2.58 192.99055480957 13631.8642578125 0.79 204.922607421875 16718.0625 0.97 252.058502197266 5009.93701171875 0.29 269.085510253906 8565.349609375 0.5 269.111450195312 15712.990234375 0.91 273.454193115234 2715.39135742188 0.16 276.519256591797 3091.81103515625 0.18 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 100.076187133789 11787.0771484375 1.58 110.071624755859 6275.3115234375 0.84 112.087253570557 252621.90625 33.96 113.071655273438 4598.30322265625 0.62 114.05598449707 3411.90991210938 0.46 114.103385925293 3633.01293945312 0.49 115.086818695068 27057.41015625 3.64 116.070896148682 405705.796875 54.54 125.071640014648 3976.06372070312 0.53 127.050193786621 6445.1923828125 0.87 128.070823669434 6600.75708007812 0.89 130.097663879395 17304.2758789062 2.33 138.055297851562 6954.76220703125 0.94 140.081802368164 42599.962890625 5.73 141.258346557617 3243.73388671875 0.44 144.065307617188 4190.72900390625 0.56 151.12313079834 14858.5131835938 2 154.034561157227 3980.0673828125 0.54 157.108322143555 91920.54296875 12.36 158.092430114746 96465.91796875 12.97 167.118408203125 5790.71630859375 0.78 168.990570068359 5556.48046875 0.75 172.952041625977 5756.025390625 0.77 172.985656738281 6526.55126953125 0.88 173.092254638672 4668.1748046875 0.63 175.118911743164 419561.875 56.41 181.98592376709 16487.8764648438 2.22 192.11311340332 15918.8686523438 2.14 194.129119873047 16881.3732910156 2.27 195.113021850586 88153.34765625 11.85 196.081298828125 3017.048828125 0.41 196.096382141113 34165.685546875 4.59 199.995834350586 3417.10375976562 0.46 209.139068603516 5848.64697265625 0.79 212.139427185059 3825.76684570312 0.51 213.123260498047 236411.0078125 31.78 213.143768310547 5725.1005859375 0.77 226.11799621582 8838.80078125 1.19 237.134162902832 4934.0205078125 0.66 238.117752075195 52792.4453125 7.1 238.11897277832 25840.982421875 3.47 254.161102294922 77688.982421875 10.44 255.14493560791 202720.796875 27.25 272.171401977539 743813.09375 100 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 100.076290130615 15373.1440429688 2.3 110.023941040039 4066.50732421875 0.61 110.071594238281 5312.72412109375 0.8 112.087249755859 238432.75 35.73 115.086750030518 32197.478515625 4.83 116.070880889893 355083.203125 53.21 123.485488891602 3156.89135742188 0.47 125.071365356445 8344.171875 1.25 127.05054473877 6366.69580078125 0.95 128.070617675781 5714.35791015625 0.86 129.674026489258 3974.34008789062 0.6 130.050064086914 8027.97314453125 1.2 130.097694396973 14736.3837890625 2.21 130.525375366211 2623.5224609375 0.39 134.102203369141 2664.96557617188 0.4 138.054794311523 6436.328125 0.96 140.081733703613 35041.626953125 5.25 151.123085021973 15857.6005859375 2.38 157.1083984375 86879.818359375 13.02 158.092399597168 93229.7265625 13.97 167.118255615234 6129.56298828125 0.92 168.10139465332 3220.1953125 0.48 168.990631103516 13845.9501953125 2.07 172.985427856445 7066.3515625 1.06 175.118942260742 381651.3125 57.19 176.587432861328 2728.27294921875 0.41 181.986305236816 13435.4860839844 2.01 182.080230712891 3442.48120117188 0.52 185.103530883789 4269.2392578125 0.64 192.112907409668 7351.9912109375 1.1 194.128868103027 12971.6772460938 1.94 195.11287689209 78120.83984375 11.71 196.096473693848 27304.5727539062 4.09 199.996536254883 4580.322265625 0.69 209.092132568359 3605.17626953125 0.54 209.139144897461 4868.466796875 0.73 212.139236450195 6368.39599609375 0.95 213.123268127441 211089.609375 31.63 213.143600463867 4656.78369140625 0.7 223.013259887695 3245.58422851562 0.49 226.118873596191 7191.25927734375 1.08 232.815322875977 2904.64306640625 0.44 238.118087768555 36539.4365234375 5.48 254.160888671875 74828.216796875 11.21 255.11735534668 6694.04296875 1 255.122634887695 4730.10205078125 0.71 255.14493560791 192567.875 28.86 272.171432495117 667302.1875 100 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 101.068878173828 3083.6005859375 2.14 111.12141418457 2919.10546875 2.03 115.086715698242 3843.61743164062 2.67 118.139419555664 2762.68212890625 1.92 152.241439819336 2889.55200195312 2.01 157.133491516113 144051.40234375 100 161.092239379883 103209.658203125 71.65 161.105804443359 4702.1435546875 3.26 171.149154663086 83996.7734375 58.31 171.16291809082 5722.12744140625 3.97 175.107849121094 28270.609375 19.63 185.128555297852 53323.5327148438 37.02 199.144088745117 10817.66796875 7.51 203.91975402832 2890.12939453125 2.01 213.804061889648 2904.75952148438 2.02 293.943817138672 3003.84594726562 2.09 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 107.794586181641 2516.4248046875 1.77 115.086883544922 4926.205078125 3.47 134.339370727539 3014.974609375 2.12 157.133766174316 142052.423828125 100 161.092323303223 101951.368164062 71.77 171.149253845215 43933.560546875 30.93 171.217880249023 2739.57739257812 1.93 175.107727050781 28410.375 20 185.128898620605 57538.3051757812 40.5 185.144317626953 3739.43701171875 2.63 199.144180297852 6829.45703125 4.81 240.998413085938 3096.86401367188 2.18 244.528472900391 3161.3740234375 2.23 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055252075195 19285.34375 57.12 103.058700561523 11779.50390625 34.89 121.485000610352 2537.43798828125 7.52 130.049957275391 33762.67578125 100 131.053573608398 31767.23828125 94.09 135.140594482422 2774.06518554688 8.22 142.942428588867 2860.3330078125 8.47 148.060012817383 26213.484375 77.64 149.06379699707 17484.365234375 51.79 242.084671020508 14739.18359375 43.66 260.095520019531 9966.8857421875 29.52 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 101.117088317871 2863.08325195312 2.86 102.055404663086 61140.71484375 61.11 103.05867767334 48864.07421875 48.84 111.366973876953 2833.31323242188 2.83 130.049995422363 95717.5625 95.66 131.05354309082 100056.453125 100 137.712448120117 2819.294921875 2.82 145.24836730957 2623.4052734375 2.62 148.060363769531 73409.34765625 73.37 149.064056396484 78624.0078125 78.58 168.065742492676 7964.74584960938 7.96 168.085021972656 3935.74194335938 3.93 169.069152832031 19103.474609375 19.09 171.077941894531 3176.71948242188 3.17 187.943496704102 2877.6943359375 2.88 195.076248168945 5258.607421875 5.26 196.0625 2881.5732421875 2.88 196.079696655273 10778.5263671875 10.77 197.063247680664 10964.5751953125 10.96 200.51123046875 2897.78002929688 2.9 214.070541381836 3659.35961914062 3.66 214.089920043945 3769.673828125 3.77 215.074676513672 16016.048828125 16.01 216.662963867188 3348.08642578125 3.35 241.082122802734 18428.041015625 18.42 242.08576965332 19153.349609375 19.14 243.068954467773 3263.1953125 3.26 259.091766357422 11490.0615234375 11.48 260.077758789062 3573.9892578125 3.57 260.096435546875 13470.7333984375 13.46 261.079376220703 10932.662109375 10.93 278.105987548828 5054.4541015625 5.05 296.483093261719 2672.47143554688 2.67 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:1 | 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_intra' 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:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 116.985786437988 33421.9296875 31 120.081001281738 11129.6591796875 10.32 123.669364929199 2818.08227539062 2.61 124.297996520996 2718.25439453125 2.52 134.996856689453 30773.3515625 28.54 135.777297973633 2776.31372070312 2.58 140.002090454102 4177.95703125 3.88 149.023239135742 11645.5498046875 10.8 150.026840209961 13410.5322265625 12.44 153.0068359375 5393.45361328125 5 158.012222290039 11300.4365234375 10.48 165.993804931641 5124.900390625 4.75 169.017227172852 4493.04736328125 4.17 183.03303527832 6156.767578125 5.71 183.074356079102 4537.5751953125 4.21 184.004486083984 34825.13671875 32.3 187.02799987793 13832.9482421875 12.83 192.031799316406 21062.65234375 19.54 194.048919677734 15237.623046875 14.13 199.027694702148 2852.01000976562 2.65 201.043640136719 6691.6064453125 6.21 202.015228271484 6205.7841796875 5.76 206.01252746582 5024.869140625 4.66 207.019683837891 5718.814453125 5.3 210.043426513672 21038.609375 19.51 212.058792114258 23444.162109375 21.74 216.12255859375 3983.77563476562 3.7 224.022918701172 27374.416015625 25.39 226.31071472168 2903.41137695312 2.69 232.589385986328 3353.01708984375 3.11 235.027587890625 11870.7802734375 11.01 235.075180053711 4295.79638671875 3.98 238.038330078125 64149.9453125 59.5 242.033279418945 13365.6953125 12.4 256.048919677734 107814.1484375 100 257.906707763672 2842.23803710938 2.64 261.055084228516 24014.6796875 22.27 279.065277099609 18450.875 17.11 280.126678466797 4697.37060546875 4.36 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 116.986145019531 90175.0546875 39.39 122.500762939453 2979.67431640625 1.3 126.041282653809 2491.48876953125 1.09 134.996520996094 69683.921875 30.44 135.49528503418 2877.74267578125 1.26 136.076446533203 2825.89599609375 1.23 140.002105712891 17324.423828125 7.57 149.023315429688 6188.7568359375 2.7 150.026840209961 14024.232421875 6.13 153.00715637207 5269.6083984375 2.3 158.012557983398 26838.8359375 11.72 165.993453979492 21357.70703125 9.33 169.017684936523 22446.642578125 9.8 176.023086547852 3675.767578125 1.61 181.017181396484 10685.3251953125 4.67 183.033020019531 17021.66015625 7.43 183.073638916016 4145.4111328125 1.81 184.004364013672 93690.78125 40.92 187.028121948242 27162.12109375 11.86 189.010116577148 3022.36352539062 1.32 192.032958984375 60132.24609375 26.26 194.048858642578 45500.17578125 19.87 196.004333496094 4326.826171875 1.89 197.012634277344 5415.9453125 2.37 199.027328491211 3211.62231445312 1.4 201.04377746582 27710.078125 12.1 202.015289306641 23209.02734375 10.14 206.01237487793 16058.1005859375 7.01 207.020263671875 28911.111328125 12.63 208.028656005859 6188.95556640625 2.7 209.879653930664 2802.0390625 1.22 210.043792724609 56488.05859375 24.67 212.058700561523 40054.265625 17.49 214.049499511719 3524.46118164062 1.54 220.028350830078 27485.8828125 12.01 224.023071289062 51054.2734375 22.3 225.031646728516 4745.40576171875 2.07 233.060745239258 14478.4443359375 6.32 235.028106689453 23754.62109375 10.38 235.074905395508 17054.966796875 7.45 238.038360595703 160082.4375 69.92 242.033233642578 39547.27734375 17.27 247.039764404297 10463.0517578125 4.57 252.053573608398 3761.64624023438 1.64 253.038848876953 11243.70703125 4.91 256.048950195312 228947.234375 100 258.058746337891 2875.9072265625 1.26 260.416839599609 3550.6279296875 1.55 261.054290771484 76607.53125 33.46 274.060211181641 10396.4326171875 4.54 279.064910888672 59201.4765625 25.86 279.905609130859 3107.13793945312 1.36 280.049163818359 13564.6298828125 5.92 280.126281738281 3274.9765625 1.43 302.081359863281 12904.4560546875 5.64 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 101.264610290527 2750.7802734375 0.33 103.05460357666 25212.22265625 3.05 120.081024169922 825684.1875 100 134.044647216797 5622.82958984375 0.68 143.130569458008 2861.20629882812 0.35 157.364059448242 2556.23803710938 0.31 196.631576538086 2650.54321289062 0.32 239.329803466797 2676.6943359375 0.32 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 103.054763793945 34028.828125 3.95 119.951507568359 2629.16333007812 0.31 120.081024169922 861520.9375 100 134.045181274414 4133.95068359375 0.48 150.797470092773 2805.65991210938 0.33 153.656585693359 2774.79541015625 0.32 153.720336914062 3543.21435546875 0.41 189.584426879883 3025.72802734375 0.35 221.813919067383 2534.84301757812 0.29 267.996520996094 2868.07666015625 0.33 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 103.039367675781 34832.5 1.31 110.035171508789 114180.3125 4.3 110.071548461914 6402.4853515625 0.24 115.039337158203 143172.0625 5.39 115.047416687012 6747.39404296875 0.25 116.07063293457 4897.9365234375 0.18 128.045608520508 31904.515625 1.2 133.0107421875 3597.33544921875 0.14 133.049575805664 164647.703125 6.2 136.014129638672 190198.140625 7.16 142.105499267578 4813.17431640625 0.18 153.040679931641 2656807.5 100 154.024673461914 285199.78125 10.73 154.037857055664 4174.63427734375 0.16 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.877166748047 11391.2080078125 0.37 103.039497375488 49776.1201171875 1.62 108.379875183105 10036.453125 0.33 110.035285949707 143627.953125 4.67 110.071723937988 13147.5751953125 0.43 115.039234161377 175429.3671875 5.7 128.045913696289 20794.7055664062 0.68 133.049644470215 212449.4140625 6.9 136.014183044434 281728.5859375 9.15 141.1025390625 4594.5947265625 0.15 153.04069519043 3077888.125 100 154.02466583252 313339.46875 10.18 154.037643432617 3128.84204101562 0.1 169.74462890625 11478.4873046875 0.37 276.099914550781 12241.7314453125 0.4 283.922821044922 10031.16015625 0.33 301.9716796875 10684.52734375 0.35 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:1 | 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_intra' 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:2 | 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_intra' 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:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 100.039722442627 12031.2099609375 2.54 100.112457275391 5225.68493652344 1.1 112.039657592773 32027.3125 6.77 127.03923034668 60730.89453125 12.83 128.107070922852 40561.765625 8.57 132.102081298828 59849.6616210938 12.65 138.054832458496 10511.0197753906 2.22 140.106895446777 12682.8193359375 2.68 143.057556152344 38482.171875 8.13 144.101852416992 66228.953125 14 145.049644470215 13456.1767578125 2.84 152.107192993164 4579.73913574219 0.97 156.065551757812 4761.87841796875 1.01 161.068344116211 44467.93359375 9.4 164.107009887695 19570.392578125 4.14 168.101737976074 17490.9350585938 3.7 170.117485046387 17648.171875 3.73 182.117607116699 6638.52709960938 1.4 194.117454528809 11721.0415039062 2.48 210.112579345703 24667.384765625 5.21 212.128082275391 115336.734375 24.38 230.138580322266 473169.375 100 248.148956298828 50961.2109375 10.77 258.133422851562 269774.625 57.01 276.144012451172 289220.21875 61.12 294.143478393555 9554.22521972656 2.02 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 100.039489746094 6522.14233398438 1.53 100.112659454346 4946.25122070312 1.16 112.039413452148 31784.515625 7.46 116.10737991333 19017.9599609375 4.47 127.039138793945 61893.71484375 14.53 128.107276916504 55615.92578125 13.06 132.102005004883 104086 24.44 138.054862976074 11433.484375 2.68 143.057670593262 52916.5908203125 12.42 144.101867675781 65417.16796875 15.36 145.049507141113 9926.17553710938 2.33 156.065483093262 13165.115234375 3.09 161.068115234375 47137.53125 11.07 164.10718536377 25592.5 6.01 168.102005004883 14214.79296875 3.34 170.117279052734 15149.2175292969 3.56 182.11784362793 10405.2673339844 2.44 194.117576599121 10729.6823730469 2.52 210.112777709961 37187.39453125 8.73 212.128158569336 111181.453125 26.11 230.138656616211 425898.21875 100 248.149322509766 51917.765625 12.19 258.133483886719 255259.734375 59.93 276.143981933594 275148.625 64.6 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 102.055305480957 141662.953125 1.78 103.047660827637 9096.5048828125 0.11 103.054672241211 264597.71875 3.33 120.08097076416 7940314 100 130.049926757812 186572.046875 2.35 131.049392700195 38053.90234375 0.48 138.368667602539 5218.921875 0.07 148.060348510742 534400.8125 6.73 186.091201782227 6964.56787109375 0.09 249.122787475586 20288.796875 0.26 260.092071533203 5487.70556640625 0.07 277.120513916016 6250.375 0.08 288.727630615234 5923.0712890625 0.07 295.12841796875 60264.61328125 0.76 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.055358886719 142350.5625 1.73 103.047714233398 7654.904296875 0.09 103.054664611816 271591.96875 3.3 120.080993652344 8218329 100 130.049957275391 210526.734375 2.56 131.049209594727 34446.6640625 0.42 148.060363769531 533971.5625 6.5 148.891082763672 5547.021484375 0.07 177.852951049805 5688.75244140625 0.07 249.123413085938 14290.17578125 0.17 256.870849609375 6559.6240234375 0.08 295.129028320312 57312.61328125 0.7 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 104.107498168945 63030.7290039062 53.86 110.071670532227 76296.015625 65.19 115.257781982422 2642.28344726562 2.26 118.906105041504 2871.60009765625 2.45 120.003547668457 6084.94970703125 5.2 123.053253173828 3333.92529296875 2.85 124.03678894043 3061.91870117188 2.62 128.03190612793 11512.23828125 9.84 130.049224853516 2935.35913085938 2.51 133.762710571289 3047.94458007812 2.6 134.018844604492 117029.3671875 100 136.075790405273 21574.76171875 18.44 136.085235595703 3742.28735351562 3.2 137.079330444336 24230.166015625 20.7 151.047866821289 28315.765625 24.2 151.084808349609 5592.81689453125 4.78 152.031631469727 37479.58203125 32.03 156.077331542969 11290.4443359375 9.65 164.930252075195 31731.31640625 27.11 169.058502197266 35980.2578125 30.74 169.094802856445 6438.44775390625 5.5 169.885345458984 2605.5 2.23 170.042297363281 3210.34887695312 2.74 170.32341003418 2779.20581054688 2.37 177.031875610352 2798.62231445312 2.39 178.946014404297 3806.83520507812 3.25 180.001739501953 3170.61328125 2.71 180.903701782227 14680.2548828125 12.54 181.108383178711 12241.56640625 10.46 191.078903198242 3137.82885742188 2.68 196.959823608398 2773.84155273438 2.37 209.103637695312 5807.6396484375 4.96 211.106033325195 3517.22680664062 3.01 229.981872558594 2980.67016601562 2.55 238.989120483398 22953.4921875 19.61 253.079711914062 4649.15576171875 3.97 263.061492919922 3608.7255859375 3.08 274.146240234375 3613.0380859375 3.09 280.090270996094 10559.1611328125 9.02 280.127960205078 4497.24267578125 3.84 281.073272705078 3693.57568359375 3.16 298.067657470703 6471.38916015625 5.53 298.096527099609 23370.763671875 19.97 298.135314941406 24276.166015625 20.74 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 102.501098632812 2634.53149414062 0.88 103.752471923828 3372.3203125 1.13 104.107360839844 41061.3452148438 13.78 104.779418945312 2619.09838867188 0.88 105.110206604004 4535.83447265625 1.52 110.07152557373 26736.4453125 8.97 116.04727935791 24896.80078125 8.35 119.049240112305 42550.78515625 14.28 120.003631591797 12038.4755859375 4.04 121.065811157227 4205.6630859375 1.41 123.053741455078 3649.71142578125 1.22 124.959274291992 3187.64526367188 1.07 134.018905639648 95404.9453125 32.01 136.075759887695 298005.65625 100 151.04768371582 45033.75 15.11 151.083587646484 11767.1416015625 3.95 152.031875610352 34158.91796875 11.46 160.036758422852 33066.51953125 11.1 164.930053710938 26157.40234375 8.78 168.170883178711 2864.22802734375 0.96 169.058334350586 41951.765625 14.08 169.094284057617 5771.51220703125 1.94 180.001739501953 3173.91796875 1.07 180.904067993164 15171.927734375 5.09 197.080413818359 3280.55688476562 1.1 229.070083618164 5290.5830078125 1.78 233.934051513672 3479.39086914062 1.17 235.103302001953 3239.46142578125 1.09 238.991271972656 14557.9658203125 4.89 253.078491210938 6074.93798828125 2.04 280.08935546875 5121.08447265625 1.72 281.074127197266 13575.4345703125 4.56 297.119445800781 5748.119140625 1.93 298.067443847656 8395.75 2.82 298.100677490234 33910.890625 11.38 298.133453369141 5547.06982421875 1.86 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 111.092044830322 3689.33081054688 1.1 114.091567993164 2964.439453125 0.88 116.070892333984 336741.171875 100 144.715606689453 2890.23486328125 0.86 146.728607177734 3216.869140625 0.96 157.096328735352 2906.3671875 0.86 159.112663269043 52682.78515625 15.64 161.510787963867 2920.07788085938 0.87 167.081085205078 4721.88037109375 1.4 167.082427978516 3902.92211914062 1.16 171.076644897461 5985.89404296875 1.78 185.092575073242 9461.61889648438 2.81 185.409088134766 2896.890625 0.86 187.107749938965 19301.447265625 5.73 188.189697265625 3081.72094726562 0.92 189.086227416992 25625.54296875 7.61 203.102439880371 95567.90234375 28.38 213.087356567383 9628.05590820312 2.86 269.900512695312 3120.37036132812 0.93 284.158935546875 3037.86303710938 0.9 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 106.602005004883 2616.6298828125 0.82 107.888076782227 2649.7861328125 0.83 111.537490844727 2589.2255859375 0.81 116.070934295654 320821.4296875 100 120.955596923828 2879.787109375 0.9 123.994163513184 2919.2646484375 0.91 128.070510864258 3172.29931640625 0.99 144.969955444336 3509.31982421875 1.09 159.112831115723 48750.03515625 15.2 163.092956542969 2640.06762695312 0.82 167.081634521484 3563.13989257812 1.11 171.076034545898 2725.41967773438 0.85 185.092407226562 8112.4453125 2.53 187.108116149902 21725.3291015625 6.77 189.086410522461 20154.86328125 6.28 203.102752685547 83764.61328125 26.11 207.951904296875 2900.83618164062 0.9 213.085845947266 4722.02392578125 1.47 213.087280273438 3746.56909179688 1.17 218.32536315918 3366.72143554688 1.05 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.071479797363 17822.0859375 15.54 110.024024963379 15201.4501953125 13.26 124.03946685791 13353.3503417969 11.64 127.050182342529 8833.57104492188 7.7 129.102653503418 12090.6684570312 10.54 138.091461181641 14730.0942382812 12.84 141.065780639648 19658.943359375 17.14 141.10228729248 35091.9375 30.6 143.118049621582 114683.799316406 100 155.045127868652 7941.7431640625 6.92 155.117874145508 7368.30798339844 6.42 158.092620849609 18440.1302490234 16.08 169.060989379883 6376.5634765625 5.56 171.112854003906 12748.3640136719 11.12 172.072105407715 10276.8901367188 8.96 182.129089355469 41506.6447753906 36.19 183.113006591797 77941.12890625 67.96 186.087425231934 9323.60034179688 8.13 199.107467651367 10361.0107421875 9.03 200.139541625977 11040.3430175781 9.63 211.108421325684 14805.8862304688 12.91 223.107292175293 15609.9038085938 13.61 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071395874023 18300.72265625 14.83 110.023971557617 88799.8046875 71.98 110.071678161621 4078.85327148438 3.31 113.108039855957 4713.57666015625 3.82 124.075775146484 4389.90283203125 3.56 127.050109863281 4293.4560546875 3.48 129.065963745117 4180.9111328125 3.39 129.102508544922 11941.1533203125 9.68 130.049957275391 123366.5 100 131.045059204102 29113.298828125 23.6 131.118392944336 12747.1845703125 10.33 138.091598510742 18277.814453125 14.82 141.065948486328 7267.92138671875 5.89 141.102569580078 16653.923828125 13.5 147.076400756836 62051.40625 50.3 152.033843994141 5171.01904296875 4.19 152.070327758789 4126.0048828125 3.34 155.045593261719 5225.84326171875 4.24 155.118270874023 7250.77001953125 5.88 156.029037475586 113651.671875 92.13 157.097305297852 11774.015625 9.54 169.060745239258 11740.919921875 9.52 169.234603881836 2946.80346679688 2.39 170.044723510742 57504.55078125 46.61 172.071853637695 12358.83984375 10.02 173.055679321289 109214.0390625 88.53 182.128372192383 23088.28125 18.72 183.112823486328 70923.25 57.49 186.08821105957 6221.98974609375 5.04 187.071319580078 66795.359375 54.14 190.082260131836 98184.53125 79.59 199.106979370117 6042.24609375 4.9 200.140121459961 12713.0029296875 10.31 204.097839355469 68957.71875 55.9 211.107452392578 22775.44140625 18.46 224.080169677734 4738.3037109375 3.84 226.79020690918 3202.00537109375 2.6 228.13493347168 14781.4248046875 11.98 258.145233154297 13773.197265625 11.16 261.076416015625 4368.72607421875 3.54 285.155242919922 5692.4150390625 4.61 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055488586426 3576.6201171875 2.29 106.050354003906 46062.7578125 29.46 114.09162902832 24265.951171875 15.52 116.034889221191 3464.34204101562 2.22 116.070938110352 47780.54296875 30.56 118.086624145508 18764.42578125 12 120.065841674805 5843.3857421875 3.74 125.10701751709 6236.45361328125 3.99 143.081573486328 16498.578125 10.55 145.061111450195 4047.91162109375 2.59 155.11897277832 3734.548828125 2.39 157.060852050781 18543.07421875 11.86 159.112808227539 156353.765625 100 161.092071533203 46908.3671875 30 173.128387451172 70398.625 45.03 175.071090698242 33748.87890625 21.58 183.11262512207 4677.25048828125 2.99 187.107650756836 12120.2392578125 7.75 189.086807250977 20967.38671875 13.41 193.081909179688 63796.453125 40.8 201.123672485352 34563.19140625 22.11 205.117584228516 26845.326171875 17.17 208.270767211914 3350.55541992188 2.14 255.378860473633 3034.83129882812 1.94 276.966583251953 3468.1474609375 2.22 304.058044433594 3342.54663085938 2.14 304.39501953125 3399.11840820312 2.17 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 106.050323486328 74894.4453125 61.29 112.64949798584 2889.20166015625 2.36 116.070846557617 37102.015625 30.36 118.086418151855 6624.6845703125 5.42 125.107727050781 4460.64892578125 3.65 143.081680297852 16651.744140625 13.63 155.118011474609 5382.689453125 4.41 157.061019897461 29957.42578125 24.52 159.113739013672 3697.47241210938 3.03 161.092239379883 22938.021484375 18.77 166.177749633789 2888.244140625 2.36 171.077407836914 4816.36328125 3.94 173.128509521484 108080.40625 88.45 175.071166992188 53143.015625 43.49 183.112609863281 5233.77685546875 4.28 189.08740234375 17957.861328125 14.7 193.082046508789 122190.5546875 100 198.921890258789 3008.00170898438 2.46 201.122833251953 43605.234375 35.69 202.244415283203 3381.41357421875 2.77 205.118576049805 14258.4404296875 11.67 207.097396850586 3845.00024414062 3.15 219.135238647461 3163.32836914062 2.59 270.143188476562 3606.33642578125 2.95 309.902038574219 3108.3212890625 2.54 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 133.049545288086 5159.76806640625 0.38 155.031463623047 6253.12939453125 0.46 156.391296386719 3223.2578125 0.24 174.132141113281 6437.02978515625 0.47 175.02262878418 1363466.75 100 193.032424926758 3446.2578125 0.25 193.298492431641 2871.95751953125 0.21 216.04899597168 22096.67578125 1.62 307.064575195312 124718.9375 9.15 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 118.766929626465 2792.95947265625 0.22 133.049179077148 4814.24609375 0.39 155.032363891602 3902.88134765625 0.31 173.128509521484 4659.6298828125 0.37 174.131713867188 16377.5361328125 1.32 175.022659301758 1243427.75 100 194.809097290039 2825.58129882812 0.23 216.04899597168 16765.642578125 1.35 294.689575195312 3187.49096679688 0.26 307.065185546875 100591.7265625 8.09 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 101.071449279785 48478.1953125 7.27 102.055252075195 7670.65087890625 1.15 107.049453735352 45553.19921875 6.83 110.155097961426 2676.5810546875 0.4 112.037208557129 93422.6875 14.01 118.064765930176 5521.37060546875 0.83 119.049392700195 170980.6875 25.64 128.505966186523 2817.84057617188 0.42 129.102386474609 19331.947265625 2.9 130.049987792969 634170.25 95.11 130.086410522461 27528.513671875 4.13 136.075637817383 666770.345214844 100 140.068084716797 6223.75146484375 0.93 142.047698974609 4177.8212890625 0.63 147.044296264648 79662.3125 11.95 147.076385498047 580076.5625 87 147.112426757812 29871.99609375 4.48 150.052597045898 58786.20703125 8.82 164.070419311523 6033.85009765625 0.9 165.054351806641 4315.41455078125 0.65 171.076309204102 4954.19189453125 0.74 181.097259521484 39991.01171875 6 182.080657958984 3655.09594726562 0.55 195.074569702148 17532.904296875 2.63 202.086074829102 6956.16845703125 1.04 208.992401123047 3394.27856445312 0.51 211.104736328125 10040.5458984375 1.51 213.083847045898 15632.0244140625 2.34 221.125839233398 5832.0478515625 0.87 239.136581420898 117392.2734375 17.61 248.093536376953 5122.92138671875 0.77 258.075561523438 4643.25 0.7 266.110534667969 46120.03125 6.92 274.932250976562 3154.478515625 0.47 276.086181640625 35498.7421875 5.32 293.112335205078 16164.1708984375 2.42 304.273651123047 2863.95190429688 0.43 310.14013671875 39121.29296875 5.87 310.173431396484 160963.647949219 24.14 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 112.037353515625 76872.484375 23.39 122.226097106934 2590.57788085938 0.79 136.075698852539 2975.9716796875 0.91 140.068496704102 13813.8818359375 4.2 150.052734375 64153.66796875 19.52 150.443908691406 2979.03173828125 0.91 152.053649902344 6134.9091796875 1.87 161.502365112305 2828.345703125 0.86 211.104782104492 17736.466796875 5.4 221.125762939453 5041.767578125 1.53 231.580581665039 2973.04028320312 0.9 234.454711914062 2736.16625976562 0.83 239.136474609375 120187.484375 36.57 241.37614440918 3378.51806640625 1.03 245.100341796875 3069.955078125 0.93 250.42936706543 2767.24926757812 0.84 283.275482177734 3348.0849609375 1.02 292.165405273438 3616.77392578125 1.1 310.173583984375 328608.09375 100 332.187194824219 2774.29077148438 0.84 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 102.055362701416 51459.5166015625 4.37 103.05436706543 7600.23388671875 0.65 107.049392700195 12013.4572753906 1.02 109.065208435059 5418.91796875 0.46 119.049427032471 215712.8203125 18.32 120.052780151367 7634.90185546875 0.65 121.065139770508 9486.77734375 0.81 123.044288635254 363588.353515625 30.87 125.070899963379 4262.61376953125 0.36 130.0498046875 145157.779296875 12.33 131.053817749023 35711.140625 3.03 136.075729370117 1177616.46875 100 137.061065673828 4383.38623046875 0.37 137.079177856445 113667.5234375 9.65 147.043998718262 180806.435546875 15.35 147.076293945312 62146.0859375 5.28 148.047470092773 6516.5263671875 0.55 148.060165405273 5060.16064453125 0.43 148.080047607422 35857.18359375 3.04 148.084915161133 2965.43701171875 0.25 151.880661010742 4251.25390625 0.36 153.065856933594 15198.3740234375 1.29 159.057067871094 2885.26391601562 0.25 165.054618835449 766630.6171875 65.1 166.294631958008 4826.2314453125 0.41 182.081176757812 412447.921875 35.02 192.803115844727 2815.35791015625 0.24 202.086036682129 148282.361328125 12.59 202.100662231445 5722.71240234375 0.49 208.105499267578 5755.10595703125 0.49 212.064331054688 61784.80859375 5.25 247.107452392578 215120.8125 18.27 248.091522216797 136433.484375 11.59 248.334350585938 4942.72265625 0.42 250.001190185547 4457.26806640625 0.38 261.415008544922 3475.93676757812 0.3 275.164428710938 4258.0537109375 0.36 290.621398925781 4374.6171875 0.37 293.112396240234 32461.78125 2.76 294.096374511719 93190.0859375 7.91 294.107330322266 3196.60620117188 0.27 297.643768310547 3068.45141601562 0.26 311.131652832031 58676.25390625 4.98 311.13720703125 3376.45483398438 0.29 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 102.048942565918 4303.8115234375 0.57 102.055355072021 46740.2626953125 6.19 107.049228668213 11606.0541992188 1.54 114.61727142334 2876.46118164062 0.38 119.049373626709 143069.1875 18.95 119.307312011719 3252.21557617188 0.43 120.052795410156 13018.21875 1.72 121.065002441406 12987.8896484375 1.72 123.044254302979 208349.65625 27.6 125.071250915527 6366.970703125 0.84 130.050018310547 172159.390625 22.81 131.053527832031 22450.779296875 2.97 134.996307373047 3666.89208984375 0.49 136.075721740723 754809.5625 100 137.060455322266 3380.46362304688 0.45 137.079238891602 73919.7890625 9.79 147.043998718262 116102.9453125 15.38 147.076248168945 30451.986328125 4.03 148.079696655273 18641.900390625 2.47 153.065795898438 16919.931640625 2.24 155.041900634766 2950.26489257812 0.39 165.040451049805 6191.5 0.82 165.054618835449 464759.328125 61.57 173.486709594727 3112.88696289062 0.41 176.294235229492 3482.40258789062 0.46 182.081199645996 293733.625 38.91 202.086235046387 92862.9609375 12.3 208.10578918457 6299.55322265625 0.83 212.064117431641 20118.21875 2.67 212.546920776367 3294.35961914062 0.44 215.030548095703 2844.96044921875 0.38 219.112503051758 3053.4462890625 0.4 220.097061157227 4142.263671875 0.55 225.296691894531 3369.232421875 0.45 246.04460144043 4092.14892578125 0.54 247.107719421387 105158.956542969 13.93 248.091094970703 87041.5234375 11.53 266.758697509766 3608.98876953125 0.48 293.114105224609 29779.12890625 3.95 294.096649169922 58689.56640625 7.78 311.13134765625 28442.384765625 3.77 311.138702392578 3576.6796875 0.47 313.788848876953 3409.77734375 0.45 320.026641845703 3267.57104492188 0.43 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 101.695213317871 3385.59912109375 42.51 123.04426574707 3538.955078125 44.44 126.253456115723 3662.13037109375 45.98 136.07536315918 5355.38623046875 67.25 145.595932006836 3384.28491210938 42.5 165.05485534668 7963.8818359375 100 182.080932617188 4217.93798828125 52.96 183.308929443359 3979.28833007812 49.97 190.214126586914 3634.75854492188 45.64 275.897308349609 4505.84912109375 56.58 313.157958984375 4618.80029296875 58 324.759063720703 3623.89794921875 45.5 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 26.63 119.048828125 4152.005859375 26.04 123.043998718262 4032.08984375 25.29 124.907073974609 4038.091796875 25.33 130.359146118164 3944.45581054688 24.74 136.075454711914 9064.216796875 56.86 150.716735839844 4027.36254882812 25.26 165.054809570312 15942.01171875 100 285.324310302734 4988.541015625 31.29 313.157501220703 6084.83349609375 38.17 329.386474609375 3902.72241210938 24.48 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:2 | 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_intra' 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:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 101.07137298584 142424.026367188 20.63 101.206703186035 3570.3681640625 0.52 102.055252075195 27374.044921875 3.96 108.080657958984 4892.19140625 0.71 110.071418762207 3555.12036132812 0.51 110.096794128418 54158.46875 7.84 110.366577148438 3414.05200195312 0.49 112.07600402832 36202.1142578125 5.24 112.1123046875 27374.921875 3.96 113.071319580078 5805.10498046875 0.84 118.08650970459 23935.267578125 3.47 120.065795898438 58136.41796875 8.42 122.827262878418 3484.9326171875 0.5 128.107086181641 210197.671875 30.44 129.102355957031 82072.0234375 11.89 130.049896240234 16937.451171875 2.45 130.086380004883 199416.578125 28.88 138.091171264648 7357.27392578125 1.07 140.070541381836 5268.96630859375 0.76 141.065765380859 4294.599609375 0.62 142.122650146484 7350.7763671875 1.06 144.101974487305 3663.02099609375 0.53 145.727447509766 2849.14697265625 0.41 155.117385864258 29359.177734375 4.25 155.1181640625 6593.67626953125 0.95 155.306137084961 2754.38598632812 0.4 156.077651977539 3957.36669921875 0.57 157.097229003906 26848.1309814453 3.89 159.076278686523 6903.923828125 1 165.269470214844 2941.64770507812 0.43 173.128372192383 690476.158203125 100 175.107727050781 91529.421875 13.26 183.112777709961 4876.37744140625 0.71 185.092567443848 10005.0098876953 1.45 187.14387512207 13825.490234375 2 189.085006713867 4207.75341796875 0.61 196.677001953125 3836.27905273438 0.56 201.123428344727 73593.9106445312 10.66 201.141998291016 4870.205078125 0.71 203.102630615234 43762.265625 6.34 206.069625854492 3313.53002929688 0.48 207.098205566406 13862.3974609375 2.01 212.083724975586 2866.78637695312 0.42 219.133544921875 27715.28515625 4.01 221.113983154297 5093.689453125 0.74 224.081085205078 4853.96435546875 0.7 229.116897583008 2883.51318359375 0.42 237.601058959961 2892.41748046875 0.42 241.118682861328 6213.60546875 0.9 258.146148681641 25527.23828125 3.7 259.129089355469 6648.86767578125 0.96 263.309234619141 3296.20361328125 0.48 302.170257568359 15380.2099609375 2.23 304.179077148438 2929.642578125 0.42 307.448608398438 2918.53735351562 0.42 320.157135009766 5962.02001953125 0.86 343.174377441406 4363.37353515625 0.63 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 100.63224029541 2963.869140625 0.38 101.071418762207 155925.477294922 19.93 102.055290222168 22224.041015625 2.84 108.081634521484 10953.9453125 1.4 110.07160949707 5812.294921875 0.74 110.096832275391 50952.4140625 6.51 112.075973510742 33902.9326171875 4.33 112.112701416016 25964.544921875 3.32 112.67554473877 3376.37451171875 0.43 113.071075439453 3899.54760742188 0.5 118.086494445801 18225.576171875 2.33 120.065811157227 55594.7109375 7.11 128.10710144043 230023.0625 29.4 128.354934692383 3170.56494140625 0.41 129.102340698242 105016.234375 13.42 130.050064086914 9219.92553710938 1.18 130.086288452148 215253.265625 27.51 131.081161499023 3706.05786132812 0.47 136.075912475586 3415.15625 0.44 138.090942382812 13147.5576171875 1.68 141.066040039062 5142.6689453125 0.66 142.122909545898 6801.337890625 0.87 144.102233886719 3282.51245117188 0.42 146.079727172852 3270.75537109375 0.42 155.116928100586 3101.03540039062 0.4 155.118057250977 32112.998046875 4.1 156.076416015625 4794.39697265625 0.61 156.100448608398 3721.38208007812 0.48 157.097007751465 24775.6148681641 3.17 159.07682800293 12444.0556640625 1.59 169.59992980957 2906.36572265625 0.37 171.077926635742 3279.56762695312 0.42 173.128379821777 782328.752929688 100 175.107559204102 105894.828125 13.54 183.112289428711 5501.28271484375 0.7 185.092109680176 7670.46264648438 0.98 185.542449951172 2855.73461914062 0.37 185.871612548828 3396.39013671875 0.43 187.072006225586 5646.04931640625 0.72 187.14453125 13237.7275390625 1.69 201.123558044434 90016.916015625 11.51 203.103271484375 37406.94921875 4.78 206.911346435547 3781.48364257812 0.48 207.097763061523 12926.41796875 1.65 219.134170532227 27957.478515625 3.57 224.080871582031 4288.7607421875 0.55 258.145782470703 27850.513671875 3.56 259.127563476562 6199.59521484375 0.79 265.652374267578 3211.76806640625 0.41 276.698638916016 3204.525390625 0.41 279.226867675781 3227.61767578125 0.41 291.824340820312 2872.27758789062 0.37 302.171600341797 14686.783203125 1.88 342.055236816406 3642.53344726562 0.47 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 129.365707397461 3141.83325195312 52.63 155.72932434082 2785.9228515625 46.67 190.997634887695 3309.103515625 55.44 323.039398193359 5969.2158203125 100 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 106.13370513916 3051.279296875 23.05 128.50553894043 3386.35693359375 25.58 137.635299682617 2781.98217773438 21.02 144.017776489258 2624.34545898438 19.83 153.065856933594 2935.0458984375 22.17 174.750671386719 2664.54467773438 20.13 179.621505737305 2628.43286132812 19.86 190.996322631836 6637.37841796875 50.14 211.282440185547 2709.78198242188 20.47 212.091339111328 2775.75756835938 20.97 222.567947387695 2769.4775390625 20.92 256.982543945312 3841.45336914062 29.02 305.012542724609 5284.28857421875 39.92 323.039276123047 13236.58203125 100 344.520050048828 3327.75537109375 25.14 348.558624267578 3066.99365234375 23.17 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:2 | 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_intra' 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:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 102.05542755127 26123.17578125 43.2 109.076393127441 4476.58837890625 7.4 157.133689880371 51649.9677734375 85.42 201.086990356445 60467.7214355469 100 219.097457885742 39047.7158203125 64.58 233.113204956055 43104.4912109375 71.29 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 102.055435180664 27922.4780273438 36.54 130.049758911133 24178.3735351562 31.64 157.133659362793 76408.0869140625 100 233.113571166992 44630.1259765625 58.41 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 102.055374145508 34924.125 11.94 105.638916015625 2670.29809570312 0.91 115.054656982422 6235.50390625 2.13 117.057525634766 7535.74072265625 2.58 117.070014953613 3981.421875 1.36 118.06526184082 3313.49340820312 1.13 130.050109863281 5298.71533203125 1.81 130.065170288086 154406.5 52.78 130.162689208984 3056.7685546875 1.04 132.071838378906 3012.13842773438 1.03 132.081115722656 124344.254394531 42.51 132.654556274414 3404.462890625 1.16 142.065338134766 21583.1640625 7.38 144.081016540527 114671.080444336 39.2 146.03205871582 3363.439453125 1.15 148.061050415039 5300.45068359375 1.81 159.091682434082 292531.884277344 100 160.075546264648 34526.1875 11.8 160.095016479492 10559.4853515625 3.61 161.097595214844 4805.8994140625 1.64 170.059982299805 211147.203125 72.18 170.158843994141 3004.7626953125 1.03 172.07551574707 4901.2236328125 1.68 182.887130737305 3075.35620117188 1.05 185.055389404297 3717.88793945312 1.27 187.143936157227 3376.67846679688 1.15 188.070907592773 6617.0166015625 2.26 194.829803466797 3063.95654296875 1.05 200.221343994141 3180.76538085938 1.09 237.655975341797 2828.33325195312 0.97 271.107147216797 3924.17333984375 1.34 278.594848632812 3003.77319335938 1.03 290.107299804688 6318.23876953125 2.16 292.225799560547 2910.02954101562 0.99 299.102294921875 15727.2548828125 5.38 317.113159179688 89027.9609375 30.43 319.119873046875 3982.1943359375 1.36 326.211242675781 3113.96240234375 1.06 341.972106933594 3192.58032226562 1.09 347.064605712891 3606.46557617188 1.23 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 102.039459228516 3126.5771484375 1.66 102.05541229248 22925.572265625 12.18 115.054595947266 4878.6552734375 2.59 117.05744934082 4621.91650390625 2.46 130.050003051758 4437.884765625 2.36 130.065055847168 50121.8770751953 26.63 132.080993652344 80571.0190429688 42.81 134.146469116211 3342.78857421875 1.78 142.065338134766 25176.822265625 13.38 142.121871948242 2997.10668945312 1.59 144.080917358398 76872.9123535156 40.85 156.029846191406 3091.78295898438 1.64 159.091720581055 188204.9296875 100 160.075439453125 19693.373046875 10.46 160.094833374023 12418.2783203125 6.6 170.059867858887 65065.7559814453 34.57 171.062759399414 3257.57153320312 1.73 175.081741333008 3287.94970703125 1.75 185.056060791016 4413.828125 2.35 187.143753051758 3404.30590820312 1.81 188.07096862793 4698.71533203125 2.5 211.62971496582 2979.23071289062 1.58 237.822662353516 3933.26025390625 2.09 243.971221923828 3058.2705078125 1.62 267.561004638672 3180.29345703125 1.69 275.105682373047 4434.3291015625 2.36 290.108581542969 7415.12744140625 3.94 299.102355957031 15771.7763671875 8.38 317.112731933594 53765.765625 28.57 331.68310546875 3073.66259765625 1.63 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:1 | 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_intra' 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:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 101.071441650391 38855.85546875 15.57 102.055362701416 15487.4990234375 6.2 106.050285339355 66337.3125 26.57 120.065902709961 29009.529296875 11.62 129.066116333008 60496.7890625 24.23 129.102470397949 10048.8530273438 4.03 130.050033569336 20780.3076171875 8.32 131.117866516113 46905.7756347656 18.79 133.060775756836 12427.3515625 4.98 136.061645507812 90744.3984375 36.35 138.091415405273 14158.41796875 5.67 147.076156616211 5174.88916015625 2.07 154.049865722656 16886.4985351562 6.76 157.061103820801 11410.8273925781 4.57 169.133522033691 34432.833984375 13.79 171.075454711914 14816.5717773438 5.94 173.128326416016 10818.0096435547 4.33 183.113021850586 27507.544921875 11.02 187.144248962402 44250.6684570312 17.73 196.144470214844 249633.48046875 100 197.128448486328 104142.390625 41.72 199.071197509766 12615.224609375 5.05 200.05534362793 19542.0102539062 7.83 200.139198303223 16877.7907714844 6.76 211.107528686523 22957.8161621094 9.2 214.154998779297 81418.5380859375 32.62 216.097595214844 94867.9609375 38 217.081878662109 45287.48046875 18.14 224.139167785645 42035.3784179688 16.84 225.123306274414 20626.63671875 8.26 228.134223937988 7684.0546875 3.08 230.113746643066 16533.8125 6.62 234.108215332031 17959.0493164062 7.19 242.15062713623 17147.7495117188 6.87 329.181610107422 16518.06640625 6.62 347.136184692383 4085.76953125 1.64 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 101.071472167969 45171.87890625 15.13 102.055507659912 11715.1706542969 3.92 106.050277709961 94428.2109375 31.63 119.081886291504 20982.5908203125 7.03 120.065902709961 44412.1796875 14.88 129.065979003906 17099.861328125 5.73 129.10262298584 6296.30126953125 2.11 130.049995422363 43451.9609375 14.55 131.117980957031 70131.5363769531 23.49 133.060958862305 7111.97705078125 2.38 136.061737060547 77739.6875 26.04 138.091125488281 20410.3193359375 6.84 142.123107910156 4127.76293945312 1.38 147.076416015625 37106.916015625 12.43 155.117904663086 11958.1408691406 4.01 169.133430480957 38866.642578125 13.02 171.076217651367 17129.9819335938 5.74 173.128471374512 27745.3078613281 9.29 183.112846374512 22428.4895019531 7.51 187.144104003906 26486.3369140625 8.87 195.076560974121 4683.19836425781 1.57 196.144493103027 298536.97265625 100 197.127998352051 244996.711914062 82.07 199.071243286133 31779.052734375 10.64 200.139312744141 21929.404296875 7.35 211.108215332031 27270.3000488281 9.13 214.154899597168 117050.339355469 39.21 216.097808837891 64064.9287109375 21.46 217.081855773926 51523.7978515625 17.26 225.123397827148 34381.244140625 11.52 228.13459777832 7211.38134765625 2.42 234.108520507812 27310.677734375 9.15 242.149490356445 26381.802734375 8.84 329.181365966797 6031.48583984375 2.02 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 105.000904083252 16339.5595703125 2.95 105.978302001953 16388.6499023438 2.96 117.996154785156 6805.88110351562 1.23 120.081001281738 12795.6015625 2.31 122.027229309082 553689.875 100 130.049987792969 83805.9453125 15.14 131.993957519531 7682.41979980469 1.39 153.065650939941 19282.65625 3.48 155.081192016602 14691.1552734375 2.65 177.999130249023 88241.15625 15.94 181.060745239258 13317.8837890625 2.41 185.037841796875 56057.61328125 10.12 195.025650024414 155284.953125 28.05 199.071708679199 22317.4033203125 4.03 205.994300842285 15936.7641601562 2.88 223.020401000977 77419.640625 13.98 231.043319702148 218621.484375 39.48 289.030120849609 19431.6870117188 3.51 335.035934448242 6131.04125976562 1.11 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.055809020996 3488.69775390625 0.63 105.00089263916 16334.1181640625 2.96 105.978260040283 15315.5444335938 2.77 114.001266479492 4553.93688964844 0.82 117.995872497559 6745.97436523438 1.22 120.081207275391 13251.1450195312 2.4 122.027244567871 552551.75 100 130.050048828125 89298.3984375 16.16 153.065902709961 21011.271484375 3.8 155.081451416016 13185.5791015625 2.39 159.021842956543 3775.62109375 0.68 177.998962402344 79399.4765625 14.37 181.061080932617 6710.4765625 1.21 185.03791809082 60947.17578125 11.03 195.025588989258 165717.125 29.99 199.071365356445 30928.1953125 5.6 205.993774414062 10139.4860839844 1.84 223.020645141602 73948.546875 13.38 231.04328918457 206556.171875 37.38 289.031402587891 22851.3984375 4.14 335.03662109375 9595.59008789062 1.74 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 100.039588928223 12111.5087890625 4.67 107.049629211426 4299.3486328125 1.66 110.023170471191 3329.40161132812 1.28 113.107704162598 4920.34716796875 1.9 116.034530639648 7970.45849609375 3.07 116.070457458496 3458.05126953125 1.33 116.985847473145 13577.693359375 5.23 119.073257446289 52893.6640625 20.38 130.049957275391 20132.3671875 7.76 133.060897827148 144405.171875 55.65 134.060043334961 17994.07421875 6.93 134.981506347656 5619.01708984375 2.17 135.068466186523 23966.64453125 9.24 138.09162902832 13969.5419921875 5.38 141.102188110352 37979.31640625 14.64 143.118011474609 7567.67626953125 2.92 147.076568603516 19166.4921875 7.39 155.117233276367 6305.6201171875 2.43 156.102005004883 36974.96875 14.25 158.013305664062 4057.98681640625 1.56 165.070190429688 5099.9306640625 1.97 171.112991333008 4143.97216796875 1.6 173.092239379883 15757.16796875 6.07 179.085739135742 7024.31640625 2.71 181.064788818359 5268.21240234375 2.03 181.101837158203 5614.2802734375 2.16 183.080139160156 12282.3447265625 4.73 183.113555908203 29961.744140625 11.55 184.096923828125 12666.150390625 4.88 187.075881958008 4133.361328125 1.59 187.142852783203 3805.51293945312 1.47 188.072265625 11006.3916015625 4.24 189.04345703125 4672.9296875 1.8 191.085342407227 22742.767578125 8.76 194.072357177734 13341.189453125 5.14 195.080490112305 19792.763671875 7.63 201.123229980469 259482.203125 100 207.079467773438 39465.890625 15.21 209.096343994141 56589.96875 21.81 210.067993164062 4406.3505859375 1.7 211.075164794922 20023.044921875 7.72 213.090377807617 18122.58984375 6.98 215.072402954102 3484.60229492188 1.34 219.079452514648 26361.6953125 10.16 221.060852050781 4412.328125 1.7 222.067459106445 3540.63134765625 1.36 223.074951171875 7758.408203125 2.99 224.080169677734 7972.9208984375 3.07 225.090362548828 25800.498046875 9.94 229.083251953125 3768.3662109375 1.45 229.118225097656 12735.6953125 4.91 230.070190429688 5364.15283203125 2.07 235.075057983398 126146.1484375 48.61 237.090667724609 160906.78125 62.01 239.069213867188 14495.7060546875 5.59 240.101486206055 4774.25439453125 1.84 241.085800170898 46825.71484375 18.05 242.118072509766 7847.2568359375 3.02 248.07975769043 6978.37646484375 2.69 248.124008178711 5452.91552734375 2.1 252.101409912109 75927.4921875 29.26 253.086029052734 26955.53515625 10.39 254.117233276367 172187.140625 66.36 256.095886230469 16094.89453125 6.2 256.129821777344 3579.3505859375 1.38 257.084869384766 6229.66748046875 2.4 263.070037841797 17579.080078125 6.77 265.084991455078 22661.712890625 8.73 269.128082275391 117529.4765625 45.29 270.111968994141 75451.5546875 29.08 271.095458984375 6631.2734375 2.56 280.097412109375 8217.4287109375 3.17 281.081176757812 37312.8984375 14.38 281.109832763672 5784.72265625 2.23 283.096374511719 65701.3984375 25.32 298.107055664062 90345.890625 34.82 299.091491699219 8044.08203125 3.1 300.122497558594 13494.9658203125 5.2 315.133636474609 233480.109375 89.98 316.117401123047 35712.87890625 13.76 319.153411865234 5623.4189453125 2.17 327.087799072266 5716.10888671875 2.2 343.513671875 4175.29833984375 1.61 344.113220214844 18831.517578125 7.26 361.139190673828 34313.515625 13.22 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 515 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.071388244629 21639.20703125 9.06 102.055397033691 133039.03125 55.68 116.071235656738 6828.22705078125 2.86 120.065765380859 130987.234375 54.82 130.049713134766 31560.658203125 13.21 140.070526123047 15615.0712890625 6.53 142.122497558594 13916.052734375 5.82 143.118209838867 4314.509765625 1.81 148.060516357422 5441.0029296875 2.28 152.107116699219 3751.466796875 1.57 170.118240356445 7807.0615234375 3.27 185.091690063477 8135.95751953125 3.4 187.144073486328 89444.8828125 37.43 197.12907409668 16842.912109375 7.05 213.086547851562 81395.3359375 34.06 215.138931274414 238945.421875 100 231.097518920898 133114.140625 55.71 231.119110107422 6252.3779296875 2.62 231.143371582031 3239.9208984375 1.36 242.328903198242 3181.13891601562 1.33 243.133941650391 51009.54296875 21.35 249.107604980469 10863.931640625 4.55 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071533203125 23256.37109375 10.65 102.055381774902 115666.3125 52.95 102.202476501465 3083.99609375 1.41 112.222114562988 3042.80590820312 1.39 120.065734863281 114522.625 52.43 130.049789428711 26518.72265625 12.14 140.070571899414 7451.79248046875 3.41 142.122940063477 7232.68798828125 3.31 143.118148803711 3675.23364257812 1.68 148.061187744141 3808.60888671875 1.74 154.849838256836 3004.14819335938 1.38 169.06022644043 4621.54443359375 2.12 170.11799621582 7611.681640625 3.48 185.09260559082 14651.4423828125 6.71 187.144119262695 120661.4453125 55.24 197.129119873047 4198.2587890625 1.92 202.127166748047 4503.88134765625 2.06 213.087188720703 76450.1328125 35 215.139007568359 218449.890625 100 231.097671508789 138937.828125 63.6 238.79475402832 3672.62524414062 1.68 243.133636474609 43720.54296875 20.01 249.107650756836 5705.5341796875 2.61 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 100.313407897949 6955.587890625 2.46 103.620452880859 5906.43359375 2.09 119.049507141113 64195.64453125 22.75 120.495223999023 7355.00341796875 2.61 123.044242858887 108771.984375 38.55 124.589881896973 6751.685546875 2.39 136.07568359375 282181.375 100 147.044326782227 42011.515625 14.89 152.85009765625 7171.017578125 2.54 165.054473876953 226403.40625 80.23 182.081146240234 131745.671875 46.69 215.139312744141 8024.45361328125 2.84 216.112915039062 12873.7197265625 4.56 216.143112182617 8893.7724609375 3.15 351.907806396484 7833.08203125 2.78 362.615264892578 7317.9599609375 2.59 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 119.049301147461 70843.5703125 21.06 123.044204711914 107581.75 31.98 136.075729370117 336374.71875 100 147.043792724609 58860.91015625 17.5 160.325393676758 6112.95458984375 1.82 165.054580688477 253447.875 75.35 182.081176757812 139566.4375 41.49 216.112899780273 12982.91015625 3.86 246.316207885742 5869.61962890625 1.74 253.381652832031 6271.06396484375 1.86 353.493469238281 6891.98046875 2.05 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:2 | 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_intra' 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:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.071388244629 10320.2995605469 12.87 102.055366516113 13112.5480957031 16.36 116.034637451172 3510.90710449219 4.38 129.066009521484 15192.037109375 18.95 129.102279663086 13733.3583984375 17.13 130.049987792969 80171.9140625 100 130.086296081543 5697.1201171875 7.11 133.060890197754 13363.5390625 16.67 134.044990539551 19081.3818359375 23.8 138.091339111328 3703.9326171875 4.62 141.102409362793 13339.2260742188 16.64 147.076431274414 57417.9453125 71.62 148.060569763184 4422.49047851562 5.52 183.113189697266 5971.2109375 7.45 187.107246398926 36474.6630859375 45.5 196.144485473633 13343.3974609375 16.64 197.128677368164 16694.6728515625 20.82 200.139434814453 7096.67138671875 8.85 201.123291015625 49165.94921875 61.33 215.139579772949 31059.5698242188 38.74 229.11856842041 7129.09887695312 8.89 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.071418762207 15644.1923828125 37.42 102.055549621582 26777.037109375 64.04 129.066070556641 6207.2783203125 14.85 129.10237121582 12822.3798828125 30.67 130.049926757812 37559.9716796875 89.83 133.060806274414 14907.283203125 35.65 134.044662475586 5043.2861328125 12.06 138.091209411621 4456.18994140625 10.66 141.102203369141 10635.4230957031 25.44 147.076293945312 41811.7578125 100 148.060348510742 4282.16796875 10.24 155.117980957031 10163.3474121094 24.31 183.113204956055 16438.5219726562 39.32 187.107887268066 23889.115234375 57.13 196.144416809082 17163.5512695312 41.05 197.128570556641 21672.10546875 51.83 200.139213562012 24325.0087890625 58.18 201.123519897461 21752.84765625 52.03 215.13939666748 15364.1811523438 36.75 229.117965698242 6342.74047851562 15.17 244.092918395996 9322.70654296875 22.3 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 102.766708374023 3929.609375 7.41 117.806762695312 3366.19604492188 6.35 118.686012268066 3622.3388671875 6.83 123.743171691895 3217.89379882812 6.07 125.071006774902 5570.35595703125 10.5 128.317962646484 2899.56469726562 5.47 136.075881958008 20010.845703125 37.73 155.045272827148 3647.17114257812 6.88 165.054244995117 5754.60986328125 10.85 167.081008911133 6179.26220703125 11.65 175.066543579102 3524.22631835938 6.64 185.092147827148 53042.44140625 100 196.061447143555 4606.38916015625 8.68 213.08674621582 5382.7021484375 10.15 279.134704589844 22566.8359375 42.54 317.111999511719 7535.61669921875 14.21 359.123138427734 5193.3125 9.79 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 125.071266174316 18474.486328125 35.71 136.07585144043 26903.927734375 52 142.836349487305 3245.5166015625 6.27 147.454162597656 3399.47290039062 6.57 151.377349853516 3015.4287109375 5.83 167.082138061523 5944.7177734375 11.49 182.081329345703 4438.41357421875 8.58 185.091857910156 51733.65234375 100 196.059860229492 4624.06640625 8.94 211.785034179688 3312.98022460938 6.4 213.087020874023 7644.798828125 14.78 243.112808227539 6943.72216796875 13.42 243.903228759766 3231.54345703125 6.25 279.133819580078 18169.6484375 35.12 317.114227294922 13560.7890625 26.21 359.126098632812 3799.70556640625 7.34 394.346771240234 3509.42309570312 6.78 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 100.988975524902 47076.8515625 1.12 108.061096191406 3763.66381835938 0.09 109.599235534668 2997.06420898438 0.07 116.995063781738 70216.3365478516 1.67 124.999984741211 42946.36328125 1.02 136.999877929688 238328.71875 5.67 140.010681152344 93211.8828125 2.22 140.528503417969 8499.00390625 0.2 155.01033782959 4202327.1796875 100 156.014068603516 18942.033203125 0.45 157.014785766602 85852.5703125 2.04 159.085784912109 3452.07983398438 0.08 169.349212646484 3243.4013671875 0.08 173.02074432373 342223.037841797 8.14 173.036026000977 18195.396484375 0.43 173.584411621094 3040.2529296875 0.07 175.025650024414 7430.17431640625 0.18 178.950942993164 31425.779296875 0.75 193.485229492188 3269.10034179688 0.08 196.037170410156 44366.0078125 1.06 201.402801513672 7493.45556640625 0.18 211.036468505859 265549.441650391 6.32 213.640502929688 9425.62890625 0.22 216.965560913086 144223.203125 3.43 229.04704284668 521291.78125 12.4 231.051712036133 6051.41162109375 0.14 234.976585388184 311908.163330078 7.42 236.98127746582 5809.45556640625 0.14 247.057693481445 135150.9375 3.22 291.002990722656 192032.71875 4.57 309.012908935547 35465.66796875 0.84 311.400085449219 10430.2568359375 0.25 376.881713867188 8704.376953125 0.21 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.988807678223 40817.30859375 0.95 101.309761047363 3056.51245117188 0.07 116.995010375977 152569.53125 3.57 123.777450561523 8107.2958984375 0.19 124.999740600586 60736.56640625 1.42 136.999847412109 264684 6.19 140.010818481445 98667.4140625 2.31 140.450241088867 8842.6044921875 0.21 141.789901733398 3405.86743164062 0.08 155.010330200195 4279122.8828125 100 156.01383972168 16251.8291015625 0.38 157.014694213867 89120.7421875 2.08 173.020904541016 363787.670166016 8.5 175.025650024414 12913.28515625 0.3 178.950073242188 34890.97265625 0.82 195.501876831055 7862.93017578125 0.18 196.036972045898 55461.46484375 1.3 211.036682128906 265916.063476562 6.21 213.039443969727 4484.9384765625 0.1 216.965789794922 140906.8125 3.29 222.872299194336 7800.2646484375 0.18 229.047004699707 251942.129150391 5.89 229.070068359375 19001.33984375 0.44 231.051651000977 4658.02783203125 0.11 234.976547241211 646214.5 15.1 236.980819702148 4265.56103515625 0.1 247.057281494141 127103.421875 2.97 254.277374267578 4000.4482421875 0.09 257.992340087891 16358.1513671875 0.38 291.002960205078 215600.65625 5.04 309.01318359375 13654.2666015625 0.32 364.542114257812 7702.04541015625 0.18 373.381866455078 3680.00122070312 0.09 404.745391845703 7731.3017578125 0.18 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 136.051010131836 4214.84375 1.66 136.061798095703 154229.46875 60.57 137.045776367188 254645.9375 100 152.028915405273 3706.61962890625 1.46 176.857574462891 3244.943359375 1.27 191.558868408203 3635.75805664062 1.43 215.409362792969 3903.9443359375 1.53 254.295944213867 4236.8359375 1.66 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 136.061737060547 186923.140625 67.72 137.045791625977 276035.78125 100 149.350723266602 2960.25122070312 1.07 155.559341430664 3138.55590820312 1.14 207.745498657227 2866.4462890625 1.04 305.455352783203 3670.34033203125 1.33 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:2 | 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_intra' 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:1 | 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_intra' 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:2 | 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_intra' 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:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055618286133 3558.69995117188 20.47 120.081420898438 3910.62768554688 22.49 132.10188293457 4685.72998046875 26.95 139.996002197266 3161.169921875 18.18 164.107666015625 5133.0185546875 29.52 169.504211425781 3314.57250976562 19.06 230.140182495117 3358.00244140625 19.31 241.255187988281 3994.02172851562 22.97 243.135986328125 4222.09765625 24.28 339.154357910156 17388.83984375 100 387.176788330078 4423.681640625 25.44 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 120.080558776855 4530.3798828125 17.86 132.1025390625 3071.50122070312 12.11 152.552886962891 3656.74609375 14.41 164.107437133789 5435.71533203125 21.43 174.759521484375 3360.31762695312 13.25 243.135345458984 3760.61889648438 14.82 244.20588684082 3930.2548828125 15.49 267.45654296875 4267.03759765625 16.82 339.155120849609 25369.70703125 100 404.268035888672 3815.27880859375 15.04 438.548736572266 3631.70874023438 14.32 442.898986816406 3885.36962890625 15.31 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:1 | 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_intra' 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:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 100.719017028809 3763.74951171875 0.57 109.076595306396 20442.921875 3.11 110.071876525879 18479.02734375 2.81 112.021877288818 72387.22265625 11.01 114.025039672852 16686.34765625 2.54 114.037719726562 11003.4890136719 1.67 122.071762084961 6811.41235351562 1.04 126.549896240234 3256.05395507812 0.5 127.032592773438 448684.75 68.27 128.040390014648 657266.875 100 129.048179626465 55547.58203125 8.45 136.077117919922 5078.5029296875 0.77 136.087356567383 18493.7109375 2.81 137.094940185547 28210.2763671875 4.29 138.102676391602 25823.4453125 3.93 139.032333374023 74346.296875 11.31 140.147064208984 3347.60473632812 0.51 141.048072814941 133764.0234375 20.35 145.079452514648 3976.85620117188 0.61 155.081420898438 31612.9091796875 4.81 156.059188842773 3926.3798828125 0.6 160.03018951416 27253.384765625 4.15 164.081840515137 6521.48608398438 0.99 167.02758026123 7541.39672851562 1.15 168.059814453125 8062.05712890625 1.23 169.067504882812 5221.84265136719 0.79 170.074600219727 141300.9453125 21.5 182.092414855957 361618.75 55.02 184.108306884766 20098.4853515625 3.06 185.037666320801 78874.28125 12 200.7451171875 3717.48681640625 0.57 208.914321899414 3762.73291015625 0.57 212.58805847168 3808.69091796875 0.58 214.06436920166 39215.94140625 5.97 215.071594238281 30723.140625 4.67 215.073211669922 13744.177734375 2.09 216.080017089844 236565.921875 35.99 217.347595214844 4307.0146484375 0.66 220.97737121582 4221.736328125 0.64 328.149810791016 4235.30517578125 0.64 429.13703918457 48336.736328125 7.35 429.189208984375 7144.87353515625 1.09 443.335296630859 3914.4736328125 0.6 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 100.022125244141 4625.44140625 0.61 107.576271057129 4735.4990234375 0.62 109.076454162598 20519.05859375 2.68 110.071571350098 11008.3984375 1.44 110.401245117188 3418.24340820312 0.45 112.021862030029 87604.24609375 11.46 113.366981506348 3165.77563476562 0.41 114.024726867676 6157.892578125 0.81 114.03742980957 12645.9365234375 1.65 115.541198730469 3385.00244140625 0.44 121.469749450684 3152.97924804688 0.41 122.071521759033 6221.669921875 0.81 126.233474731445 3327.49194335938 0.44 127.032573699951 493592.96875 64.58 128.040382385254 764253.75 100 129.048187255859 59057.240234375 7.73 129.066558837891 4622.013671875 0.6 131.77490234375 3932.56909179688 0.51 136.077026367188 5215.736328125 0.68 136.086791992188 24540.8828125 3.21 137.094818115234 36608.92578125 4.79 138.102523803711 30790.3271484375 4.03 139.032440185547 79956.83984375 10.46 140.118263244629 5251.27661132812 0.69 141.048011779785 153528.84375 20.09 142.019592285156 3923.31298828125 0.51 155.081085205078 37450.2578125 4.9 155.081878662109 42803.56640625 5.6 156.059112548828 3953.724609375 0.52 158.311553955078 3326.94677734375 0.44 160.02978515625 27990.0966796875 3.66 160.364395141602 3934.6845703125 0.51 164.081848144531 7248.45434570312 0.95 167.027755737305 11118.9333496094 1.45 168.05908203125 4920.30078125 0.64 170.074562072754 167438.1875 21.91 182.092376708984 389782 51 184.107955932617 24972.748046875 3.27 185.037872314453 87189.30859375 11.41 192.237030029297 4258.80029296875 0.56 214.063896179199 41023.2734375 5.37 215.072593688965 25522.125 3.34 216.080032348633 244054.8359375 31.93 429.137741088867 48286.349609375 6.32 429.190673828125 6378.42626953125 0.83 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:1 | 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_intra' 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:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 132.101959228516 26250.365234375 82.02 147.764419555664 3555.626953125 11.11 173.128616333008 14910.4609375 46.59 219.134216308594 19101.32421875 59.68 237.121032714844 7274.22998046875 22.73 241.079193115234 6411.599609375 20.03 272.117065429688 3352.75439453125 10.48 338.132080078125 19161.25 59.87 434.605041503906 3691.54809570312 11.53 437.200073242188 32005.328125 100 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.581962585449 3264.87109375 10.21 116.071166992188 3482.65063476562 10.89 132.102020263672 19473.271484375 60.91 140.506622314453 3661.59790039062 11.45 166.32194519043 3513.9169921875 10.99 173.128753662109 15184.3408203125 47.5 190.630355834961 3462.4130859375 10.83 219.134170532227 18775.388671875 58.73 223.021774291992 3237.18212890625 10.13 237.121124267578 13793.3681640625 43.15 241.079345703125 14506.5341796875 45.38 272.986541748047 3474.1796875 10.87 298.806793212891 3269.32861328125 10.23 319.409149169922 3631.1552734375 11.36 328.813140869141 3904.8525390625 12.21 338.132141113281 23234.115234375 72.68 437.202575683594 31969.298828125 100 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 173.128677368164 4687.68310546875 10.24 242.185913085938 4649.87841796875 10.16 431.172515869141 3883.38818359375 8.48 452.188873291016 45768.69140625 100 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 9.16 104.049896240234 3122.90185546875 7.56 116.335182189941 3076.12817382812 7.45 116.576026916504 2942.82885742188 7.12 173.128372192383 19179.625 46.43 183.460662841797 3233.1337890625 7.83 452.1904296875 41310.8359375 100 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 112.037246704102 77182.6015625 4.57 150.591278076172 5008.4482421875 0.3 153.052520751953 54224.6796875 3.21 194.079025268555 6284.025390625 0.37 224.089447021484 78458.5234375 4.65 242.099761962891 1689058.875 100 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 108.938446044922 3487.57153320312 0.29 110.10814666748 3973.40063476562 0.33 112.037155151367 50994.21484375 4.27 143.304336547852 4037.703125 0.34 153.052108764648 29027.23828125 2.43 194.078918457031 4671.78271484375 0.39 224.089462280273 48872.16015625 4.09 242.09977722168 1194436.5 100 483.839416503906 4609.6552734375 0.39 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:2 | 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_intra' 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:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.055404663086 20465.25 11.34 102.06177520752 3275.78784179688 1.82 103.278198242188 3364.96044921875 1.86 112.885681152344 3330.005859375 1.85 116.070892333984 18159.37890625 10.06 126.054763793945 43490.20703125 24.1 127.058601379395 15861.7431640625 8.79 130.049987792969 19434.638671875 10.77 131.052932739258 3582.9775390625 1.99 138.054931640625 180482.1875 100 139.058502197266 99697.390625 55.24 144.065490722656 49917.9921875 27.66 145.068832397461 21013.943359375 11.64 148.06037902832 60128.3203125 33.32 149.063781738281 16193.435546875 8.97 164.992126464844 3413.22827148438 1.89 168.065734863281 34263.20703125 18.98 169.069137573242 19527.5078125 10.82 186.076034545898 28047.16015625 15.54 187.079391479492 15926.552734375 8.82 218.489898681641 3360.4560546875 1.86 276.075775146484 5057.33740234375 2.8 292.791442871094 3937.0400390625 2.18 302.142669677734 24162.619140625 13.39 396.660095214844 3955.03051757812 2.19 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055328369141 21638.3720703125 9.68 103.568260192871 3338.787109375 1.49 109.02855682373 5442.65234375 2.43 116.070835113525 21049.765625 9.41 117.074157714844 4382.4052734375 1.96 126.055213928223 41902.8525390625 18.74 127.058479309082 14950.4484863281 6.69 130.050033569336 14948.8615722656 6.69 138.054969787598 223585.640625 100 139.058395385742 101133.3359375 45.23 144.065582275391 54659.2109375 24.45 145.068962097168 24206.9794921875 10.83 148.060363769531 70912.591796875 31.72 149.06404876709 22971.0654296875 10.27 168.065612792969 34680.978515625 15.51 169.069068908691 26441.759765625 11.83 186.076217651367 28306.1328125 12.66 187.079689025879 22004.34375 9.84 199.405822753906 3979.18115234375 1.78 241.122634887695 3873.60595703125 1.73 259.666381835938 4058.85961914062 1.82 267.132629394531 3835.806640625 1.72 276.075805664062 5290.05908203125 2.37 301.13948059082 13626.3889160156 6.09 302.141830444336 26676.0341796875 11.93 360.640808105469 4196.35400390625 1.88 480.125091552734 3905.12133789062 1.75 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 103.690208435059 5716.66162109375 0.05 112.050834655762 10987300 100 174.621200561523 5244.80419921875 0.05 200.266555786133 5990.37744140625 0.05 244.092468261719 104115.34375 0.95 448.8837890625 6051.86181640625 0.06 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 112.050857543945 12582074 100 244.092895507812 124155.421875 0.99 294.906677246094 6473.75732421875 0.05 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055335998535 154721.296875 15 102.392883300781 3496.21337890625 0.34 108.04434967041 4591.63720703125 0.45 109.028770446777 37006.1171875 3.59 112.050483703613 5202.08544921875 0.5 114.055534362793 7487.91796875 0.73 116.070945739746 152841.71875 14.82 126.055137634277 384054.9375 37.24 127.038932800293 16765.65234375 1.63 130.049896240234 134547.890625 13.05 131.064346313477 4367.2939453125 0.42 133.538024902344 3557.1923828125 0.34 134.355972290039 4310.93603515625 0.42 138.054977416992 1031208.0625 100 140.379119873047 4150.32763671875 0.4 144.054061889648 6955.7412109375 0.67 144.065582275391 279825.71875 27.14 148.060394287109 517862.25 50.22 168.051147460938 6748.05224609375 0.65 168.065536499023 166781.046875 16.17 186.076080322266 123645.5625 11.99 219.097274780273 9423.3818359375 0.91 230.102645874023 6362.16259765625 0.62 258.096160888672 9424.5302734375 0.91 285.323272705078 4496.87939453125 0.44 291.116821289062 6737.97021484375 0.65 301.107269287109 5462.4970703125 0.53 301.138977050781 93043.8828125 9.02 319.864624023438 4290.947265625 0.42 329.134429931641 7357.294921875 0.71 426.685913085938 4104.65283203125 0.4 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 101.02392578125 4665.49853515625 0.46 102.05541229248 139830.640625 13.9 108.044906616211 7338.142578125 0.73 109.028587341309 34949.8125 3.47 110.060516357422 4515.4990234375 0.45 114.055053710938 8607.400390625 0.86 116.070930480957 143212.125 14.24 126.055122375488 382392.125 38.01 127.039169311523 22511.798828125 2.24 130.049911499023 114702.28125 11.4 136.169921875 4170.79638671875 0.41 138.054992675781 1006045.75 100 144.065567016602 271017.65625 26.94 148.060394287109 530132.8125 52.69 150.054046630859 3918.6318359375 0.39 168.065612792969 182116.0625 18.1 186.076141357422 123048.53125 12.23 197.289779663086 4408.47607421875 0.44 219.09797668457 7606.20068359375 0.76 230.102798461914 9371.7431640625 0.93 239.558517456055 4159.935546875 0.41 258.096801757812 15609.2587890625 1.55 291.118927001953 8675.626953125 0.86 301.139556884766 84987.3046875 8.45 302.220367431641 3734.84155273438 0.37 329.133361816406 18578.4765625 1.85 332.25048828125 4750.3056640625 0.47 342.581665039062 3982.03881835938 0.4 376.824645996094 3809.353515625 0.38 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 110.071174621582 19027.2734375 1.64 113.020904541016 9368.123046875 0.81 126.054611206055 5812.5556640625 0.5 127.031745910645 4190.18701171875 0.36 136.075302124023 22934.310546875 1.98 137.078796386719 9176.759765625 0.79 138.054428100586 23509.2890625 2.03 148.036193847656 6227.35693359375 0.54 170.04133605957 5330.70458984375 0.46 186.075622558594 4476.88330078125 0.39 208.057647705078 61292.54296875 5.3 210.997604370117 4414.2978515625 0.38 214.955703735352 4026.87036132812 0.35 226.068435668945 138242.484375 11.95 236.147445678711 7551.0751953125 0.65 241.538787841797 4289.0048828125 0.37 279.094696044922 23287.87890625 2.01 297.103424072266 4021.5634765625 0.35 298.089477539062 604584.8125 52.24 313.098754882812 4193.3427734375 0.36 323.121063232422 447545.03125 38.67 351.115936279297 177400.859375 15.33 368.141418457031 7687.5947265625 0.66 369.126556396484 840579.1875 72.63 452.164520263672 46214.9140625 3.99 480.158355712891 21752.802734375 1.88 498.169158935547 1157278.375 100 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 101.778099060059 3795.03295898438 0.41 106.049766540527 6611.89404296875 0.71 109.610725402832 3484.1552734375 0.37 110.071022033691 19734.185546875 2.12 113.020729064941 9306.251953125 1 136.075790405273 30731.45703125 3.3 138.054565429688 21605.92578125 2.32 159.81298828125 3442.19995117188 0.37 167.347625732422 4180.2548828125 0.45 180.837631225586 3948.50952148438 0.42 184.057907104492 8015.86474609375 0.86 188.469665527344 3955.94091796875 0.42 195.686859130859 3936.31909179688 0.42 200.988327026367 3759.4541015625 0.4 208.058547973633 55579.5703125 5.97 226.046966552734 7511.52294921875 0.81 226.068435668945 155661.140625 16.71 236.14729309082 4748.50634765625 0.51 244.78190612793 4454.5654296875 0.48 276.721008300781 3612.77392578125 0.39 279.094757080078 26303.89453125 2.82 296.157531738281 4649.9521484375 0.5 298.089416503906 625621.25 67.16 308.5830078125 4018.92358398438 0.43 311.841857910156 3540.38208007812 0.38 323.121215820312 485592.5 52.13 351.116119384766 216191.140625 23.21 368.143646240234 8117.44580078125 0.87 369.124267578125 5257.81591796875 0.56 369.126617431641 931572.6875 100 452.164489746094 61435.125 6.59 480.157287597656 16194.7509765625 1.74 498.169326782227 640386.810058594 68.74 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:1 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 118.086380004883 7052.74462890625 0.36 119.035583496094 4770.26611328125 0.24 137.045806884766 1959734 100 143.80290222168 3752.88916015625 0.19 185.164245605469 6015.66552734375 0.31 188.177719116211 3627.47534179688 0.19 231.17024230957 75057.1484375 3.83 473.909973144531 4030.2705078125 0.21 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:2 | 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_intra' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.034912109375 5403.05908203125 0.28 118.08659362793 4443.796875 0.23 137.045791625977 1921419.375 100 231.170379638672 79803.1953125 4.15