Mercurial > repos > computational-metabolomics > mspurity_combineannotations
view test-data/createMSP_output_scans_all.msp @ 9:f11c129a4227 draft default tip
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
author | computational-metabolomics |
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date | Thu, 13 Jun 2024 11:40:53 +0000 |
parents | 7f3183988100 |
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RECORD_TITLE: MZ:112.0507 | RT:67.5 | grpid:12 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 112.050704956055 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 XCMS groupid (grpid): 12 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 112.050888061523 440629.6875 100 RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 12 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050880432129 565117.25 100 126.53768157959 2499.31469726562 0.44 RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 14 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 113.034782409668 13262784 100 RECORD_TITLE: MZ:113.0347 | RT:83.6 | grpid:14 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 14 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:113.0347 | RT:83.6 | grpid:14 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 113.034713745117 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 14 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 111.010963439941 2912.13012695312 1.32 113.000129699707 40987.0078125 18.63 113.008010864258 31639.541015625 14.38 113.034889221191 219966.0625 100 113.060173034668 14124.5009765625 6.42 113.070793151855 3284.5654296875 1.49 113.107765197754 7978.56494140625 3.63 122.0078125 3665.08813476562 1.67 133.994140625 1813.58288574219 0.82 RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070838928223 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016784667969 3725.93701171875 3.82 116.070854187012 97631.5859375 100 116.107086181641 3945.32666015625 4.04 RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070831298828 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 103.129020690918 4419.71240234375 0.25 116.016410827637 5682.14404296875 0.32 116.070899963379 1782171 100 130.027648925781 4081.13793945312 0.23 RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070770263672 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 17 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016830444336 14364.7841796875 9.61 116.070922851562 149471.265625 100 116.107421875 8359.9033203125 5.59 RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070816040039 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 XCMS groupid (grpid): 17 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 107.270111083984 1726.61291503906 1.71 116.016410827637 2890.4951171875 2.87 116.070892333984 100876.1328125 100 116.107200622559 2424.61303710938 2.4 RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 XCMS groupid (grpid): 17 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 116.070892333984 1847702.625 100 RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 116.070785522461 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411 XCMS groupid (grpid): 17 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.016609191895 4434.369140625 2.68 116.070899963379 165623.640625 100 116.107322692871 11372.48828125 6.87 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101821899414 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 117.877166748047 5004.6640625 1.83 132.101867675781 273406.25 100 RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 130.186950683594 121726.4453125 3.06 132.102035522461 3973065.5 100 RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 XCMS groupid (grpid): 41 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 132.102142333984 77799.46875 100 RECORD_TITLE: MZ:132.1019 | RT:73.7 | grpid:41 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786 XCMS groupid (grpid): 41 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 132.101989746094 402822.6875 100 144.278900146484 7715.68994140625 1.92 146.682891845703 7014.509765625 1.74 RECORD_TITLE: MZ:132.1018 | RT:73.7 | grpid:41 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.101806640625 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786 XCMS groupid (grpid): 41 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 104.964813232422 111113.6796875 3.34 132.102066040039 3328366.75 100 RECORD_TITLE: MZ:132.1019 | RT:73.7 | grpid:41 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 132.10188293457 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786 XCMS groupid (grpid): 41 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 115.43724822998 2424.57958984375 3.61 132.102035522461 67118.03125 100 RECORD_TITLE: MZ:137.0457 | RT:127 | grpid:47 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.03524017334 25444.263671875 4.06 112.051010131836 2055.68725585938 0.33 119.035636901855 19219.568359375 3.07 127.993309020996 1960.09631347656 0.31 136.124038696289 2269.25805664062 0.36 137.045867919922 626313 100 154.112442016602 2006.76232910156 0.32 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 47 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.860054016113 30638.400390625 0.09 110.028198242188 67928.296875 0.21 110.035293579102 1441146.625 4.36 110.559509277344 33952.66015625 0.1 112.050506591797 73567.3125 0.22 119.035423278809 1085099.625 3.28 128.045852661133 75962.28125 0.23 137.045822143555 33090892 100 138.030548095703 43127.65234375 0.13 RECORD_TITLE: MZ:137.0457 | RT:127.2 | grpid:47 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454 XCMS groupid (grpid): 47 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 109.06566619873 2550.77392578125 0.31 110.035385131836 39166.78515625 4.69 112.050643920898 2451.17553710938 0.29 119.035369873047 30733.126953125 3.68 137.045852661133 835163 100 138.029312133789 2125.6455078125 0.25 159.283874511719 2343.61376953125 0.28 RECORD_TITLE: MZ:137.0456 | RT:127.2 | grpid:47 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 137.045623779297 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454 XCMS groupid (grpid): 47 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 110.035171508789 541516.5625 4.44 112.050842285156 21607.146484375 0.18 119.020355224609 16488.48828125 0.14 119.035461425781 370753.6875 3.04 128.04508972168 18434.0234375 0.15 137.045776367188 12204322 100 RECORD_TITLE: MZ:138.0548 | RT:50.7 | grpid:48 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054763793945 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.06037902832 154849 5.48 110.07154083252 10831.705078125 0.38 112.638984680176 2110.72314453125 0.07 125.82527923584 2704.64916992188 0.1 133.075561523438 2757.38256835938 0.1 138.054885864258 2827643.5 100 142.371643066406 2126.2236328125 0.08 149.295120239258 2391.84985351562 0.08 154.050003051758 4839.1943359375 0.17 RECORD_TITLE: MZ:138.0549 | RT:50.7 | grpid:48 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.05485534668 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 110.060394287109 809952.625 6.12 110.07243347168 14605.1689453125 0.11 133.07551574707 8368.701171875 0.06 138.054916381836 13243313 100 154.049591064453 40592.00390625 0.31 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054748535156 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 104.561706542969 2237.48193359375 0.8 105.649337768555 1918.06628417969 0.69 110.060264587402 14235.369140625 5.1 112.067329406738 3035.64477539062 1.09 112.076034545898 2861.85229492188 1.03 114.089561462402 7900.39501953125 2.83 122.043327331543 19102.623046875 6.85 122.060127258301 17191.40234375 6.16 125.941802978516 2050.11328125 0.73 132.706451416016 2605.63745117188 0.93 138.054718017578 7778.22119140625 2.79 140.059799194336 278945.53125 100 140.068283081055 34274.2890625 12.29 151.918930053711 2187.79418945312 0.78 154.676849365234 1895.96264648438 0.68 RECORD_TITLE: MZ:138.0548 | RT:50.7 | grpid:48 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 XCMS groupid (grpid): 48 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.060348510742 36283.7578125 6.69 110.07194519043 2731.20166015625 0.5 138.018905639648 16821.951171875 3.1 138.055023193359 542459.3125 100 RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 XCMS groupid (grpid): 48 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 110.060409545898 151747.359375 6.55 110.071807861328 12626.90234375 0.54 128.93376159668 2266.6416015625 0.1 136.491333007812 2493.95458984375 0.11 138.054901123047 2317689.75 100 154.049453735352 5643.62890625 0.24 159.010818481445 2415.3876953125 0.1 RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 XCMS groupid (grpid): 48 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.060356140137 460011.53125 6.05 133.075698852539 4484.33251953125 0.06 138.054885864258 7605866.5 100 154.049728393555 24022.63671875 0.32 RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054824829102 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 XCMS groupid (grpid): 48 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 110.060348510742 4069.12109375 5.01 122.04337310791 4113.560546875 5.07 122.060043334961 10164.9873046875 12.53 138.054672241211 2520.85302734375 3.11 140.034606933594 2762.57080078125 3.4 140.059844970703 81146.265625 100 140.068984985352 20009.826171875 24.66 140.080047607422 3898.39721679688 4.8 140.11799621582 2213.65893554688 2.73 RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.054779052734 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338 XCMS groupid (grpid): 48 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 107.285202026367 2362.6787109375 0.64 110.060592651367 32966.80859375 8.97 110.071556091309 3176.22973632812 0.86 138.017440795898 19174.861328125 5.22 138.05500793457 367633.15625 100 147.150115966797 2258.70825195312 0.61 154.634841918945 2410.57446289062 0.66 RECORD_TITLE: MZ:138.0488 | RT:127 | grpid:49 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.048767089844 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 49 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:138.0488 | RT:126.4 | grpid:49 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 XCMS groupid (grpid): 49 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 111.032066345215 4279.24560546875 0.77 111.038848876953 24677.09765625 4.42 120.038902282715 18950.03125 3.39 137.396865844727 3584.59228515625 0.64 138.05012512207 558628.8125 100 RECORD_TITLE: MZ:140.0681 | RT:46.2 | grpid:51 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 140.068130493164 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 51 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:140.0681 | RT:46.3 | grpid:51 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 51 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:146.1175 | RT:46.2 | grpid:62 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 146.117492675781 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 62 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 101.070411682129 2306.69653320312 0.18 102.055847167969 2466.92114257812 0.19 118.065521240234 11230.220703125 0.86 128.071258544922 5083.78173828125 0.39 130.049835205078 43469.9453125 3.31 130.086441040039 3820.66918945312 0.29 146.117553710938 1311766.875 100 147.075866699219 2905.49487304688 0.22 RECORD_TITLE: MZ:146.1173 | RT:46.2 | grpid:62 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 146.117309570312 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 62 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 100.021820068359 11993.6435546875 1.11 108.055770874023 9930.2236328125 0.92 118.06534576416 13944.4609375 1.3 125.844314575195 2225.98388671875 0.21 128.070724487305 9680.466796875 0.9 130.049301147461 3144.66137695312 0.29 130.086624145508 3010.53491210938 0.28 146.028610229492 10309.349609375 0.96 146.059936523438 9525.1728515625 0.89 146.117538452148 1075921.125 100 150.785629272461 2500.5302734375 0.23 RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 62 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 108.055931091309 22471.4453125 0.13 112.465751647949 20960.951171875 0.12 128.070281982422 32862.80078125 0.19 144.766357421875 23252.271484375 0.13 146.117492675781 17260586 100 RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 146.117370605469 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 62 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 100.021903991699 25367.83984375 9.16 108.055641174316 3113.50927734375 1.12 114.566963195801 2266.10009765625 0.82 115.129852294922 2413.13818359375 0.87 118.06534576416 21870.080078125 7.89 130.049789428711 2536.23486328125 0.92 146.028137207031 3722.75390625 1.34 146.059906005859 12109.3056640625 4.37 146.117568969727 277069.8125 100 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.071250915527 3223.7529296875 0.09 102.047164916992 3041.80541992188 0.09 102.05525970459 4850.5537109375 0.14 103.054618835449 224978.265625 6.62 119.049324035645 3398717.25 100 123.77320098877 3188.40380859375 0.09 130.050064086914 63000.25 1.85 130.086273193359 109294.3984375 3.22 147.043960571289 952724 28.03 147.112701416016 13311.6767578125 0.39 160.07568359375 11708.4287109375 0.34 RECORD_TITLE: MZ:147.0439 | RT:70.5 | grpid:63 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 147.043853759766 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 63 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 101.071273803711 4550.1181640625 0.14 103.048835754395 5009.00244140625 0.15 103.054618835449 202457.375 6.18 119.049331665039 3278027.5 100 120.011581420898 2644.65014648438 0.08 129.069915771484 3654.64453125 0.11 130.049911499023 61348.62109375 1.87 130.086227416992 94937.890625 2.9 131.550384521484 3396.27563476562 0.1 136.545654296875 2581.0390625 0.08 147.043960571289 978799.1875 29.86 147.112838745117 14170.591796875 0.43 160.075088500977 3768.91259765625 0.11 RECORD_TITLE: MZ:147.0438 | RT:70.6 | grpid:63 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 63 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 101.071350097656 3549.74267578125 0.12 103.054641723633 188622.484375 6.21 112.236755371094 2519.7568359375 0.08 119.049362182617 3037621.25 100 120.011337280273 3365.046875 0.11 124.979553222656 2343.61987304688 0.08 129.070343017578 3855.43994140625 0.13 129.10237121582 3090.92822265625 0.1 130.050094604492 73624.921875 2.42 130.086318969727 80890.1640625 2.66 147.044006347656 834451.0625 27.47 147.079299926758 12881.609375 0.42 147.112747192383 5908.45263671875 0.19 152.669158935547 2885.892578125 0.1 160.076049804688 3953.13061523438 0.13 RECORD_TITLE: MZ:147.0438 | RT:70.6 | grpid:63 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 63 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 101.07152557373 2745.65698242188 0.08 102.055274963379 3918.08203125 0.12 103.054626464844 219682.390625 6.53 119.049339294434 3361922.25 100 126.545722961426 2381.10522460938 0.07 129.070129394531 2753.92504882812 0.08 130.049987792969 71854.2265625 2.14 130.076995849609 5364.62841796875 0.16 130.08625793457 95765.5234375 2.85 147.043991088867 928020.625 27.6 147.080383300781 14796.041015625 0.44 147.1123046875 5472.1298828125 0.16 160.076309204102 3128.19555664062 0.09 RECORD_TITLE: MZ:148.0426 | RT:64.4 | grpid:66 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 148.042587280273 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 66 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:148.0426 | RT:64.6 | grpid:66 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 66 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.00122833252 571447.9375 28.8 102.037757873535 37633.34765625 1.9 102.055305480957 19940.044921875 1.01 120.011611938477 1984001.875 100 130.050033569336 15060.462890625 0.76 130.086196899414 5560.50439453125 0.28 131.053466796875 4939.97802734375 0.25 131.089218139648 4804.13818359375 0.24 133.019287109375 34545.609375 1.74 134.027465820312 5199.03125 0.26 148.042617797852 1724357.375 86.91 157.48600769043 2885.98486328125 0.15 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 XCMS groupid (grpid): 67 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:91.4 | grpid:67 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 149.026321411133 AC$CHROMATOGRAPHY: RETENTION_TIME 91.376562 XCMS groupid (grpid): 67 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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$FOCUSED_ION: PRECURSOR_M/Z 150.058166503906 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 68 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 101.579109191895 20766.212890625 0.15 102.055404663086 4154222.25 29.71 104.053276062012 13982832 100 105.000991821289 131116.5625 0.94 105.037223815918 266003.90625 1.9 133.031875610352 9440187 67.51 150.038681030273 92384.0703125 0.66 150.058349609375 1694299.125 12.12 155.097625732422 22783.2734375 0.16 RECORD_TITLE: MZ:150.0581 | RT:62.9 | grpid:68 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 68 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 102.055458068848 51413.23828125 32.64 103.99649810791 3555.7119140625 2.26 104.053283691406 157500.5625 100 122.007637023926 16069.3701171875 10.2 122.059936523438 4208.95556640625 2.67 133.031829833984 106562.1796875 67.66 143.242492675781 2529.74877929688 1.61 150.026901245117 18927.78125 12.02 150.038192749023 13696.380859375 8.7 150.057998657227 17616.544921875 11.19 150.09162902832 3476.15454101562 2.21 150.112930297852 3834.1953125 2.43 150.127395629883 4024.62670898438 2.56 RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 68 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.055381774902 4631614.5 28.68 104.053237915039 16147574 100 105.000915527344 196574.15625 1.22 105.03719329834 273244.0625 1.69 133.031829833984 10814390 66.97 137.41633605957 30549.828125 0.19 150.058288574219 1973325.5 12.22 RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 150.05810546875 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 68 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 102.055404663086 43694.5078125 32.97 103.997314453125 2148.16162109375 1.62 104.05322265625 132526.8125 100 106.336433410645 2694.6591796875 2.03 115.794555664062 2042.23522949219 1.54 117.98902130127 2109.99584960938 1.59 122.007164001465 12221.623046875 9.22 124.446136474609 1894.35131835938 1.43 133.031921386719 76296.8203125 57.57 150.027542114258 16453.501953125 12.42 150.038208007812 13264.7509765625 10.01 150.057830810547 14816.9990234375 11.18 150.090744018555 4340.6669921875 3.28 150.112060546875 5071.3125 3.83 150.128646850586 2830.20849609375 2.14 RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 108.01936340332 17292.517578125 0.21 110.035232543945 2303313 28.45 121.812217712402 11519.919921875 0.14 128.04557800293 428744.46875 5.29 135.030151367188 79630.6875 0.98 135.805206298828 11823.5634765625 0.15 136.01416015625 3711513 45.84 153.040679931641 8097173.5 100 154.024642944336 3409293.75 42.1 168.04069519043 26535.353515625 0.33 RECORD_TITLE: MZ:153.0403 | RT:84.2 | grpid:72 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.040344238281 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 72 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.120269775391 2219.037109375 0.27 107.085754394531 12394.3017578125 1.52 108.443885803223 2329.408203125 0.29 109.10099029541 3362.6435546875 0.41 110.035278320312 214885.25 26.29 111.044418334961 11947.40625 1.46 111.080368041992 2874.97290039062 0.35 113.00806427002 19917.9453125 2.44 114.882606506348 2383.2900390625 0.29 115.012451171875 20400.2109375 2.5 116.986083984375 5402.39453125 0.66 125.071716308594 3712.6376953125 0.45 128.045806884766 42805.9140625 5.24 134.996383666992 5005.0556640625 0.61 135.030487060547 3801.03735351562 0.47 135.080642700195 3373.82641601562 0.41 135.117233276367 3593.927734375 0.44 136.014221191406 296738.09375 36.31 137.058334350586 2331.7724609375 0.29 140.413299560547 2165.29467773438 0.26 146.555084228516 2194.45166015625 0.27 148.740234375 2312.7158203125 0.28 153.040740966797 817318.25 100 153.090744018555 15144.04296875 1.85 153.127243041992 12641.9697265625 1.55 154.02473449707 408579.875 49.99 158.011642456055 3504.88745117188 0.43 RECORD_TITLE: MZ:153.0405 | RT:84.4 | grpid:72 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 72 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 108.019828796387 20524.515625 0.24 110.035209655762 2289391.25 27.32 112.017875671387 11479.5869140625 0.14 122.45817565918 9276.744140625 0.11 128.04557800293 406314.03125 4.85 135.030151367188 62872.70703125 0.75 136.014144897461 3604566 43.01 153.040664672852 8379958 100 154.024627685547 3294023.75 39.31 168.039398193359 17989.896484375 0.21 168.052719116211 10959.2880859375 0.13 RECORD_TITLE: MZ:153.0404 | RT:84.4 | grpid:72 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.04035949707 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 72 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 107.049018859863 2999.64233398438 0.2 107.085746765137 4260.4228515625 0.29 108.01944732666 4910.62548828125 0.34 109.430320739746 2957.02856445312 0.2 110.035255432129 374273.03125 25.53 113.007835388184 20101.728515625 1.37 113.014839172363 4319.23388671875 0.29 115.012069702148 23304.08984375 1.59 116.986114501953 4830.94970703125 0.33 125.06031036377 3577.85107421875 0.24 128.045501708984 72506.0546875 4.95 134.996337890625 6738.5830078125 0.46 135.030303955078 5151.421875 0.35 136.014190673828 548141.125 37.4 152.786178588867 3086.82641601562 0.21 153.040725708008 1465771 100 153.090713500977 17066.05078125 1.16 153.127578735352 17128.626953125 1.17 154.024673461914 665563 45.41 165.999542236328 3401.4443359375 0.23 RECORD_TITLE: MZ:153.0406 | RT:84.4 | grpid:72 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 153.040557861328 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 72 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 107.085655212402 9505.548828125 0.42 108.019424438477 4591.0361328125 0.2 109.101692199707 3338.82177734375 0.15 110.035224914551 821798 36.3 111.044441223145 10343.86328125 0.46 111.08065032959 2604.8134765625 0.12 116.986167907715 12888.4609375 0.57 125.060432434082 4316.95849609375 0.19 125.096267700195 3239.39892578125 0.14 128.045593261719 186179.359375 8.22 134.99641418457 15461.853515625 0.68 135.029998779297 10761.2744140625 0.48 135.080139160156 5717.2587890625 0.25 135.116653442383 4035.61694335938 0.18 136.01416015625 410688.09375 18.14 140.001937866211 2646.69165039062 0.12 143.464538574219 2587.640625 0.11 152.571792602539 2826.95971679688 0.12 153.04069519043 2264089.75 100 153.127258300781 6322.94384765625 0.28 154.024642944336 1115687.625 49.28 RECORD_TITLE: MZ:156.0767 | RT:47.7 | grpid:75 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 110.07160949707 359536.25 22.82 111.068382263184 255573.8125 16.22 111.074981689453 1575368.5 100 112.058601379395 5586.78466796875 0.35 112.087120056152 11232.6259765625 0.71 124.93775177002 5698.17578125 0.36 130.062942504883 3413.16528320312 0.22 131.066284179688 24558.26171875 1.56 139.111953735352 3450.27368164062 0.22 157.045669555664 163497.828125 10.38 157.080718994141 271646.8125 17.24 RECORD_TITLE: MZ:156.0767 | RT:47.7 | grpid:75 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071533203125 31565072 100 111.05542755127 171552.796875 0.54 112.052299499512 48860.02734375 0.15 130.062973022461 421869.625 1.34 138.065444946289 38444.44140625 0.12 139.050430297852 42066.9921875 0.13 156.042053222656 2798386.5 8.87 156.076690673828 4465763 14.15 RECORD_TITLE: MZ:156.0766 | RT:47.7 | grpid:75 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076614379883 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 110.071617126465 103266.5625 22.61 111.068412780762 74264.7734375 16.26 111.074989318848 456690.28125 100 122.022483825684 2308.142578125 0.51 123.269805908203 2085.65356445312 0.46 128.039825439453 2470.4228515625 0.54 129.102127075195 13885.6689453125 3.04 139.111801147461 3046.76831054688 0.67 157.080810546875 81711.703125 17.89 157.095642089844 4108.2177734375 0.9 157.09797668457 3605.6943359375 0.79 164.743133544922 2175.7744140625 0.48 RECORD_TITLE: MZ:156.0766 | RT:47.7 | grpid:75 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076599121094 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 XCMS groupid (grpid): 75 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 105.050170898438 2555.24609375 1.03 108.688468933105 2078.55712890625 0.83 109.076301574707 5360.916015625 2.15 110.071685791016 57176.09765625 22.96 111.06844329834 42945.76171875 17.24 111.075035095215 249064.21875 100 111.116966247559 3476.44995117188 1.4 139.086654663086 22547.79296875 9.05 139.111251831055 3504.47900390625 1.41 157.061416625977 2445.43505859375 0.98 157.080352783203 47631.3203125 19.12 157.097396850586 13967.23046875 5.61 174.818969726562 2215.97583007812 0.89 RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076690673828 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 XCMS groupid (grpid): 75 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 110.071617126465 361957.15625 21.9 111.068450927734 254450.640625 15.39 111.074996948242 1653108.625 100 112.058860778809 10019.439453125 0.61 112.086982727051 10338.4228515625 0.63 115.086982727051 4948.2099609375 0.3 124.937767028809 5702.1201171875 0.34 131.066818237305 17443.58203125 1.06 157.027359008789 2748.53442382812 0.17 157.045822143555 162176.234375 9.81 157.080718994141 300890.78125 18.2 RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 XCMS groupid (grpid): 75 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071563720703 33750932 100 111.055366516113 157039.265625 0.47 112.052490234375 30169.251953125 0.09 130.063003540039 383175.625 1.14 138.065872192383 63303.015625 0.19 139.049819946289 71545.4921875 0.21 156.042083740234 2323007.5 6.88 156.076721191406 4835160 14.33 RECORD_TITLE: MZ:156.0766 | RT:48.6 | grpid:75 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076644897461 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 XCMS groupid (grpid): 75 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 110.071655273438 108305.28125 21.97 111.068428039551 76372.7890625 15.49 111.075019836426 493008.875 100 121.101486206055 3041.99633789062 0.62 128.92985534668 2140.91772460938 0.43 129.102325439453 10940.189453125 2.22 132.121475219727 2264.94140625 0.46 139.086730957031 2482.73779296875 0.5 150.740234375 2529.83618164062 0.51 157.044326782227 3592.15795898438 0.73 157.08088684082 79274.4609375 16.08 157.120971679688 2555.38037109375 0.52 163.923477172852 2484.58447265625 0.5 RECORD_TITLE: MZ:156.0766 | RT:48.6 | grpid:75 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 156.076553344727 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728 XCMS groupid (grpid): 75 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 107.847686767578 2009.65563964844 0.82 109.076316833496 5142.29443359375 2.1 109.354393005371 2353.12231445312 0.96 110.071655273438 53518.078125 21.87 111.068435668945 36084.25390625 14.74 111.075004577637 244749.578125 100 111.746681213379 2220.93774414062 0.91 121.101303100586 2117.04711914062 0.86 132.705078125 1994.12268066406 0.81 139.076629638672 2329.56298828125 0.95 139.086441040039 20191.62109375 8.25 157.04264831543 2523.53955078125 1.03 157.061660766602 2687.189453125 1.1 157.080337524414 41752.5234375 17.06 157.097229003906 13970.564453125 5.71 175.968795776367 2350.83203125 0.96 RECORD_TITLE: MZ:158.0924 | RT:43.9 | grpid:77 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 158.092361450195 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 77 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:158.0924 | RT:44.1 | grpid:77 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 XCMS groupid (grpid): 77 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 102.091728210449 38012.30078125 14 110.071365356445 5420.17724609375 2 112.079177856445 4014.5673828125 1.48 112.087257385254 113204.078125 41.71 116.070816040039 34744.171875 12.8 131.929992675781 2230.50756835938 0.82 141.065704345703 4895.40673828125 1.8 154.506774902344 2119.57861328125 0.78 158.092391967773 271429.09375 100 158.154037475586 81701.859375 30.1 158.583435058594 2426.4375 0.89 159.076904296875 3193.85131835938 1.18 159.090621948242 2369.67138671875 0.87 RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 XCMS groupid (grpid): 88 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:164.9301 | RT:40.3 | grpid:88 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 164.930099487305 AC$CHROMATOGRAPHY: RETENTION_TIME 40.331784 XCMS groupid (grpid): 88 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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$FOCUSED_ION: PRECURSOR_M/Z 165.054473876953 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 89 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 103.047622680664 7486.65576171875 0.14 103.054641723633 223038.375 4.22 105.044769287109 26794.7265625 0.51 107.049537658691 6146.01904296875 0.12 109.065132141113 162532.046875 3.07 119.049369812012 2385580.5 45.13 120.056350708008 3493.94995117188 0.07 120.808494567871 3175.38256835938 0.06 121.064964294434 132913.046875 2.51 123.04419708252 5286076.5 100 137.049652099609 5130.408203125 0.1 137.05973815918 109032.796875 2.06 147.043975830078 1008241.625 19.07 164.070602416992 15849.2646484375 0.3 165.054550170898 263223.46875 4.98 RECORD_TITLE: MZ:165.0544 | RT:70.5 | grpid:89 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 165.054412841797 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 89 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 103.054786682129 27086.0703125 3.95 109.065139770508 18075.359375 2.63 110.195671081543 2245.8408203125 0.33 112.572219848633 2393.64599609375 0.35 119.049392700195 292255.15625 42.57 119.961051940918 2566.78955078125 0.37 121.06517791748 12046.9794921875 1.75 123.044273376465 686514 100 135.623550415039 2902.09716796875 0.42 137.059448242188 16255.1708984375 2.37 137.0966796875 2327.9169921875 0.34 147.044006347656 127812.8203125 18.62 165.054626464844 38177.86328125 5.56 165.091033935547 3725.4970703125 0.54 RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 89 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:170.0923 | RT:61.4 | grpid:97 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092300415039 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 107.060882568359 13947.8642578125 0.27 109.076377868652 875055.4375 16.84 111.044410705566 4904.21484375 0.09 112.021850585938 20233.5703125 0.39 112.040084838867 4812.08251953125 0.09 124.006614685059 18975.83203125 0.37 124.087074279785 5196432 100 125.07105255127 98465.453125 1.89 126.102478027344 32363.91015625 0.62 128.070465087891 11916.4609375 0.23 128.375854492188 2823.04077148438 0.05 137.094619750977 4673.388671875 0.09 152.082061767578 15502.189453125 0.3 153.065658569336 15046.19921875 0.29 153.074935913086 12192.38671875 0.23 167.822860717773 2906.9189453125 0.06 170.092407226562 1208969.5 23.27 180.280914306641 3006.041015625 0.06 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 107.060668945312 16450.158203125 0.28 109.076354980469 971361 16.31 121.661956787109 4326.87255859375 0.07 124.087051391602 5956593 100 125.070938110352 102573.7578125 1.72 126.102600097656 31464.376953125 0.53 141.993515014648 6673.248046875 0.11 152.0810546875 13190.3134765625 0.22 153.064743041992 9025.560546875 0.15 153.075302124023 6579.4365234375 0.11 170.092330932617 1301886.75 21.86 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 97 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 105.145324707031 2245.89477539062 0.1 105.334617614746 2476.71166992188 0.11 107.060562133789 4008.23803710938 0.18 109.076377868652 380233.625 17.41 124.087089538574 2184260.75 100 125.071083068848 38325.93359375 1.75 126.102661132812 15777.12109375 0.72 135.064315795898 2614.66577148438 0.12 138.995697021484 2447.607421875 0.11 153.064514160156 5492.046875 0.25 153.742645263672 2643.74096679688 0.12 161.57975769043 2614.66870117188 0.12 170.092407226562 508832.28125 23.3 176.97477722168 2473.40576171875 0.11 182.148513793945 2651.91015625 0.12 RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092239379883 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 XCMS groupid (grpid): 97 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 107.060768127441 15373.5869140625 0.24 109.076347351074 1060502.625 16.79 110.060234069824 4025.34326171875 0.06 111.044258117676 3225.56713867188 0.05 111.055854797363 2995.06518554688 0.05 112.021827697754 21773.23828125 0.34 112.039588928223 4353.66796875 0.07 118.223335266113 3222.78784179688 0.05 124.006942749023 20512.58203125 0.32 124.087036132812 6316565 100 125.07105255127 102709.859375 1.63 126.1025390625 37860.5859375 0.6 128.070678710938 5952.794921875 0.09 135.063735961914 5252.74267578125 0.08 137.094528198242 3160.576171875 0.05 152.081436157227 17513.4375 0.28 153.06559753418 15973.048828125 0.25 153.074905395508 14161.6572265625 0.22 154.203018188477 2757.21899414062 0.04 156.361328125 2914.513671875 0.05 170.092315673828 1509572.625 23.9 172.105773925781 3184.48876953125 0.05 175.105651855469 2735.99536132812 0.04 184.918167114258 2798.25317382812 0.04 RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092193603516 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 XCMS groupid (grpid): 97 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 107.060707092285 18156.0234375 0.31 109.07633972168 978256.6875 16.52 124.087051391602 5920406.5 100 124.776504516602 5156.34765625 0.09 125.071044921875 115028.09375 1.94 126.102554321289 21559.130859375 0.36 128.069946289062 3624.29907226562 0.06 140.227127075195 3592.73754882812 0.06 141.993194580078 8866.5546875 0.15 152.082260131836 7487.27587890625 0.13 153.065353393555 16031.298828125 0.27 161.486694335938 3798.95678710938 0.06 164.813598632812 4068.50659179688 0.07 170.092330932617 1292886.25 21.84 RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 XCMS groupid (grpid): 97 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 101.621025085449 2269.9384765625 0.09 107.060638427734 3229.0859375 0.13 109.076332092285 417766.28125 16.91 124.087066650391 2470912.5 100 125.070953369141 43200.68359375 1.75 126.102294921875 18560.83203125 0.75 133.88542175293 2765.97875976562 0.11 136.17431640625 2527.61645507812 0.1 152.081909179688 4845.8095703125 0.2 153.064727783203 4441.82763671875 0.18 163.20768737793 2920.42114257812 0.12 170.092361450195 564725.8125 22.85 RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 106 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:178.0585 | RT:45.5 | grpid:106 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266 AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288 XCMS groupid (grpid): 106 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:182.0809 | RT:70.5 | grpid:114 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.080947875977 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 103.054595947266 103726.984375 1.11 107.049354553223 97268.375 1.04 108.08130645752 17050.2421875 0.18 109.064964294434 90102.03125 0.96 118.065231323242 106985.28125 1.15 119.049301147461 3398074.5 36.39 121.064971923828 123469.3671875 1.32 123.044151306152 4669008 50 136.075576782227 9337911 100 137.059539794922 52548.7421875 0.56 147.043884277344 1583597.75 16.96 164.071044921875 14618.810546875 0.16 165.054504394531 3043035.5 32.59 182.081039428711 308739.4375 3.31 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.080978393555 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 100.320121765137 9264.521484375 0.14 103.054878234863 74545.140625 1.15 107.049629211426 51817.8359375 0.8 109.065185546875 53715.26953125 0.83 109.256134033203 9142.06640625 0.14 110.722190856934 11098.7626953125 0.17 118.065391540527 64749.48046875 1 119.04940032959 2214452.25 34.21 120.90535736084 9636.4365234375 0.15 121.064880371094 82741.59375 1.28 123.013374328613 10256.3466796875 0.16 123.04426574707 3151862.75 48.7 136.075729370117 6472187.5 100 137.059829711914 23775.451171875 0.37 147.043975830078 1107921.375 17.12 148.275634765625 12212.5771484375 0.19 165.054626464844 2178420.75 33.66 171.065704345703 10540.208984375 0.16 182.080993652344 193054.875 2.98 203.00358581543 10252.1640625 0.16 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.081024169922 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 114 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 113.060180664062 9484.7177734375 3.56 124.075897216797 266098.90625 100 124.999954223633 104344.8125 39.21 127.17204284668 2726.818359375 1.02 131.070602416992 2691.93481445312 1.01 136.075561523438 9353.2470703125 3.51 138.08171081543 4718.5654296875 1.77 142.086120605469 23398.38671875 8.79 156.101470947266 3076.6025390625 1.16 166.086441040039 27530.96875 10.35 167.060256958008 2652.03051757812 1 184.073364257812 148342.21875 55.75 184.096908569336 155832.015625 58.56 RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 114 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 103.054618835449 198073.015625 1.2 107.049377441406 148026.125 0.9 108.081100463867 17804.21484375 0.11 109.065116882324 139673.46875 0.85 118.065338134766 168543.90625 1.02 119.049339294434 5599575.5 34 121.064888000488 195145.625 1.18 123.044204711914 7696469 46.73 136.075637817383 16471685 100 137.059722900391 100486.8125 0.61 141.053939819336 10540.8369140625 0.06 147.0439453125 2737939.75 16.62 164.070251464844 15925.1796875 0.1 165.054565429688 5599976 34 182.081069946289 506954.8125 3.08 RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.080963134766 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 114 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 103.054634094238 77368.390625 1.14 107.049468994141 44136.1640625 0.65 109.065040588379 64803.7421875 0.95 116.225982666016 10581.9248046875 0.16 118.065147399902 60138.7265625 0.88 119.049385070801 2422319.75 35.56 121.064971923828 79301.5703125 1.16 123.04426574707 3350855.25 49.19 136.075714111328 6812675 100 137.059661865234 40871.0546875 0.6 147.044021606445 1221085.5 17.92 164.658981323242 10550.29296875 0.15 165.054611206055 2230434.5 32.74 182.0810546875 217155.296875 3.19 186.324645996094 11166.697265625 0.16 RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 182.081008911133 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 114 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 104.10750579834 3364.56030273438 1.07 112.075828552246 2400.29663085938 0.77 113.059982299805 16064.193359375 5.13 119.049766540527 2463.91186523438 0.79 121.054534912109 3126.29736328125 1 123.043594360352 2909.40307617188 0.93 124.075897216797 313413.96875 100 125.000045776367 104895.03125 33.47 125.049911499023 5278.5419921875 1.68 131.070434570312 5383.4892578125 1.72 136.075988769531 14331.283203125 4.57 138.081314086914 10983.623046875 3.5 142.086334228516 31141.51171875 9.94 149.050857543945 2868.37182617188 0.92 149.879318237305 3004.58251953125 0.96 151.583862304688 2372.27661132812 0.76 166.086273193359 36714.74609375 11.71 167.059677124023 5475.73046875 1.75 184.049468994141 3548.56176757812 1.13 184.073394775391 177200 56.54 184.097015380859 185418.65625 59.16 184.132873535156 5425.24560546875 1.73 187.940414428711 2508.79296875 0.8 RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 XCMS groupid (grpid): 127 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:189.1232 | RT:50.1 | grpid:127 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 189.12321472168 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946 XCMS groupid (grpid): 127 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 120.065925598145 23138.59765625 3.5 128.386154174805 2485.62475585938 0.38 129.069854736328 2920.63305664062 0.44 131.086135864258 2316.15380859375 0.35 134.911239624023 3118.84326171875 0.47 134.996658325195 5442.49462890625 0.82 139.740753173828 2229.943359375 0.34 158.893478393555 2400.29345703125 0.36 173.015426635742 5461.96044921875 0.83 173.029724121094 91503.421875 13.85 191.040328979492 525871.3125 79.61 191.076614379883 660586.1875 100 192.024291992188 2978.47924804688 0.45 RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 102.055480957031 2989.11010742188 0.46 110.023178100586 4453.75390625 0.68 116.986175537109 3633.86962890625 0.56 120.065925598145 22140.388671875 3.4 126.568000793457 2404.74658203125 0.37 128.070831298828 4361.34326171875 0.67 156.448364257812 2624.12231445312 0.4 173.029830932617 100052.8125 15.37 191.040267944336 584111.625 89.74 191.076553344727 650886.125 100 RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 XCMS groupid (grpid): 131 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055397033691 6061.30029296875 0.19 111.853385925293 4386.8701171875 0.14 115.874839782715 4441.072265625 0.14 116.986557006836 4422.6650390625 0.14 120.003273010254 7490.83056640625 0.23 120.065788269043 36437.609375 1.13 130.024032592773 6415.89990234375 0.2 133.80451965332 5088.212890625 0.16 173.029708862305 610622 18.98 191.040267944336 3217774.75 100 191.076446533203 999525 31.06 RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 134 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 3442.68041992188 4.92 104.053359985352 70038.1953125 100 133.031921386719 29066.0625 41.5 144.065444946289 54286.5 77.51 146.063888549805 4671.99365234375 6.67 150.05842590332 24492.08984375 34.97 171.473907470703 2700.43920898438 3.86 181.562118530273 2402.322265625 3.43 193.007995605469 2239.99389648438 3.2 RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 XCMS groupid (grpid): 136 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:194.0325 | RT:45.5 | grpid:136 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281 AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288 XCMS groupid (grpid): 136 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:200.0405 | RT:43.9 | grpid:143 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 200.040481567383 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 143 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:200.0405 | RT:44.1 | grpid:143 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 XCMS groupid (grpid): 143 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 112.010238647461 2995.43188476562 0.14 117.042633056641 5056.5439453125 0.24 117.987663269043 71179.4375 3.38 123.095741271973 2928.32397460938 0.14 127.032501220703 4841.11767578125 0.23 132.053314208984 40222.88671875 1.91 140.045013427734 2847.90087890625 0.14 140.994918823242 43853.734375 2.08 154.035140991211 12319.0732421875 0.58 182.029663085938 4039.810546875 0.19 183.013336181641 3542.32104492188 0.17 200.040573120117 2105842.25 100 RECORD_TITLE: MZ:203.1388 | RT:72 | grpid:150 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.138809204102 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 XCMS groupid (grpid): 150 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 116.071075439453 28803.224609375 60.28 119.019195556641 2770.42236328125 5.8 125.07137298584 5385.11376953125 11.27 138.387115478516 2774.31958007812 5.81 157.134216308594 3315.12451171875 6.94 158.128875732422 15111.2236328125 31.63 161.096771240234 6781.66259765625 14.19 203.139312744141 47779.91796875 100 203.152862548828 19752.5390625 41.34 RECORD_TITLE: MZ:203.1388 | RT:72 | grpid:150 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.13883972168 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 XCMS groupid (grpid): 150 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 116.071235656738 12503.8623046875 3.04 130.085556030273 6449.21875 1.57 132.101974487305 411630.5 100 140.106964111328 22111.2734375 5.37 157.133712768555 99102.875 24.08 170.445693969727 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 24.7 204.817932128906 6029.38134765625 1.46 RECORD_TITLE: MZ:203.1389 | RT:72.2 | grpid:150 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 150 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 116.071044921875 37608.42578125 75.04 125.071907043457 3196.5478515625 6.38 133.09797668457 4579.9912109375 9.14 157.133407592773 3082.34008789062 6.15 158.128295898438 11883.36328125 23.71 161.095993041992 11680.013671875 23.31 203.105590820312 6029.6064453125 12.03 203.135681152344 50118 100 203.152633666992 15789.306640625 31.5 RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 150 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 110.816787719727 6078.2109375 1.77 110.913383483887 5809.0341796875 1.69 116.07071685791 9309.0751953125 2.71 132.101974487305 343618 100 140.107208251953 25047.279296875 7.29 157.133499145508 110757.7578125 32.23 161.096633911133 10988.53515625 3.2 203.110626220703 8525.052734375 2.48 203.137939453125 117729.3359375 34.26 211.507141113281 6815.84912109375 1.98 RECORD_TITLE: MZ:203.1389 | RT:72.2 | grpid:150 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 150 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 103.739540100098 2113.5478515625 3.41 116.07096862793 14099.0009765625 22.78 119.018844604492 3672.51025390625 5.93 132.102035522461 61903.03125 100 157.133651733398 13804.431640625 22.3 161.095993041992 5141.3759765625 8.31 172.99494934082 2935.828125 4.74 203.152069091797 2885.97534179688 4.66 203.184020996094 3411.0810546875 5.51 RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.122802734375 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 103.039390563965 2626.12426757812 0.95 106.385429382324 2630.47265625 0.96 109.029167175293 4650.36474609375 1.69 114.055358886719 3802.81860351562 1.38 116.070892333984 49017.65625 17.8 117.067512512207 3875.06005859375 1.41 117.074249267578 73425.046875 26.67 126.055229187012 54120.14453125 19.66 126.42317199707 2332.49584960938 0.85 138.055023193359 77949.046875 28.31 144.065963745117 31537.21484375 11.45 144.101928710938 43630.27734375 15.85 145.04963684082 107963.640625 39.21 162.075897216797 3156.48168945312 1.15 168.065872192383 5381.61962890625 1.95 204.106567382812 15382.0947265625 5.59 204.123031616211 275347.34375 100 204.139114379883 14696.998046875 5.34 RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 103.039367675781 21870.412109375 0.83 109.028549194336 4337.9482421875 0.17 116.070777893066 54983.8125 2.09 116.368270874023 4259.67236328125 0.16 117.066917419434 6714.4765625 0.26 117.074279785156 79324.390625 3.02 126.054985046387 55148.140625 2.1 129.078247070312 30434.8671875 1.16 138.0546875 57503.59765625 2.19 144.065399169922 16610.201171875 0.63 144.101837158203 389983.375 14.84 145.049468994141 1150196 43.76 186.09455871582 4524.0029296875 0.17 204.122924804688 2628368.75 100 RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.122848510742 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 XCMS groupid (grpid): 152 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.039352416992 4378.82373046875 0.71 117.07398223877 3667.59252929688 0.59 124.087196350098 21105.763671875 3.42 126.054992675781 28587.548828125 4.63 138.054794311523 49302.3515625 7.99 144.065551757812 15536.2451171875 2.52 144.101791381836 81904.890625 13.28 145.049530029297 242301.34375 39.28 156.445175170898 3308.63256835938 0.54 162.076110839844 5740.85400390625 0.93 204.122970581055 616905.6875 100 RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052 XCMS groupid (grpid): 152 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.039604187012 44728.91015625 0.48 103.384941101074 28550.306640625 0.31 113.250282287598 26210.8046875 0.28 117.074279785156 42779.11328125 0.46 126.05517578125 106649.859375 1.14 129.07829284668 98631.4765625 1.06 144.090408325195 25124.802734375 0.27 144.101928710938 1344056.125 14.39 145.049514770508 4096653.75 43.86 173.963897705078 26845.693359375 0.29 204.123001098633 9339472 100 RECORD_TITLE: MZ:204.1229 | RT:56.9 | grpid:152 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 204.122863769531 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052 XCMS groupid (grpid): 152 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.024070739746 2549.65844726562 1.04 109.028610229492 9569.9111328125 3.9 110.023971557617 2709.85107421875 1.1 124.08716583252 16795.25390625 6.85 125.880447387695 2691.83837890625 1.1 126.055145263672 66347.6875 27.04 127.039108276367 3200.34375 1.3 138.054977416992 177051.46875 72.16 144.065414428711 56831.3046875 23.16 144.101654052734 37562.9140625 15.31 145.037979125977 4413.583984375 1.8 145.049453735352 117891.3359375 48.05 145.060363769531 5262.61083984375 2.14 168.065170288086 16167.7177734375 6.59 186.075775146484 5275.0185546875 2.15 186.56770324707 2513.05346679688 1.02 204.122970581055 245349.390625 100 RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 XCMS groupid (grpid): 158 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 102.055213928223 14664.9248046875 10.68 104.992233276367 2625.12451171875 1.91 120.00316619873 3167.53002929688 2.31 120.065727233887 39810.953125 28.98 125.714157104492 2278.95581054688 1.66 125.770439147949 2413.32568359375 1.76 130.049896240234 9405.2138671875 6.85 145.133407592773 2169.822265625 1.58 146.981994628906 18833.076171875 13.71 147.985076904297 12737.52734375 9.27 149.018768310547 3681.16088867188 2.68 169.94026184082 2372.8515625 1.73 177.024551391602 9060.5927734375 6.6 189.087188720703 11364.271484375 8.27 207.014282226562 137352.125 100 207.034118652344 5699.5263671875 4.15 207.052230834961 15843.6455078125 11.54 207.098617553711 2919.48852539062 2.13 207.174377441406 3961.92211914062 2.88 RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 XCMS groupid (grpid): 172 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 100.022003173828 18210.814453125 0.48 112.021865844727 105520.359375 2.8 112.029098510742 4534.3564453125 0.12 127.032608032227 3771385.25 100 129.048873901367 9994.1298828125 0.26 137.094848632812 40517.13671875 1.07 139.032440185547 14027.0390625 0.37 141.000549316406 32761.166015625 0.87 141.048263549805 10484.16796875 0.28 158.02702331543 16497.7265625 0.44 170.074661254883 55442.0390625 1.47 197.064270019531 5371.8564453125 0.14 197.093124389648 3679.029296875 0.1 214.064468383789 307880.84375 8.16 RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 114.196754455566 2545.52612304688 48.44 115.673034667969 2175.73876953125 41.4 129.055801391602 2261.02172851562 43.02 132.102081298828 5255.5224609375 100 159.066177368164 2765.712890625 52.62 212.81819152832 2699.35546875 51.36 218.139175415039 3092.53271484375 58.84 RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.138473510742 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 107.803031921387 3178.51293945312 0.64 118.970710754395 4064.91455078125 0.82 122.573120117188 3604.3974609375 0.73 122.841018676758 3260.1611328125 0.66 144.101852416992 75870.515625 15.38 159.065231323242 283091.5 57.4 161.370590209961 3884.79516601562 0.79 185.185729980469 3402.84643554688 0.69 218.138641357422 493206.28125 100 RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.138488769531 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 XCMS groupid (grpid): 180 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 102.753799438477 2581.81909179688 14.41 117.332885742188 2623.33911132812 14.64 121.065040588379 17920.083984375 100 147.064270019531 2649.68701171875 14.79 159.066253662109 3710.74462890625 20.71 175.033752441406 2445.95654296875 13.65 201.022094726562 4046.00170898438 22.58 218.138198852539 8636.0166015625 48.19 RECORD_TITLE: MZ:218.1384 | RT:89.8 | grpid:180 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.138366699219 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 XCMS groupid (grpid): 180 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.819732666016 2238.61181640625 20.27 111.044364929199 2661.66918945312 24.1 115.333137512207 2948.8173828125 26.71 122.399108886719 2382.97534179688 21.58 126.919021606445 2917.90112304688 26.43 129.05485534668 2796.9111328125 25.33 130.973602294922 2337.80029296875 21.17 132.102554321289 11042.03515625 100 173.128204345703 2997.58325195312 27.15 218.139312744141 3500.55224609375 31.7 228.109329223633 2880.83715820312 26.09 235.270477294922 2572.39428710938 23.3 RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 XCMS groupid (grpid): 180 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 134.753372192383 3845.90234375 0.73 144.101928710938 78533.609375 14.94 159.065155029297 285395.5 54.31 175.136749267578 3432.48364257812 0.65 210.694976806641 3835.62744140625 0.73 218.07666015625 8092.6728515625 1.54 218.138702392578 525536.25 100 RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544 XCMS groupid (grpid): 180 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 104.22509765625 2301.33154296875 10.31 121.064811706543 22311.3984375 100 124.039810180664 3055.17749023438 13.69 129.054977416992 3811.71557617188 17.08 130.108779907227 2328.74780273438 10.44 218.138671875 14387.341796875 64.48 231.611038208008 2540.31982421875 11.39 RECORD_TITLE: MZ:219.1337 | RT:84.2 | grpid:182 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 219.133682250977 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 182 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:219.1337 | RT:83.6 | grpid:182 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 182 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:227.1137 | RT:46.9 | grpid:199 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 227.113693237305 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 XCMS groupid (grpid): 199 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 109.063865661621 3976.69848632812 0.08 110.071578979492 5157183.5 100 111.055458068848 18864.41796875 0.37 112.087417602539 32219.046875 0.62 114.961769104004 4038.513671875 0.08 116.070892333984 7452.65673828125 0.14 120.884796142578 3409.80908203125 0.07 122.071441650391 747641 14.5 124.086860656738 4749.31494140625 0.09 134.071258544922 4929.89697265625 0.1 136.087158203125 37337.6796875 0.72 138.065994262695 52444.08203125 1.02 146.071090698242 91415.3671875 1.77 148.086685180664 7030.39697265625 0.14 152.081817626953 272783.15625 5.29 156.076751708984 2114399.25 41 164.081802368164 667852.25 12.95 166.097290039062 5532.03466796875 0.11 180.076736450195 183455.921875 3.56 181.108245849609 452438.84375 8.77 182.090789794922 6439.70166015625 0.12 192.076919555664 113392.7421875 2.2 198.08723449707 65038.66015625 1.26 198.869476318359 3270.02294921875 0.06 209.103057861328 75399.5703125 1.46 210.087188720703 912743.5625 17.7 224.923370361328 3780.64306640625 0.07 227.113647460938 218042 4.23 RECORD_TITLE: MZ:227.1135 | RT:46.9 | grpid:199 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 227.113494873047 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 XCMS groupid (grpid): 199 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 110.071594238281 3455085.75 100 111.055381774902 8208.2998046875 0.24 112.087005615234 30480.38671875 0.88 116.070869445801 196173.828125 5.68 122.07145690918 495504.40625 14.34 124.086784362793 6127.3720703125 0.18 128.031753540039 50135.078125 1.45 136.086944580078 22830.005859375 0.66 138.066314697266 32069.20703125 0.93 146.071044921875 54305.1875 1.57 150.785430908203 5283.994140625 0.15 152.081832885742 147392.34375 4.27 156.076751708984 1476530.5 42.73 159.049118041992 4586.6982421875 0.13 163.965179443359 4605.9501953125 0.13 164.081802368164 449720.71875 13.02 180.076721191406 148789.59375 4.31 181.108551025391 321351.5625 9.3 185.092193603516 23619.828125 0.68 185.227569580078 5673.0751953125 0.16 192.076889038086 75429.078125 2.18 198.087036132812 39931.79296875 1.16 209.10546875 52783.671875 1.53 210.087188720703 606993.0625 17.57 227.097503662109 23334.078125 0.68 227.117202758789 104483.0078125 3.02 RECORD_TITLE: MZ:227.1137 | RT:47.1 | grpid:199 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 227.113677978516 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156 XCMS groupid (grpid): 199 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 109.063323974609 4221.65771484375 0.07 110.07154083252 5798238 100 111.055290222168 20111.91796875 0.35 112.087310791016 40849.96875 0.7 116.070976257324 4864.33203125 0.08 122.071434020996 848586.1875 14.64 124.086753845215 4588.31640625 0.08 136.086975097656 51356.94921875 0.89 138.066223144531 59856.890625 1.03 139.050079345703 7219.65087890625 0.12 145.14469909668 3823.6279296875 0.07 146.071044921875 83100.8125 1.43 147.054962158203 5208.69189453125 0.09 148.087280273438 6229.13134765625 0.11 152.081726074219 280289.625 4.83 153.128067016602 3270.22680664062 0.06 154.060882568359 5990.9248046875 0.1 156.076705932617 2450068.75 42.26 164.081771850586 762235.875 13.15 166.096435546875 3583.4150390625 0.06 180.076614379883 204272.9375 3.52 181.108245849609 566960.5625 9.78 182.092300415039 18926.6875 0.33 192.076599121094 130414.5 2.25 198.087158203125 73449.0859375 1.27 209.103179931641 67038.6328125 1.16 210.087127685547 946560.0625 16.32 227.113571166992 237832.515625 4.1 RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156 XCMS groupid (grpid): 199 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 110.071632385254 4015777.25 100 112.087242126465 22876.357421875 0.57 116.062522888184 5434.8310546875 0.14 116.070861816406 226792.078125 5.65 122.071510314941 580428.625 14.45 128.032089233398 74231.078125 1.85 136.086791992188 32750.228515625 0.82 138.06608581543 28351.646484375 0.71 139.05094909668 6357.27099609375 0.16 146.071029663086 81610.0078125 2.03 152.081771850586 198174.9375 4.93 156.076812744141 1565822.625 38.99 164.081832885742 504408.21875 12.56 164.141479492188 5804.94580078125 0.14 166.061492919922 7163.70751953125 0.18 166.097686767578 10044.3232421875 0.25 178.063537597656 5560.33203125 0.14 180.076644897461 149616.5 3.73 181.108612060547 344560.375 8.58 185.092254638672 33003.75390625 0.82 192.077011108398 102114.21875 2.54 198.086807250977 61685.7109375 1.54 198.102767944336 5951.31640625 0.15 209.104507446289 41406.42578125 1.03 210.087265014648 682425.875 16.99 227.117202758789 149649.421875 3.73 RECORD_TITLE: MZ:229.1545 | RT:110.4 | grpid:205 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 124.07585144043 3996.03637695312 1.8 132.102279663086 2883.22509765625 1.3 142.086273193359 59200.7578125 26.68 229.154678344727 221890.109375 100 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154418945312 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 113.684791564941 2837.75732421875 0.09 114.055213928223 88155.328125 2.91 114.091705322266 33237.31640625 1.1 116.070983886719 24816.646484375 0.82 118.086479187012 128697.59375 4.25 124.07592010498 99571.1484375 3.29 126.091514587402 23031.490234375 0.76 138.091461181641 23054.169921875 0.76 142.086227416992 939782.375 31.05 150.766067504883 2972.89770507812 0.1 155.11799621582 14528.046875 0.48 163.416748046875 3224.02270507812 0.11 170.0810546875 53706.90625 1.77 183.11279296875 157506.125 5.2 229.154556274414 3026336.75 100 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 112.469497680664 3008.18212890625 0.15 114.055252075195 58211.37109375 2.92 114.091743469238 20295.462890625 1.02 116.070739746094 12375.900390625 0.62 118.086578369141 53857.25390625 2.7 124.075782775879 69204.625 3.47 126.091430664062 5008.6630859375 0.25 138.091171264648 10941.447265625 0.55 142.086227416992 600968.9375 30.16 161.004608154297 3299.0361328125 0.17 170.081069946289 27404.93359375 1.38 183.112686157227 70423.03125 3.53 188.466903686523 2877.20971679688 0.14 229.154541015625 1992422 100 RECORD_TITLE: MZ:229.1545 | RT:110.4 | grpid:205 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 XCMS groupid (grpid): 205 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 108.366012573242 2389.92602539062 8.14 115.646865844727 2582.40161132812 8.8 228.946487426758 2862.51293945312 9.76 229.154830932617 29343.333984375 100 RECORD_TITLE: MZ:229.1545 | RT:110.6 | grpid:205 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154495239258 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 XCMS groupid (grpid): 205 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.449501037598 2561.81323242188 1.06 114.05534362793 5061.34375 2.1 142.086364746094 54889.66015625 22.8 160.547882080078 2563.63891601562 1.06 172.763061523438 2237.0029296875 0.93 174.426773071289 2692.06103515625 1.12 229.154678344727 240741.890625 100 229.234664916992 3307.47534179688 1.37 RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 XCMS groupid (grpid): 205 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 111.823776245117 3158.60302734375 0.08 114.05517578125 133561.359375 3.56 114.09156036377 56416.01171875 1.5 116.070823669434 34940.0546875 0.93 118.086433410645 152664.328125 4.07 124.075736999512 150421.125 4.01 126.091659545898 21493.138671875 0.57 138.091064453125 28345.015625 0.76 142.086212158203 1188447.125 31.7 155.117919921875 16436.8359375 0.44 170.080856323242 60972.6015625 1.63 183.112701416016 201120.578125 5.36 229.154495239258 3749332.75 100 RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 XCMS groupid (grpid): 205 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 114.055229187012 60647.390625 2.82 114.091636657715 25895.21484375 1.21 116.070693969727 16604.19921875 0.77 118.086502075195 69176.140625 3.22 124.075775146484 78477.671875 3.65 126.091461181641 13197.8076171875 0.61 138.091033935547 5390.48388671875 0.25 142.08625793457 654026.6875 30.44 155.118103027344 6471.89501953125 0.3 161.247924804688 3175.17504882812 0.15 170.080963134766 28398.98828125 1.32 183.112716674805 82691.453125 3.85 200.034515380859 3440.39624023438 0.16 211.416717529297 2697.9521484375 0.13 229.154586791992 2148494.25 100 RECORD_TITLE: MZ:229.1545 | RT:110.6 | grpid:205 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792 XCMS groupid (grpid): 205 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 226.508209228516 2416.11083984375 10.15 229.154418945312 23813.91015625 100 RECORD_TITLE: MZ:230.1385 | RT:116.8 | grpid:206 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.138534545898 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 XCMS groupid (grpid): 206 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 129.741027832031 2646.4072265625 4.45 142.085998535156 3789.9736328125 6.37 143.090148925781 6127.15771484375 10.3 161.254379272461 2645.1708984375 4.45 171.065704345703 18404.42578125 30.94 181.609985351562 2270.83032226562 3.82 230.138336181641 16945.2265625 28.49 230.158309936523 59480.609375 100 RECORD_TITLE: MZ:230.1384 | RT:116.8 | grpid:206 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.138412475586 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 XCMS groupid (grpid): 206 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:230.1385 | RT:117 | grpid:206 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.13850402832 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 XCMS groupid (grpid): 206 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 121.085006713867 2832.43310546875 4.35 142.08625793457 4096.91064453125 6.3 143.027862548828 2362.39404296875 3.63 143.089935302734 6177.53173828125 9.5 171.065704345703 9980.953125 15.34 230.138427734375 11488.73828125 17.66 230.157989501953 65046.7734375 100 RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 XCMS groupid (grpid): 206 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 103.442092895508 2566.20703125 9.14 154.53678894043 2769.9482421875 9.87 171.06477355957 25066.97265625 89.31 199.904586791992 2728.13745117188 9.72 230.13835144043 28067.6171875 100 RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448 XCMS groupid (grpid): 206 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 118.637107849121 2638.11669921875 2.56 133.330627441406 2652.22534179688 2.57 139.023971557617 2837.33520507812 2.75 144.102294921875 13455.767578125 13.06 166.047912597656 9638.998046875 9.35 167.984619140625 2446.177734375 2.37 170.596984863281 2782.6201171875 2.7 171.065002441406 82371.75 79.94 198.879165649414 3006.13061523438 2.92 204.917419433594 2715.51708984375 2.64 230.046417236328 4664.95068359375 4.53 230.138137817383 103036.0625 100 230.155090332031 8631.9453125 8.38 RECORD_TITLE: MZ:231.1699 | RT:130.8 | grpid:209 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 231.169937133789 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 209 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:231.1699 | RT:131.1 | grpid:209 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 XCMS groupid (grpid): 209 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:233.1493 | RT:66.7 | grpid:214 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149276733398 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 102.055320739746 46058.9453125 28.46 120.06568145752 161852.859375 100 130.049957275391 20183.56640625 12.47 135.011108398438 3049.1376953125 1.88 178.617614746094 3519.65258789062 2.17 191.037002563477 3096.40966796875 1.91 196.815231323242 2873.07104492188 1.78 215.138961791992 18780.240234375 11.6 220.911285400391 2972.72998046875 1.84 230.603881835938 2980.03857421875 1.84 233.149765014648 42429.27734375 26.21 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 102.055374145508 86910.296875 28.65 120.065704345703 303368.0625 100 130.049865722656 77713.6015625 25.62 132.102035522461 5361.0576171875 1.77 142.122955322266 5992.06689453125 1.98 145.37971496582 4975.8681640625 1.64 152.107040405273 6148.76708984375 2.03 187.143295288086 7237.05029296875 2.39 215.139175415039 48739.20703125 16.07 233.149841308594 30125.052734375 9.93 RECORD_TITLE: MZ:233.1491 | RT:66.7 | grpid:214 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149139404297 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071334838867 100605.4296875 17.83 113.071434020996 4531.82373046875 0.8 113.487442016602 3021.54858398438 0.54 115.229232788086 2852.96069335938 0.51 119.081916809082 2818.02465820312 0.5 120.247566223145 3205.66284179688 0.57 124.111930847168 11710.2001953125 2.07 126.091361999512 6898.45703125 1.22 126.127662658691 18839.728515625 3.34 132.101913452148 564388 100 133.886932373047 2731.486328125 0.48 141.13835144043 4627.3662109375 0.82 142.122482299805 56002.75 9.92 143.11784362793 32530.818359375 5.76 152.106948852539 3150.77368164062 0.56 169.13362121582 50189.1640625 8.89 172.096221923828 5551.4375 0.98 187.143966674805 358919.5625 63.59 196.911468505859 2813.21264648438 0.5 215.139007568359 55979.66796875 9.92 227.10466003418 2925.60131835938 0.52 233.149459838867 93581.796875 16.58 233.250183105469 2942.49877929688 0.52 RECORD_TITLE: MZ:233.1493 | RT:66.7 | grpid:214 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149337768555 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 214 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 101.071556091309 2493.814453125 7.69 124.502639770508 2984.603515625 9.2 128.410537719727 2174.90502929688 6.71 132.102142333984 32436.919921875 100 172.952499389648 2957.37841796875 9.12 187.144561767578 15544.0390625 47.92 215.140716552734 3567.82348632812 11 233.149673461914 5084.97900390625 15.68 253.858108520508 2743.083984375 8.46 RECORD_TITLE: MZ:233.1493 | RT:67.6 | grpid:214 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149291992188 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 214 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 102.055397033691 51696.87890625 30.83 108.190528869629 2962.69165039062 1.77 119.28791809082 3011.89086914062 1.8 120.065727233887 167691.296875 100 130.049560546875 22072.8984375 13.16 172.952362060547 7278.1767578125 4.34 187.143920898438 4654.2177734375 2.78 215.138793945312 25857.91796875 15.42 233.14973449707 36328.3828125 21.66 RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 214 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 102.055374145508 93276.1875 32.65 120.06575012207 285714.625 100 130.050003051758 69039.71875 24.16 132.102340698242 9135.7373046875 3.2 142.122619628906 8058.5205078125 2.82 187.143646240234 8425.7138671875 2.95 206.64485168457 4463.98486328125 1.56 210.353286743164 5293.15966796875 1.85 215.139358520508 40721.81640625 14.25 233.149688720703 38054.04296875 13.32 RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.149185180664 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 214 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071342468262 97423.7578125 16.65 102.055519104004 4149.83447265625 0.71 102.568023681641 2694.57568359375 0.46 113.071311950684 13492.287109375 2.31 123.613304138184 3085.32690429688 0.53 124.11213684082 16775.2578125 2.87 126.09156036377 6146.685546875 1.05 126.127891540527 14801.251953125 2.53 128.544235229492 2777.36840820312 0.47 130.086166381836 5045.4287109375 0.86 132.101943969727 585150.625 100 141.13883972168 4284.43359375 0.73 142.122772216797 57117.609375 9.76 143.118026733398 33974.69140625 5.81 169.133560180664 55101.19921875 9.42 172.096343994141 12080.26171875 2.06 178.798309326172 3285.00073242188 0.56 187.143997192383 385463.53125 65.87 197.128372192383 3680.0439453125 0.63 215.139099121094 49366.75 8.44 226.9541015625 2955.89013671875 0.51 233.149444580078 86856.4140625 14.84 233.187530517578 3770.36254882812 0.64 RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034 XCMS groupid (grpid): 214 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 125.827949523926 2453.33764648438 9.08 132.101837158203 27032.3515625 100 133.954803466797 2418.62817382812 8.95 142.123184204102 2863.05541992188 10.59 187.144226074219 16553.251953125 61.23 233.150588989258 3492.63256835938 12.92 233.190063476562 2942.85205078125 10.89 RECORD_TITLE: MZ:244.9539 | RT:41 | grpid:234 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 244.953887939453 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 XCMS groupid (grpid): 234 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:244.9538 | RT:41.1 | grpid:234 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136 XCMS groupid (grpid): 234 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 104.992698669434 416298.96875 100 104.999923706055 7185.41552734375 1.73 134.019241333008 22449.341796875 5.39 146.019165039062 4753.09130859375 1.14 162.95100402832 3315.03491210938 0.8 183.394256591797 2706.86157226562 0.65 186.912048339844 68123.859375 16.36 186.99592590332 4615.99462890625 1.11 204.922622680664 49536.19921875 11.9 RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 235 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:245.0765 | RT:83.6 | grpid:235 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 245.076461791992 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 235 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:246.1445 | RT:56 | grpid:238 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 246.14453125 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 XCMS groupid (grpid): 238 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:246.1446 | RT:56.2 | grpid:238 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458 XCMS groupid (grpid): 238 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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$FOCUSED_ION: PRECURSOR_M/Z 247.128524780273 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 101.071533203125 4915.9921875 2.23 102.055526733398 17999.03515625 8.16 112.087356567383 18231.693359375 8.27 113.090782165527 3811.66333007812 1.73 118.086524963379 220550.984375 100 129.103302001953 4632.9462890625 2.1 130.050018310547 63388.43359375 28.74 130.087036132812 11824.09375 5.36 130.097747802734 67087.765625 30.42 130.10612487793 9013.638671875 4.09 130.88395690918 3057.10424804688 1.39 131.053588867188 45934.31640625 20.83 131.090026855469 14938.9189453125 6.77 134.044509887695 25767.728515625 11.68 138.091735839844 3246.8876953125 1.47 146.360244750977 2722.07177734375 1.23 147.076461791992 66293.1015625 30.06 147.113372802734 7142.50048828125 3.24 148.061431884766 6891.27197265625 3.12 148.080047607422 61795.8515625 28.02 148.116592407227 6220.20751953125 2.82 160.0341796875 28294.21484375 12.83 183.112808227539 76318.3125 34.6 211.109375 4621.84033203125 2.1 217.056274414062 12258.8408203125 5.56 229.03205871582 3768.45849609375 1.71 229.119094848633 17402.88671875 7.89 247.04118347168 6746.8359375 3.06 247.12890625 16844.4296875 7.64 247.185424804688 4080.24975585938 1.85 RECORD_TITLE: MZ:247.1286 | RT:62.9 | grpid:241 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.128555297852 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 109.101608276367 2677.603515625 10.74 112.037132263184 24922.798828125 100 126.405822753906 2260.37182617188 9.07 134.507843017578 2369.63403320312 9.51 150.067886352539 2649.77758789062 10.63 154.145935058594 2689.52221679688 10.79 157.004974365234 2465.52807617188 9.89 160.048294067383 3230.96533203125 12.96 193.122848510742 13635.9755859375 54.71 198.204879760742 2759.31298828125 11.07 205.472229003906 2472.44360351562 9.92 232.068283081055 2996.47729492188 12.02 249.095306396484 18998.556640625 76.23 249.184753417969 6276.87939453125 25.19 253.000381469727 2692.25341796875 10.8 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.128494262695 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 241 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 100.039733886719 12922.361328125 3 110.016410827637 4399.591796875 1.02 110.023979187012 105860 24.6 110.096382141113 3855.55981445312 0.9 113.107551574707 78384.8984375 18.22 115.050552368164 45442.77734375 10.56 124.03173828125 3966.55126953125 0.92 124.039169311523 29841.650390625 6.94 126.055000305176 5601.46630859375 1.3 127.050636291504 3003.63354492188 0.7 132.101943969727 430244.25 100 133.060958862305 27673.70703125 6.43 134.064041137695 14767.8623046875 3.43 138.091583251953 23510.8125 5.46 141.102172851562 262265.71875 60.96 142.086166381836 4546.0771484375 1.06 143.117477416992 4414.91357421875 1.03 144.121887207031 4809.23046875 1.12 155.117782592773 18610.294921875 4.33 156.101867675781 53450.71484375 12.42 159.058746337891 3053.46411132812 0.71 166.08625793457 186577.9375 43.37 169.097915649414 14180.6708984375 3.3 174.839401245117 3326.54638671875 0.77 183.112579345703 46416.62890625 10.79 184.096862792969 39137.8671875 9.1 187.107604980469 101419.1953125 23.57 201.123260498047 272059.1875 63.23 211.071578979492 4047.69848632812 0.94 212.091552734375 80220.359375 18.65 229.118896484375 12313.20703125 2.86 247.129196166992 18728.529296875 4.35 247.165390014648 5324.00341796875 1.24 RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 241 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 13477.2587890625 6.38 112.087196350098 21468.986328125 10.16 118.086456298828 211227.515625 100 129.102722167969 4764.44580078125 2.26 130.049957275391 69090.96875 32.71 130.086669921875 13241.359375 6.27 130.097686767578 65608.203125 31.06 130.106018066406 8941.12890625 4.23 131.053649902344 63589.81640625 30.1 131.089904785156 10938.1142578125 5.18 134.044998168945 20733.888671875 9.82 138.092834472656 2852.19946289062 1.35 147.076293945312 64659.62109375 30.61 147.113296508789 17257.7421875 8.17 148.060928344727 14010.34765625 6.63 148.080200195312 71281.28125 33.75 148.11637878418 15297.1376953125 7.24 155.117889404297 3927.92236328125 1.86 155.703384399414 2784.28930664062 1.32 160.034820556641 24992.818359375 11.83 164.929946899414 3443.31860351562 1.63 169.674926757812 3342.94409179688 1.58 183.112823486328 73128.03125 34.62 217.056488037109 13811.8203125 6.54 229.03271484375 4092.55541992188 1.94 229.118270874023 17113.9921875 8.1 239.218215942383 3813.77709960938 1.81 247.043273925781 11689.3798828125 5.53 247.066665649414 4645.0556640625 2.2 247.128723144531 19147.109375 9.06 247.185501098633 4294.36669921875 2.03 RECORD_TITLE: MZ:247.1284 | RT:63.1 | grpid:241 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.12841796875 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 241 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 109.10139465332 3096.30078125 17.6 111.782005310059 2370.93627929688 13.48 112.037254333496 16103.5498046875 91.54 119.814743041992 2135.421875 12.14 131.267974853516 2664.68774414062 15.15 135.015426635742 2635.43310546875 14.98 144.065002441406 2312.09887695312 13.14 159.075958251953 2911.9580078125 16.55 161.096008300781 6006.62109375 34.14 176.302444458008 2841.53466796875 16.15 178.059234619141 5622.9130859375 31.96 193.122680664062 17592.4453125 100 232.072952270508 2832.11767578125 16.1 238.186141967773 2708.92797851562 15.4 249.096389770508 13837.796875 78.66 249.184692382812 3012.81860351562 17.13 RECORD_TITLE: MZ:247.1285 | RT:63.1 | grpid:241 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 247.128540039062 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 241 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.039810180664 16230.130859375 2.51 100.129455566406 3088.31616210938 0.48 109.224807739258 3134.384765625 0.48 110.024040222168 172038.890625 26.57 110.097229003906 3709.59545898438 0.57 113.107681274414 139519.890625 21.54 115.050537109375 42305.17578125 6.53 115.075965881348 3120.34985351562 0.48 124.039505004883 33093.234375 5.11 124.112640380859 4744.0634765625 0.73 127.050514221191 6785.62939453125 1.05 132.102005004883 647576.625 100 133.060791015625 20392.81640625 3.15 134.064590454102 6011.63232421875 0.93 138.091461181641 34649.21875 5.35 141.10221862793 376578.21875 58.15 142.086898803711 5985.953125 0.92 155.117828369141 26456.58984375 4.09 156.101928710938 77247.6171875 11.93 157.060485839844 3439.94970703125 0.53 159.059173583984 3302.8623046875 0.51 166.08625793457 309187.65625 47.75 169.097244262695 20175.3828125 3.12 183.112716674805 75154.6640625 11.61 184.09684753418 43417.96484375 6.7 187.107696533203 151877.21875 23.45 201.123336791992 386774.53125 59.73 211.071746826172 4007.6142578125 0.62 211.107727050781 3803.70727539062 0.59 212.091644287109 137084.6875 21.17 214.482971191406 3311.51025390625 0.51 229.118530273438 14333.751953125 2.21 247.128860473633 24032.13671875 3.71 247.165985107422 4345.8564453125 0.67 RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 XCMS groupid (grpid): 246 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:249.0956 | RT:44.1 | grpid:246 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 249.095642089844 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488 XCMS groupid (grpid): 246 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:253.1518 | RT:130.8 | grpid:254 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 253.151809692383 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 XCMS groupid (grpid): 254 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:253.1517 | RT:131.1 | grpid:254 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558 XCMS groupid (grpid): 254 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 107.339874267578 2320.88403320312 2.8 110.071655273438 38185.00390625 46.14 115.528038024902 2485.31811523438 3 124.155448913574 2436.33129882812 2.94 140.068161010742 36911.69921875 44.6 153.270446777344 2888.85546875 3.49 154.083755493164 21753.724609375 26.29 157.152938842773 2905.64404296875 3.51 169.125030517578 2750.21606445312 3.32 193.291427612305 2772.30908203125 3.35 212.793746948242 3007.59448242188 3.63 235.118835449219 4806.6279296875 5.81 253.152038574219 82753.3125 100 RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.07137298584 280288.875 6.67 101.107879638672 14493.677734375 0.34 102.055473327637 40350.5546875 0.96 119.675964355469 7883.43505859375 0.19 129.066162109375 13079.0908203125 0.31 129.102386474609 294917.53125 7.02 130.049942016602 3864012.5 91.96 130.086303710938 464072.625 11.04 131.117935180664 74113.953125 1.76 143.117980957031 38161.6953125 0.91 147.076354980469 4201919 100 147.112686157227 565772.5625 13.46 148.060821533203 6235.46240234375 0.15 161.09228515625 27004.091796875 0.64 166.086303710938 9206.0458984375 0.22 171.07633972168 26625.2421875 0.63 171.112579345703 10242.2236328125 0.24 178.009323120117 6111.0908203125 0.15 197.128372192383 6746.4931640625 0.16 208.096313476562 9383.1396484375 0.22 225.12287902832 9742.6796875 0.23 242.149032592773 7226.04052734375 0.17 242.186050415039 9920.556640625 0.24 243.13330078125 58166.73828125 1.38 260.160217285156 158789.859375 3.78 260.195007324219 65784.90625 1.57 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160003662109 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 101.07137298584 224546.640625 8.01 102.055267333984 29658.279296875 1.06 112.051231384277 7085.35498046875 0.25 114.091888427734 8279.0263671875 0.3 114.110542297363 7814.45751953125 0.28 129.102462768555 87336.734375 3.12 130.04997253418 2701107.5 96.37 130.086471557617 139307.140625 4.97 131.118087768555 131697.203125 4.7 143.117721557617 124180.6640625 4.43 147.076385498047 2802757.75 100 147.112548828125 145469.890625 5.19 158.389617919922 7773.4794921875 0.28 171.076889038086 8325.7744140625 0.3 181.200134277344 7045.78857421875 0.25 194.947174072266 7624.8994140625 0.27 208.095809936523 13188.5107421875 0.47 215.139511108398 10435.6884765625 0.37 225.123046875 10780.173828125 0.38 226.107299804688 35852.796875 1.28 231.508926391602 8413.22265625 0.3 243.133453369141 64434.46875 2.3 260.160186767578 128216.2578125 4.57 260.197235107422 14137.32421875 0.5 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 101.071243286133 21230.083984375 5.44 102.055603027344 3450.02783203125 0.88 115.086975097656 46859.32421875 12 118.086524963379 23143.521484375 5.93 118.568099975586 3152.3857421875 0.81 129.066696166992 3741.62866210938 0.96 129.102340698242 32777.5 8.4 130.049942016602 377746.46875 96.75 130.086547851562 31525.72265625 8.07 131.118072509766 23066.568359375 5.91 132.102325439453 10983.666015625 2.81 143.081283569336 21082.5859375 5.4 143.117904663086 89486.7578125 22.92 146.471817016602 3306.50903320312 0.85 147.076324462891 390431.5625 100 147.112655639648 35579.2109375 9.11 157.133560180664 55436.7109375 14.2 171.112564086914 14304.3427734375 3.66 185.127960205078 21172.015625 5.42 189.123489379883 16197.6220703125 4.15 197.128952026367 11657.0009765625 2.99 243.133834838867 14146.515625 3.62 260.159088134766 20881.486328125 5.35 260.196716308594 5354.4638671875 1.37 RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 101.071380615234 133178.875 17.3 101.107894897461 24495.18359375 3.18 112.039588928223 4506.56640625 0.59 112.076057434082 5004.548828125 0.65 113.071029663086 5232.271484375 0.68 115.086494445801 3500.18920898438 0.45 126.05509185791 4907.42333984375 0.64 128.082641601562 3512.9404296875 0.46 129.056106567383 7475.19091796875 0.97 129.065933227539 276732.9375 35.95 129.102294921875 60504.08203125 7.86 130.049957275391 26949.51171875 3.5 130.08625793457 27750.23046875 3.61 132.101928710938 370625.5625 48.15 135.177505493164 3377.52880859375 0.44 141.065948486328 8159.033203125 1.06 143.11897277832 4787.7294921875 0.62 147.076416015625 62682.89453125 8.14 147.112609863281 38620.87890625 5.02 152.106964111328 7154.951171875 0.93 157.133438110352 79586.5703125 10.34 169.133697509766 30159.82421875 3.92 175.616348266602 3355.13818359375 0.44 185.129165649414 23234.431640625 3.02 185.142684936523 3643.89672851562 0.47 196.144348144531 242406.390625 31.49 197.128341674805 694670.625 90.26 198.112731933594 15789.3916015625 2.05 214.155380249023 12441.158203125 1.62 224.791091918945 3053.37255859375 0.4 225.123092651367 23662.498046875 3.07 242.149688720703 769670.6875 100 243.133697509766 162677.0625 21.14 243.170104980469 35359.23046875 4.59 257.604095458984 4091.0478515625 0.53 260.1064453125 5038.6826171875 0.65 260.196746826172 36750.984375 4.77 284.158905029297 4032.54028320312 0.52 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 101.071250915527 18589.9921875 17.74 101.107902526855 4691.70458984375 4.48 117.731323242188 2677.47290039062 2.56 129.065887451172 32269.685546875 30.8 129.102020263672 27557.943359375 26.3 130.049911499023 4742.4462890625 4.53 130.086471557617 4892.33154296875 4.67 132.101867675781 51591.41796875 49.25 147.076293945312 33524.60546875 32 147.112808227539 15120.2451171875 14.43 157.133422851562 54931.6953125 52.43 185.128509521484 17955.962890625 17.14 196.144332885742 28074.05859375 26.8 197.128387451172 91723.1875 87.55 242.149826049805 104763.1953125 100 243.134033203125 18298.615234375 17.47 243.169830322266 12057.4189453125 11.51 254.267532348633 3362.4521484375 3.21 260.196075439453 14846.7978515625 14.17 RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160095214844 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 268 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 101.07137298584 186066.078125 17.82 101.107734680176 6916.6748046875 0.66 111.05541229248 3971.5546875 0.38 113.071220397949 23820.638671875 2.28 120.375061035156 3358.67749023438 0.32 126.055755615234 3003.1083984375 0.29 129.066055297852 119070.0234375 11.41 129.101837158203 23237.716796875 2.23 129.405639648438 3114.65234375 0.3 130.049850463867 14746.5341796875 1.41 130.086563110352 4740.45068359375 0.45 132.101959228516 758963.125 72.7 141.065704345703 66827.3046875 6.4 142.050109863281 6317.927734375 0.61 147.06591796875 3365.11987304688 0.32 147.075698852539 23133.81640625 2.22 147.112731933594 15049.09375 1.44 152.107147216797 19980.48828125 1.91 155.081329345703 5665.822265625 0.54 157.133239746094 31086.310546875 2.98 185.128707885742 6831.24951171875 0.65 196.126098632812 7020.875 0.67 196.144393920898 224106.953125 21.47 197.128387451172 661679.5 63.38 198.112091064453 37769.45703125 3.62 202.619400024414 3764.51123046875 0.36 214.155349731445 6620.1611328125 0.63 225.12321472168 45129.640625 4.32 242.149719238281 1044009.75 100 243.133697509766 283573.6875 27.16 243.171524047852 14989.9306640625 1.44 260.160430908203 7387.98095703125 0.71 260.19677734375 15505.5068359375 1.49 280.563995361328 3548.77075195312 0.34 RECORD_TITLE: MZ:260.1602 | RT:64.6 | grpid:268 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.16015625 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 101.07137298584 78079.046875 7.39 101.108123779297 4978.68017578125 0.47 102.055351257324 6781.66162109375 0.64 108.04483795166 4930.67626953125 0.47 123.25439453125 3607.03344726562 0.34 126.055252075195 5807.98095703125 0.55 129.102340698242 111243.2109375 10.52 130.04997253418 997116.125 94.34 130.086273193359 167884.03125 15.88 131.118057250977 18706.990234375 1.77 143.109237670898 2796.21264648438 0.26 143.117858886719 111415.046875 10.54 147.076400756836 1056949.875 100 147.11279296875 217695.78125 20.6 157.096557617188 5848.45654296875 0.55 161.091979980469 67158.9140625 6.35 171.076461791992 5268.70166015625 0.5 171.112945556641 37266.875 3.53 173.092041015625 7533.43994140625 0.71 186.686386108398 3445.04028320312 0.33 215.138916015625 3614.59008789062 0.34 233.687118530273 3253.4853515625 0.31 241.755889892578 3325.24536132812 0.31 243.1328125 14557.9892578125 1.38 243.371932983398 3638.29248046875 0.34 260.160797119141 29067.166015625 2.75 260.195587158203 24704.6015625 2.34 RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.071365356445 273174.84375 5.97 101.108093261719 12095.40625 0.26 102.05549621582 42987.79296875 0.94 114.091529846191 6941.03369140625 0.15 129.102386474609 280601.75 6.14 130.04997253418 4057672.25 88.73 130.086303710938 442964.03125 9.69 131.118087768555 118152.0234375 2.58 143.117980957031 41353.57421875 0.9 147.076416015625 4573041.5 100 147.112731933594 538298.125 11.77 152.067001342773 7151.61181640625 0.16 161.092346191406 29531.5859375 0.65 166.086578369141 11339.7890625 0.25 171.076141357422 8045.1806640625 0.18 171.112747192383 8939.115234375 0.2 197.129119873047 15188.845703125 0.33 208.096954345703 14873.140625 0.33 225.121765136719 12162.9677734375 0.27 225.160751342773 8003.52099609375 0.18 226.107391357422 7962.37255859375 0.17 242.185470581055 8664.158203125 0.19 243.133361816406 71680.4296875 1.57 249.004531860352 8383.3125 0.18 260.160278320312 153376.6875 3.35 260.196014404297 57948.74609375 1.27 RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 100.075759887695 4655.73388671875 0.33 101.071403503418 99811.4140625 7 102.055648803711 22510.1015625 1.58 112.05061340332 7813.32373046875 0.55 114.049842834473 4228.123046875 0.3 115.087005615234 5314.89208984375 0.37 117.218780517578 4574.49560546875 0.32 126.055198669434 5737.7353515625 0.4 129.102386474609 49068.80859375 3.44 130.049987792969 1419006 99.57 130.086410522461 64953.04296875 4.56 131.117919921875 83925.2265625 5.89 143.117950439453 174695.984375 12.26 147.076400756836 1425149.125 100 147.11279296875 69910.6953125 4.91 171.076812744141 5204.146484375 0.37 171.112518310547 22052.43359375 1.55 189.122955322266 9138.876953125 0.64 208.096389770508 18766.92578125 1.32 226.106857299805 10009.373046875 0.7 243.133804321289 43609.92578125 3.06 260.160064697266 64525.95703125 4.53 260.198547363281 14836.2451171875 1.04 RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071304321289 23766.716796875 5.74 115.086822509766 50466.89453125 12.19 118.08674621582 22815.67578125 5.51 129.067642211914 3240.80151367188 0.78 129.102081298828 26455.953125 6.39 130.049942016602 350858.28125 84.74 130.086013793945 24525.548828125 5.92 131.118103027344 15656.2802734375 3.78 132.101745605469 5210.13525390625 1.26 143.081634521484 15146.9599609375 3.66 143.117736816406 102293.5859375 24.71 147.076354980469 414016.6875 100 147.112609863281 35867.48046875 8.66 157.13346862793 70325.6953125 16.99 171.112945556641 18013.8828125 4.35 181.151321411133 2798.208984375 0.68 185.128173828125 22186.44921875 5.36 189.123397827148 14666.41015625 3.54 197.128433227539 6525.52685546875 1.58 242.148422241211 4731.291015625 1.14 243.132232666016 5274.1142578125 1.27 260.160064697266 14618.138671875 3.53 260.19677734375 5998.279296875 1.45 RECORD_TITLE: MZ:260.16 | RT:64.6 | grpid:268 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071464538574 61937.484375 13.05 101.107734680176 20074.541015625 4.23 129.065963745117 151079.796875 31.83 129.102355957031 44955.78515625 9.47 130.05029296875 16566.19921875 3.49 130.086456298828 15828.408203125 3.34 132.102005004883 199634.28125 42.07 133.419723510742 2777.17724609375 0.59 141.065948486328 4040.75415039062 0.85 147.076400756836 36854.75 7.77 147.112319946289 36430.6953125 7.68 152.107162475586 5634.4580078125 1.19 157.133514404297 51781.74609375 10.91 169.133804321289 15625.53125 3.29 176.835144042969 2922.1162109375 0.62 183.653656005859 3135.40966796875 0.66 185.129058837891 15618.130859375 3.29 196.144287109375 145955.578125 30.75 197.128387451172 402539.03125 84.82 198.113662719727 5431.46435546875 1.14 225.123336791992 13575.9990234375 2.86 242.149765014648 474582.46875 100 243.1337890625 92873.828125 19.57 243.169296264648 28631.462890625 6.03 260.1962890625 27617.501953125 5.82 RECORD_TITLE: MZ:260.16 | RT:64.6 | grpid:268 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 260.159973144531 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 268 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.071571350098 19042.111328125 15.08 101.107795715332 10821.4755859375 8.57 113.813926696777 2932.15478515625 2.32 129.066024780273 34543.13671875 27.36 129.102310180664 22668.677734375 17.95 130.050155639648 4975.9365234375 3.94 130.086334228516 10617.220703125 8.41 132.102096557617 53785.2109375 42.59 147.076370239258 34652.6015625 27.44 147.11247253418 20063.236328125 15.89 157.133605957031 60700.27734375 48.07 169.133392333984 3979.8818359375 3.15 185.128845214844 21512.177734375 17.04 196.144271850586 46914.84765625 37.15 197.128356933594 115787.4375 91.7 225.125122070312 2980.19384765625 2.36 232.593536376953 3009.87670898438 2.38 242.149765014648 126271.609375 100 243.134399414062 21099.544921875 16.71 243.170593261719 14233.880859375 11.27 260.197143554688 17110.69921875 13.55 RECORD_TITLE: MZ:263.196 | RT:74.3 | grpid:278 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 263.196014404297 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 XCMS groupid (grpid): 278 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:263.1961 | RT:74.5 | grpid:278 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592 XCMS groupid (grpid): 278 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 102.054862976074 2515.89672851562 15.73 107.425888061523 3018.11962890625 18.88 115.45637512207 3103.68212890625 19.41 125.070823669434 12441.646484375 77.81 132.102188110352 11508.607421875 71.97 144.065383911133 3684.8544921875 23.05 153.460296630859 2812.95043945312 17.59 162.076293945312 5988.267578125 37.45 171.07600402832 5756.02001953125 36 181.097198486328 4367.5654296875 27.31 199.107574462891 15989.814453125 100 263.089477539062 2743.9130859375 17.16 RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 XCMS groupid (grpid): 282 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:265.0697 | RT:46.3 | grpid:282 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 265.069671630859 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926 XCMS groupid (grpid): 282 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:268.9983 | RT:42.4 | grpid:298 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 298 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:268.9983 | RT:42.6 | grpid:298 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 268.998291015625 AC$CHROMATOGRAPHY: RETENTION_TIME 42.5736636 XCMS groupid (grpid): 298 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:271.0771 | RT:43.2 | grpid:301 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 301 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 100.798370361328 2806.00366210938 6.63 110.071617126465 42341.19921875 100 111.075332641602 3045.94897460938 7.19 156.077011108398 14964.3564453125 35.34 158.032180786133 3290.30541992188 7.77 163.617385864258 2439.03857421875 5.76 169.657821655273 2572.78466796875 6.08 198.061676025391 6039.43798828125 14.26 219.839691162109 3130.17553710938 7.39 253.066848754883 4060.8232421875 9.59 253.091262817383 3481.53759765625 8.22 271.077209472656 13609.072265625 32.14 RECORD_TITLE: MZ:271.0772 | RT:43.3 | grpid:301 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 271.077239990234 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 XCMS groupid (grpid): 301 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 110.071556091309 39801.6875 100 111.075408935547 2643.5830078125 6.64 117.264106750488 3449.95263671875 8.67 135.01220703125 2765.78369140625 6.95 136.086898803711 2483.94384765625 6.24 156.076965332031 16494.17578125 41.44 173.054168701172 2505.51416015625 6.29 198.06184387207 4598.93310546875 11.55 225.099304199219 2903.80541992188 7.3 227.087280273438 3164.86669921875 7.95 253.068557739258 3641.54418945312 9.15 253.093139648438 4878.31689453125 12.26 254.050476074219 4631.060546875 11.64 271.078033447266 15260.291015625 38.34 RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 100.07633972168 3624.96484375 0.64 110.071624755859 6275.3115234375 1.11 112.087265014648 175758.65625 30.99 115.086738586426 20811.6875 3.67 116.070915222168 304087.375 53.62 125.071640014648 3976.06372070312 0.7 128.070922851562 5499.0419921875 0.97 130.097778320312 13411.0283203125 2.36 138.055297851562 6954.76220703125 1.23 140.081893920898 35304.9453125 6.22 151.123229980469 12178.4716796875 2.15 157.108322143555 67676.390625 11.93 158.092529296875 76122.3046875 13.42 168.990570068359 5556.48046875 0.98 172.952041625977 5756.025390625 1.01 172.985656738281 6526.55126953125 1.15 175.118927001953 318458 56.15 181.985992431641 17521.47265625 3.09 192.113143920898 12812.8310546875 2.26 194.129241943359 4256.27783203125 0.75 195.113082885742 63606.453125 11.21 196.081298828125 3017.048828125 0.53 196.096252441406 22935.0234375 4.04 199.995834350586 3417.10375976562 0.6 212.139129638672 3249.7724609375 0.57 213.123245239258 167619.078125 29.55 213.143768310547 5725.1005859375 1.01 237.134216308594 3826.31689453125 0.67 238.11897277832 25840.982421875 4.56 254.161376953125 56754.59765625 10.01 255.14501953125 149334.96875 26.33 272.171447753906 567159.9375 100 RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 XCMS groupid (grpid): 303 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.076034545898 19949.189453125 2.17 112.087242126465 329485.15625 35.8 113.071655273438 4598.30322265625 0.5 114.05598449707 3411.90991210938 0.37 114.103385925293 3633.01293945312 0.39 115.086898803711 33303.1328125 3.62 116.070877075195 507324.21875 55.12 127.050193786621 6445.1923828125 0.7 128.070724487305 7702.47216796875 0.84 130.097549438477 21197.5234375 2.3 140.08171081543 49894.98046875 5.42 141.258346557617 3243.73388671875 0.35 144.065307617188 4190.72900390625 0.46 151.123031616211 17538.5546875 1.91 154.034561157227 3980.0673828125 0.43 157.108322143555 116164.6953125 12.62 158.092330932617 116809.53125 12.69 167.118408203125 5790.71630859375 0.63 173.092254638672 4668.1748046875 0.51 175.118896484375 520665.75 56.57 181.985855102539 15454.2802734375 1.68 192.113082885742 19024.90625 2.07 194.128997802734 29506.46875 3.21 195.11296081543 112700.2421875 12.24 196.09651184082 45396.34765625 4.93 209.139068603516 5848.64697265625 0.64 212.139724731445 4401.76123046875 0.48 213.123275756836 305202.9375 33.16 226.11799621582 8838.80078125 0.96 237.13410949707 6041.72412109375 0.66 238.117752075195 52792.4453125 5.74 254.160827636719 98623.3671875 10.71 255.14485168457 256106.625 27.82 272.171356201172 920466.25 100 RECORD_TITLE: MZ:272.1713 | RT:58.5 | grpid:303 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 272.171264648438 AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901 XCMS groupid (grpid): 303 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.076301574707 12496.2763671875 2.84 110.071594238281 5312.72412109375 1.21 112.087257385254 152846.46875 34.69 115.086975097656 22548.0546875 5.12 116.070877075195 247863.4375 56.26 123.485488891602 3156.89135742188 0.72 130.09765625 12298.248046875 2.79 130.525375366211 2623.5224609375 0.6 134.102203369141 2664.96557617188 0.6 138.054794311523 6436.328125 1.46 140.081756591797 30080.09765625 6.83 151.123260498047 14185.83984375 3.22 157.108459472656 57874.73046875 13.14 158.092315673828 64098.03125 14.55 168.10139465332 3220.1953125 0.73 168.990631103516 13845.9501953125 3.14 172.985427856445 7066.3515625 1.6 175.118957519531 270028.03125 61.29 176.587432861328 2728.27294921875 0.62 181.986038208008 22713.583984375 5.16 192.113357543945 5927.8525390625 1.35 194.129089355469 5476.8466796875 1.24 195.112716674805 56682.96875 12.87 196.096603393555 16365.4228515625 3.71 199.996536254883 4580.322265625 1.04 213.123229980469 137082.34375 31.11 213.143600463867 4656.78369140625 1.06 223.013259887695 3245.58422851562 0.74 226.118911743164 5308.62109375 1.2 232.815322875977 2904.64306640625 0.66 238.118347167969 22576.728515625 5.12 254.160858154297 54065.60546875 12.27 255.145080566406 131171.484375 29.77 272.171447753906 440583.8125 100 RECORD_TITLE: MZ:272.1712 | RT:58.5 | grpid:303 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859 AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901 XCMS groupid (grpid): 303 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 100.076278686523 18250.01171875 2.04 110.023941040039 4066.50732421875 0.45 112.087242126465 324019.03125 36.24 115.086524963379 41846.90234375 4.68 116.07088470459 462302.96875 51.71 125.071365356445 8344.171875 0.93 127.05054473877 6366.69580078125 0.71 128.070617675781 5714.35791015625 0.64 129.674026489258 3974.34008789062 0.44 130.050064086914 8027.97314453125 0.9 130.097732543945 17174.51953125 1.92 140.08171081543 40003.15625 4.47 151.122909545898 17529.361328125 1.96 157.108337402344 115884.90625 12.96 158.092483520508 122361.421875 13.69 167.118255615234 6129.56298828125 0.69 175.118927001953 493274.59375 55.17 181.986572265625 4157.38818359375 0.47 182.080230712891 3442.48120117188 0.39 185.103530883789 4269.2392578125 0.48 192.112457275391 8776.1298828125 0.98 194.128646850586 20466.5078125 2.29 195.113037109375 99558.7109375 11.14 196.096343994141 38243.72265625 4.28 209.092132568359 3605.17626953125 0.4 209.139144897461 4868.466796875 0.54 212.139236450195 6368.39599609375 0.71 213.123306274414 285096.875 31.89 226.118835449219 9073.8974609375 1.01 238.117828369141 50502.14453125 5.65 254.160919189453 95590.828125 10.69 255.11735534668 6694.04296875 0.75 255.122634887695 4730.10205078125 0.53 255.144790649414 253964.265625 28.41 272.171417236328 894020.5625 100 RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 101.068878173828 3083.6005859375 1.26 115.086715698242 3843.61743164062 1.57 157.133575439453 244224.890625 100 161.092071533203 185869.75 76.11 161.105804443359 4702.1435546875 1.93 185.128646850586 95068.3203125 38.93 RECORD_TITLE: MZ:274.1758 | RT:93.5 | grpid:306 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 274.175750732422 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 XCMS groupid (grpid): 306 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 111.12141418457 2919.10546875 3.48 118.139419555664 2762.68212890625 3.29 152.241439819336 2889.55200195312 3.44 157.133407592773 43877.9140625 52.24 161.092407226562 20549.56640625 24.46 171.149154663086 83996.7734375 100 171.16291809082 5722.12744140625 6.81 175.107849121094 28270.609375 33.66 185.128463745117 11578.7451171875 13.78 199.144088745117 10817.66796875 12.88 203.91975402832 2890.12939453125 3.44 213.804061889648 2904.75952148438 3.46 293.943817138672 3003.84594726562 3.58 RECORD_TITLE: MZ:274.1757 | RT:93.7 | grpid:306 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 274.175689697266 AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046 XCMS groupid (grpid): 306 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 115.086883544922 4926.205078125 1.98 134.339370727539 3014.974609375 1.21 157.133544921875 248792.71875 100 161.092025756836 181333.03125 72.89 171.149322509766 4819.44921875 1.94 185.128479003906 103656.1328125 41.66 185.144317626953 3739.43701171875 1.5 240.998413085938 3096.86401367188 1.24 244.528472900391 3161.3740234375 1.27 RECORD_TITLE: MZ:274.1758 | RT:93.7 | grpid:306 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 274.175811767578 AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046 XCMS groupid (grpid): 306 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 107.794586181641 2516.4248046875 3.03 157.133987426758 35312.12890625 42.52 161.092620849609 22569.705078125 27.18 171.149185180664 83047.671875 100 171.217880249023 2739.57739257812 3.3 175.107727050781 28410.375 34.21 185.129318237305 11420.4775390625 13.75 199.144180297852 6829.45703125 8.22 RECORD_TITLE: MZ:277.1027 | RT:34 | grpid:311 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 277.102722167969 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 311 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 277.102691650391 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976 XCMS groupid (grpid): 311 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 101.117088317871 2863.08325195312 3.5 102.055404663086 50160.4453125 61.35 130.049987792969 81759.015625 100 137.712448120117 2819.294921875 3.45 145.24836730957 2623.4052734375 3.21 148.060333251953 60141.9609375 73.56 168.065719604492 10804.6103515625 13.22 187.943496704102 2877.6943359375 3.52 195.076248168945 5258.607421875 6.43 214.070541381836 3659.35961914062 4.48 241.082122802734 18428.041015625 22.54 259.091766357422 11490.0615234375 14.05 260.077758789062 3573.9892578125 4.37 296.483093261719 2672.47143554688 3.27 RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976 XCMS groupid (grpid): 311 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 102.055404663086 72120.984375 65.76 103.05867767334 48864.07421875 44.55 111.366973876953 2833.31323242188 2.58 130.050003051758 109676.109375 100 131.05354309082 100056.453125 91.23 148.060394287109 86676.734375 79.03 149.064056396484 78624.0078125 71.69 168.065765380859 5124.88134765625 4.67 168.085021972656 3935.74194335938 3.59 169.069152832031 19103.474609375 17.42 171.077941894531 3176.71948242188 2.9 196.0625 2881.5732421875 2.63 196.079696655273 10778.5263671875 9.83 197.063247680664 10964.5751953125 10 200.51123046875 2897.78002929688 2.64 214.089920043945 3769.673828125 3.44 215.074676513672 16016.048828125 14.6 216.662963867188 3348.08642578125 3.05 242.08576965332 19153.349609375 17.46 243.068954467773 3263.1953125 2.98 260.096435546875 13470.7333984375 12.28 261.079376220703 10932.662109375 9.97 278.105987548828 5054.4541015625 4.61 RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 XCMS groupid (grpid): 313 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055374145508 99060.15625 12.22 104.053268432617 810346.25 100 105.037216186523 4860.92724609375 0.6 105.119819641113 3536.46728515625 0.44 121.028755187988 4230.94873046875 0.52 122.060264587402 48331.40625 5.96 130.049957275391 166260.296875 20.52 130.059768676758 5725.16845703125 0.71 131.016021728516 21972.888671875 2.71 133.031845092773 643111.375 79.36 136.075653076172 6655.1328125 0.82 138.59294128418 3106.81518554688 0.38 140.033798217773 4807.77783203125 0.59 140.070190429688 5408.396484375 0.67 142.049545288086 3321.40600585938 0.41 147.306976318359 3170.48095703125 0.39 149.023406982422 131090.984375 16.18 150.058334350586 539588 66.59 153.8173828125 2858.638671875 0.35 167.081314086914 15029.8408203125 1.85 168.065551757812 121723.78125 15.02 170.062957763672 31012.787109375 3.83 185.091812133789 4823.31982421875 0.6 186.126800537109 3235.509765625 0.4 216.06852722168 75573.1875 9.33 262.074645996094 45437.76171875 5.61 279.099304199219 7316.77685546875 0.9 RECORD_TITLE: MZ:280.0488 | RT:70.5 | grpid:315 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 315 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:280.0488 | RT:70.6 | grpid:315 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 315 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:281.1524 | RT:75 | grpid:320 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 281.152435302734 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 XCMS groupid (grpid): 320 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:75.2 | grpid:320 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942 XCMS groupid (grpid): 320 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:285.0824 | RT:83.4 | grpid:329 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 285.082427978516 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 329 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 285.082458496094 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 329 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 103.039260864258 28734.193359375 1.33 110.035217285156 91303.421875 4.22 110.071723937988 13147.5751953125 0.61 115.039222717285 115791.296875 5.35 128.045837402344 25904.94140625 1.2 133.049606323242 146196.078125 6.76 136.014099121094 173105.734375 8 141.1025390625 4594.5947265625 0.21 153.040664672852 2162515.5 100 154.024627685547 236670.3125 10.94 154.037643432617 3128.84204101562 0.14 RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567 XCMS groupid (grpid): 329 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 102.877166748047 11391.2080078125 0.29 103.039733886719 70818.046875 1.77 108.379875183105 10036.453125 0.25 110.035354614258 195952.484375 4.91 115.039245605469 235067.4375 5.89 128.045989990234 15684.4697265625 0.39 133.049682617188 278702.75 6.98 136.014266967773 390351.4375 9.78 153.040725708008 3993260.75 100 154.024703979492 390008.625 9.77 169.74462890625 11478.4873046875 0.29 276.099914550781 12241.7314453125 0.31 283.922821044922 10031.16015625 0.25 301.9716796875 10684.52734375 0.27 RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 XCMS groupid (grpid): 332 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.116577148438 2635.97485351562 3.74 113.805793762207 2529.7333984375 3.59 127.086990356445 3527.62426757812 5 160.03483581543 3110.06176757812 4.41 176.903930664062 2737.58935546875 3.88 194.251007080078 2985.20288085938 4.23 200.040542602539 2946.06127929688 4.18 214.034713745117 5480.310546875 7.77 230.111846923828 3778.5263671875 5.36 269.040222167969 2981.3544921875 4.23 287.050201416016 70541.3828125 100 304.021636962891 2973.06982421875 4.21 RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 XCMS groupid (grpid): 346 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.08748626709 146886.8125 0.82 112.094039916992 21488.705078125 0.12 113.071746826172 19570.8203125 0.11 114.102615356445 20782.029296875 0.12 115.087265014648 22572.4765625 0.13 116.070877075195 1167010.625 6.51 118.086471557617 17936758 100 130.088272094727 18935.30078125 0.11 130.097534179688 535976.9375 2.99 157.108123779297 159862.4375 0.89 158.092407226562 499801.9375 2.79 173.093551635742 16882.005859375 0.09 175.118896484375 6728599.5 37.51 248.061279296875 26782.0078125 0.15 287.312866210938 15858.4033203125 0.09 303.088562011719 14864.9921875 0.08 309.474395751953 14699.423828125 0.08 RECORD_TITLE: MZ:294.1542 | RT:92.7 | grpid:350 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154174804688 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.039588928223 12116.9365234375 2.56 100.112373352051 6914.2412109375 1.46 110.096420288086 3424.94165039062 0.72 110.853393554688 3369.05786132812 0.71 112.039672851562 32027.3125 6.77 116.107368469238 41405.6015625 8.75 127.03923034668 60730.89453125 12.83 128.107162475586 40561.765625 8.57 132.092514038086 5388.255859375 1.14 132.102005004883 103454.9296875 21.86 138.055130004883 7344.48583984375 1.55 140.10693359375 11811.27734375 2.5 143.057556152344 38482.171875 8.13 144.065277099609 4361.083984375 0.92 144.101852416992 68717.4140625 14.52 145.049713134766 5195.7734375 1.1 152.107177734375 3686.92651367188 0.78 156.06575012207 4761.87841796875 1.01 161.068206787109 44467.93359375 9.4 164.107070922852 20499.1796875 4.33 168.101623535156 15432.5830078125 3.26 170.117691040039 17919.076171875 3.79 174.113311767578 5293.681640625 1.12 182.11735534668 6294.22216796875 1.33 194.117630004883 5075.8837890625 1.07 196.058380126953 3165.51000976562 0.67 210.112579345703 24667.384765625 5.21 212.128082275391 115336.734375 24.38 230.138565063477 473169.375 100 240.122009277344 3350.65454101562 0.71 248.149124145508 63486.26171875 13.42 258.133422851562 269774.625 57.01 276.144012451172 289220.21875 61.12 283.004730224609 3476.09790039062 0.73 RECORD_TITLE: MZ:294.1543 | RT:92.7 | grpid:350 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154296875 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 100.039855957031 11945.4833984375 2.27 100.11254119873 3537.12866210938 0.67 101.024070739746 3956.35595703125 0.75 103.039573669434 2966.87817382812 0.56 109.028465270996 5073.76904296875 0.96 110.060562133789 12437.3388671875 2.36 110.097053527832 4487.48828125 0.85 111.044372558594 17267.955078125 3.28 111.381683349609 3390.00854492188 0.64 112.039657592773 63292.5859375 12.01 112.559852600098 3083.8427734375 0.59 114.055534362793 7010.8505859375 1.33 125.04761505127 3223.23876953125 0.61 126.055030822754 7347.9443359375 1.39 126.091453552246 4696.2109375 0.89 127.039024353027 94030.3828125 17.84 127.134880065918 3145.29052734375 0.6 128.107070922852 68264.796875 12.95 132.101989746094 179045.65625 33.98 138.054534912109 13677.5537109375 2.6 140.106857299805 13554.361328125 2.57 143.057662963867 73734.296875 13.99 144.102035522461 66228.953125 12.57 145.049575805664 21716.580078125 4.12 152.107208251953 5472.5517578125 1.04 156.065551757812 18423.76953125 3.5 158.119232177734 3554.89721679688 0.67 161.068344116211 90903.25 17.25 164.106948852539 18641.60546875 3.54 166.049179077148 4754.61181640625 0.9 166.122314453125 7161.84716796875 1.36 168.101852416992 19549.287109375 3.71 169.073394775391 4109.31298828125 0.78 170.117279052734 17377.267578125 3.3 174.112106323242 3960.05908203125 0.75 182.117858886719 6982.83203125 1.33 184.059997558594 6152.68310546875 1.17 194.117279052734 18366.19921875 3.49 202.070388793945 6409.5205078125 1.22 210.112426757812 56363.68359375 10.7 212.127944946289 157259.921875 29.84 217.009780883789 3030.94580078125 0.58 220.081756591797 25174.337890625 4.78 221.114456176758 3178.37231445312 0.6 230.138610839844 526945.9375 100 248.148956298828 50961.2109375 9.67 258.133422851562 429868.0625 81.58 263.925018310547 2871.33056640625 0.54 276.143981933594 370881.4375 70.38 RECORD_TITLE: MZ:294.1543 | RT:92.7 | grpid:350 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 XCMS groupid (grpid): 350 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.03931427002 4738.89697265625 8.46 127.039451599121 6637.46044921875 11.85 128.106857299805 4131.669921875 7.38 132.102157592773 16244.3935546875 29 143.057373046875 4329.37890625 7.73 144.101577758789 4709.18310546875 8.41 156.065139770508 3411.55810546875 6.09 161.068740844727 3975.96484375 7.1 195.074645996094 6018.2216796875 10.74 210.112716674805 4323.24609375 7.72 212.128311157227 14840.1083984375 26.49 230.138580322266 55673.28515625 99.39 248.148101806641 5323.71923828125 9.5 258.134094238281 56012.828125 100 276.144348144531 39232.16796875 70.04 294.142822265625 3321.01489257812 5.93 301.394378662109 2792.884765625 4.99 RECORD_TITLE: MZ:294.1443 | RT:127 | grpid:350 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.144256591797 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 XCMS groupid (grpid): 350 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 101.071441650391 34816.140625 3.33 102.055137634277 4712.90234375 0.45 103.054664611816 28540.345703125 2.73 105.877639770508 3483.6708984375 0.33 118.829322814941 2945.64819335938 0.28 120.081039428711 1047091.5625 100 130.050003051758 433653.25 41.42 131.049209594727 25237.34765625 2.41 132.102310180664 2949.71630859375 0.28 147.076416015625 379692.59375 36.26 165.101943969727 35044.9296875 3.35 186.090667724609 3819.80444335938 0.36 209.704132080078 2813.90551757812 0.27 242.080108642578 3713.76049804688 0.35 260.091583251953 6231.1533203125 0.6 277.118194580078 13311.5361328125 1.27 294.144134521484 15787.435546875 1.51 RECORD_TITLE: MZ:294.1542 | RT:92.9 | grpid:350 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154235839844 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 XCMS groupid (grpid): 350 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.039581298828 6100.62353515625 1.43 100.112480163574 6374.77783203125 1.5 103.039588928223 3076.25048828125 0.72 109.442352294922 3162.3955078125 0.74 110.096412658691 5111.01220703125 1.2 112.039413452148 31784.515625 7.46 115.986106872559 2768.38891601562 0.65 116.107551574707 32657.869140625 7.67 124.038887023926 3240.6171875 0.76 127.039138793945 61893.71484375 14.53 128.107269287109 42391.6171875 9.95 132.102035522461 104086 24.44 138.054885864258 5146.638671875 1.21 140.106323242188 5272.39208984375 1.24 142.452301025391 2796.87426757812 0.66 143.057632446289 31923.705078125 7.5 144.066101074219 4150.6162109375 0.97 144.101867675781 65890.5859375 15.47 145.049545288086 5817.22314453125 1.37 161.068267822266 47137.53125 11.07 164.106918334961 18073.5703125 4.24 168.101837158203 6165.30078125 1.45 170.117248535156 7225.15380859375 1.7 182.117706298828 5637.47509765625 1.32 194.117568969727 5011.36083984375 1.18 202.351867675781 2861.6162109375 0.67 210.11311340332 30784.28515625 7.23 210.129669189453 3687.68139648438 0.87 212.128311157227 111181.453125 26.11 230.138687133789 425898.21875 100 235.040023803711 3332.52368164062 0.78 248.149322509766 52210.234375 12.26 258.133483886719 255259.734375 59.93 276.143981933594 275148.625 64.6 RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 XCMS groupid (grpid): 350 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 100.039398193359 6943.6611328125 1.37 100.112838745117 3517.724609375 0.69 108.044715881348 5075.48486328125 1 109.028762817383 3518.97973632812 0.69 110.060173034668 5335.84228515625 1.05 111.044456481934 7202.50927734375 1.42 112.039627075195 69982.8828125 13.77 114.054962158203 7522.70703125 1.48 115.038757324219 3757.9150390625 0.74 116.107208251953 5378.05078125 1.06 118.049652099609 3018.99682617188 0.59 122.060455322266 4224.17333984375 0.83 125.048110961914 3349.43823242188 0.66 126.054931640625 6800.45947265625 1.34 126.091926574707 2745.97192382812 0.54 127.039161682129 68500.3046875 13.48 128.107284545898 68840.234375 13.55 132.101989746094 188093.140625 37.02 138.054840087891 17720.330078125 3.49 138.091400146484 3979.52783203125 0.78 140.107070922852 13942.1748046875 2.74 143.057708740234 73909.4765625 14.55 144.101989746094 65417.16796875 12.88 145.049468994141 14035.1279296875 2.76 152.106552124023 6772.66015625 1.33 156.065856933594 23545.328125 4.63 161.068115234375 80188.5546875 15.78 163.074829101562 3530.64184570312 0.69 164.107452392578 33111.4296875 6.52 166.049087524414 5023.00244140625 0.99 166.122802734375 5457.59716796875 1.07 168.102172851562 22264.28515625 4.38 170.117309570312 23073.28125 4.54 174.076141357422 5431.16455078125 1.07 174.112564086914 5989.57080078125 1.18 182.117980957031 15173.0595703125 2.99 184.060440063477 6674.87646484375 1.31 194.117584228516 16448.00390625 3.24 202.071670532227 4120.669921875 0.81 210.112442016602 43590.50390625 8.58 212.128082275391 145393.953125 28.62 220.082168579102 22131.724609375 4.36 230.138656616211 508058.0625 100 248.149200439453 51917.765625 10.22 258.133483886719 443114.375 87.22 276.143981933594 392024.59375 77.16 RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.154327392578 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058 XCMS groupid (grpid): 350 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 112.039344787598 5124.46142578125 7.47 122.517807006836 3088.34252929688 4.5 127.0390625 6232.49560546875 9.08 128.106292724609 3349.68432617188 4.88 132.102005004883 17221.03125 25.09 133.426742553711 2583.19848632812 3.76 144.101837158203 4300.341796875 6.26 156.06510925293 2784.90234375 4.06 161.068069458008 11421.27734375 16.64 165.475692749023 2766.2021484375 4.03 195.074188232422 4445.84375 6.48 210.114395141602 3170.66162109375 4.62 212.128158569336 17339.98828125 25.26 230.138610839844 68642.265625 100 248.149459838867 5197.986328125 7.57 258.133483886719 52082.61328125 75.88 268.423004150391 3287.80078125 4.79 276.143981933594 43785.77734375 63.79 294.142303466797 5570.93115234375 8.12 308.502807617188 3742.28930664062 5.45 RECORD_TITLE: MZ:294.1442 | RT:127.2 | grpid:350 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 294.144195556641 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454 XCMS groupid (grpid): 350 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 101.071395874023 30196.458984375 3.01 103.05460357666 36452.20703125 3.64 115.028816223145 2923.4765625 0.29 120.081039428711 1002720.9375 100 130.050003051758 433036.09375 43.19 131.048980712891 21612.560546875 2.16 147.076400756836 370422.4375 36.94 148.075744628906 3277.36889648438 0.33 165.102447509766 32359.7734375 3.23 236.737213134766 3216.35913085938 0.32 239.283920288086 3512.80200195312 0.35 242.080612182617 4410.763671875 0.44 259.107482910156 2916.66284179688 0.29 260.092193603516 4195.158203125 0.42 277.117889404297 16811.05078125 1.68 294.143859863281 18521.876953125 1.85 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 295.128387451172 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 353 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:295.1283 | RT:76.7 | grpid:353 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203 XCMS groupid (grpid): 353 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 354 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 104.107414245605 113404.828125 96.9 115.257781982422 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 2.62 130.049224853516 2935.35913085938 2.51 134.018844604492 117029.3671875 100 151.047866821289 28315.765625 24.2 151.084808349609 5592.81689453125 4.78 152.031631469727 37479.58203125 32.03 164.930252075195 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 2.74 178.946014404297 3806.83520507812 3.25 180.001739501953 3170.61328125 2.71 180.903701782227 14680.2548828125 12.54 191.078903198242 3137.82885742188 2.68 229.981872558594 2980.67016601562 2.55 238.989120483398 22953.4921875 19.61 253.079711914062 4649.15576171875 3.97 263.061492919922 3608.7255859375 3.08 280.090270996094 10559.1611328125 9.02 281.073272705078 3693.57568359375 3.16 298.067657470703 6471.38916015625 5.53 298.096527099609 23370.763671875 19.97 RECORD_TITLE: MZ:296.0656 | RT:42.4 | grpid:354 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 296.065551757812 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 XCMS groupid (grpid): 354 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 104.107582092285 12656.6298828125 16.59 110.071670532227 76296.015625 100 128.03190612793 11512.23828125 15.09 133.762710571289 3047.94458007812 3.99 136.075790405273 21574.76171875 28.28 136.085235595703 3742.28735351562 4.9 137.079330444336 24230.166015625 31.76 156.077331542969 11290.4443359375 14.8 170.32341003418 2779.20581054688 3.64 177.031875610352 2798.62231445312 3.67 181.108383178711 12241.56640625 16.04 196.959823608398 2773.84155273438 3.64 209.103637695312 5807.6396484375 7.61 211.106033325195 3517.22680664062 4.61 274.146240234375 3613.0380859375 4.74 280.127960205078 4497.24267578125 5.89 298.135314941406 24276.166015625 31.82 RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 XCMS groupid (grpid): 354 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.501098632812 2634.53149414062 2.76 104.107406616211 78233.4765625 82 104.779418945312 2619.09838867188 2.75 120.003631591797 12038.4755859375 12.62 123.053741455078 3649.71142578125 3.83 124.959274291992 3187.64526367188 3.34 134.018905639648 95404.9453125 100 151.04768371582 45033.75 47.2 151.083587646484 11767.1416015625 12.33 152.031875610352 34158.91796875 35.8 164.930053710938 26157.40234375 27.42 168.170883178711 2864.22802734375 3 169.058334350586 41951.765625 43.97 169.094284057617 5771.51220703125 6.05 180.001739501953 3173.91796875 3.33 180.904067993164 15171.927734375 15.9 233.934051513672 3479.39086914062 3.65 235.103302001953 3239.46142578125 3.4 238.991271972656 14557.9658203125 15.26 253.078491210938 6074.93798828125 6.37 280.08935546875 5121.08447265625 5.37 281.074127197266 13575.4345703125 14.23 298.067443847656 8395.75 8.8 298.100677490234 33910.890625 35.54 298.133453369141 5547.06982421875 5.81 RECORD_TITLE: MZ:296.0656 | RT:43.3 | grpid:354 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 296.065582275391 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116 XCMS groupid (grpid): 354 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.752471923828 3372.3203125 1.13 104.107315063477 3889.2138671875 1.31 105.110206604004 4535.83447265625 1.52 110.07152557373 26736.4453125 8.97 116.04727935791 24896.80078125 8.35 119.049240112305 42550.78515625 14.28 121.065811157227 4205.6630859375 1.41 136.075759887695 298005.65625 100 160.036758422852 33066.51953125 11.1 197.080413818359 3280.55688476562 1.1 229.070083618164 5290.5830078125 1.78 297.119445800781 5748.119140625 1.93 RECORD_TITLE: MZ:302.1707 | RT:88.9 | grpid:369 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 302.170684814453 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 XCMS groupid (grpid): 369 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 111.092300415039 3345.74462890625 0.99 114.091567993164 2964.439453125 0.88 116.070907592773 338258.5 100 159.112579345703 52160.83984375 15.42 161.510787963867 2920.07788085938 0.86 167.082427978516 3902.92211914062 1.15 171.076644897461 5985.89404296875 1.77 185.092422485352 12815.69921875 3.79 187.107772827148 19796.359375 5.85 203.102493286133 107000.6796875 31.63 213.087478637695 12012.677734375 3.55 269.900512695312 3120.37036132812 0.92 RECORD_TITLE: MZ:302.1707 | RT:88.9 | grpid:369 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 302.170715332031 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 XCMS groupid (grpid): 369 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 111.091789245605 4032.9169921875 1.2 116.070877075195 335223.84375 100 144.715606689453 2890.23486328125 0.86 146.728607177734 3216.869140625 0.96 157.096328735352 2906.3671875 0.87 159.112747192383 53204.73046875 15.87 167.081085205078 4721.88037109375 1.41 185.092727661133 6107.53857421875 1.82 185.409088134766 2896.890625 0.86 187.107727050781 18806.53515625 5.61 188.189697265625 3081.72094726562 0.92 189.086227416992 25625.54296875 7.64 203.102386474609 84135.125 25.1 213.08723449707 7243.43408203125 2.16 284.158935546875 3037.86303710938 0.91 RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666 XCMS groupid (grpid): 369 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 111.537490844727 2589.2255859375 0.65 116.070930480957 399363.4375 100 120.955596923828 2879.787109375 0.72 128.070510864258 3172.29931640625 0.79 159.112930297852 57991.0546875 14.52 167.08186340332 4477.3642578125 1.12 171.076034545898 2725.41967773438 0.68 185.092102050781 5634.4248046875 1.41 187.108093261719 27319.478515625 6.84 203.102722167969 98053.7265625 24.55 213.085845947266 4722.02392578125 1.18 RECORD_TITLE: MZ:302.1707 | RT:89.1 | grpid:369 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 302.170745849609 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666 XCMS groupid (grpid): 369 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 106.602005004883 2616.6298828125 1.08 107.888076782227 2649.7861328125 1.09 116.070938110352 242279.421875 100 123.994163513184 2919.2646484375 1.2 144.969955444336 3509.31982421875 1.45 159.112731933594 39509.015625 16.31 163.092956542969 2640.06762695312 1.09 167.081405639648 2648.91552734375 1.09 185.092712402344 10590.4658203125 4.37 187.108139038086 16131.1796875 6.66 189.086410522461 20154.86328125 8.32 203.102783203125 69475.5 28.68 207.951904296875 2900.83618164062 1.2 213.087280273438 3746.56909179688 1.55 218.32536315918 3366.72143554688 1.39 RECORD_TITLE: MZ:303.1658 | RT:61.4 | grpid:373 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.165832519531 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 373 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 101.071495056152 17276.505859375 15.08 102.055053710938 4332.97802734375 3.78 110.024024963379 81759.390625 71.36 113.107894897461 2976.39038085938 2.6 124.039588928223 5228.74755859375 4.56 127.050140380859 4493.58642578125 3.92 129.066146850586 4715.2890625 4.12 129.102722167969 12039.0185546875 10.51 130.050018310547 114568.8828125 100 131.045211791992 20917.966796875 18.26 131.117706298828 5351.33544921875 4.67 138.018890380859 4971.95068359375 4.34 138.091522216797 13621.6669921875 11.89 141.065841674805 13160.8203125 11.49 141.102478027344 16366.97265625 14.29 145.05989074707 3522.09521484375 3.07 147.07633972168 64195.5078125 56.03 152.03401184082 4655.56005859375 4.06 152.071136474609 4296.41552734375 3.75 155.04541015625 3915.62890625 3.42 155.117568969727 3497.94213867188 3.05 156.029052734375 95058.7421875 82.97 156.040878295898 5310.615234375 4.64 157.097412109375 6664.33056640625 5.82 158.092910766602 2864.17456054688 2.5 169.061050415039 6040.8154296875 5.27 170.044723510742 59939.75 52.32 172.071823120117 14756.267578125 12.88 173.055633544922 94156.171875 82.18 180.238861083984 3058.84375 2.67 182.129089355469 4343.21923828125 3.79 183.112991333008 38053.1640625 33.21 186.087554931641 6614.74169921875 5.77 187.071060180664 55252.01171875 48.23 190.082153320312 77407.0625 67.56 198.078338623047 3355.89111328125 2.93 199.10774230957 6823.1240234375 5.96 200.139297485352 6599.74755859375 5.76 204.097793579102 66165.609375 57.75 211.108001708984 16332.0712890625 14.26 224.081451416016 4773.82568359375 4.17 228.134613037109 17541.95703125 15.31 241.117919921875 5677.2734375 4.96 258.145751953125 11240.6552734375 9.81 261.076507568359 6831.46142578125 5.96 RECORD_TITLE: MZ:303.1658 | RT:61.4 | grpid:373 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.165802001953 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 XCMS groupid (grpid): 373 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 101.071464538574 18367.666015625 14.33 110.024108886719 13310.111328125 10.38 113.071151733398 16702.12890625 13.03 113.161529541016 2648.88256835938 2.07 115.050575256348 5107.8056640625 3.98 116.071304321289 2816.13061523438 2.2 118.086700439453 33100.30078125 25.82 124.039344787598 21477.953125 16.76 124.075965881348 7333.05419921875 5.72 127.086776733398 54203.52734375 42.29 129.102584838867 12142.318359375 9.47 133.023803710938 3002.11206054688 2.34 138.091400146484 15838.521484375 12.36 140.08203125 14969.40234375 11.68 141.056686401367 3076.06030273438 2.4 141.065719604492 26157.06640625 20.41 141.102096557617 53816.90234375 41.98 143.1181640625 3417.8017578125 2.67 152.070373535156 20424.6953125 15.93 153.474487304688 2844.90942382812 2.22 155.118179321289 11238.673828125 8.77 158.092330932617 34016.0859375 26.54 168.076934814453 19587.78515625 15.28 169.060928344727 6712.3115234375 5.24 169.097106933594 42549.7109375 33.19 171.112716674805 4113.38818359375 3.21 175.108016967773 13872.77734375 10.82 182.129089355469 78670.0703125 61.37 183.113021850586 117829.09375 91.92 186.087295532227 12032.458984375 9.39 186.123550415039 128183.890625 100 189.123977661133 6138.59228515625 4.79 199.107192993164 13898.8974609375 10.84 200.139785766602 15480.9384765625 12.08 210.124496459961 7106.892578125 5.54 211.108840942383 13279.701171875 10.36 214.119567871094 4215.654296875 3.29 223.107803344727 20013.376953125 15.61 227.10319519043 5454.65087890625 4.26 249.111709594727 3236.0263671875 2.52 269.112640380859 21471.349609375 16.75 285.155151367188 33509.90625 26.14 293.368133544922 3520.171875 2.75 RECORD_TITLE: MZ:303.0948 | RT:105.5 | grpid:373 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046 XCMS groupid (grpid): 373 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 110.024101257324 4604.99267578125 1.29 110.07202911377 3307.8427734375 0.92 116.034477233887 19055.865234375 5.32 127.050285339355 7118.84375 1.99 133.060852050781 331211.375 92.43 142.062789916992 14160.0458984375 3.95 143.117950439453 358323.28125 100 155.044998168945 6660.64794921875 1.86 156.026748657227 133477.0625 37.25 171.11262512207 34712.3984375 9.69 188.06819152832 29936.05859375 8.35 204.06315612793 17424.74609375 4.86 223.108306884766 5881.2578125 1.64 233.237411499023 3240.14697265625 0.9 240.134765625 3662.93994140625 1.02 246.145904541016 3731.08740234375 1.04 266.815307617188 3664.97534179688 1.02 300.143127441406 3281.59790039062 0.92 303.095092773438 61232.3671875 17.09 303.130859375 14230.2265625 3.97 RECORD_TITLE: MZ:303.0948 | RT:105.5 | grpid:373 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046 XCMS groupid (grpid): 373 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 110.023574829102 11016.3857421875 2.99 110.071388244629 3747.73095703125 1.02 116.03441619873 21938.626953125 5.96 118.376136779785 2806.47827148438 0.76 123.772552490234 2964.31640625 0.8 127.050338745117 7293.83837890625 1.98 133.060852050781 290731.1875 78.92 142.062759399414 12910.2421875 3.5 143.117919921875 368379.6875 100 144.076751708984 4025.7939453125 1.09 155.045227050781 18109.939453125 4.92 156.026641845703 114185.203125 31 171.113159179688 19947.521484375 5.41 172.071929931641 5298.69873046875 1.44 188.068435668945 35821.4296875 9.72 189.123565673828 3595.55395507812 0.98 204.063095092773 19359.33203125 5.26 208.456588745117 3086.19995117188 0.84 223.107849121094 15110.73828125 4.1 223.662109375 3248.54150390625 0.88 224.804077148438 2972.18481445312 0.81 227.103210449219 3639.86059570312 0.99 240.131469726562 3783.43115234375 1.03 246.144180297852 3886.61254882812 1.06 303.094879150391 68342.453125 18.55 303.131011962891 13898.3095703125 3.77 RECORD_TITLE: MZ:303.0947 | RT:105.5 | grpid:373 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.0947265625 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046 XCMS groupid (grpid): 373 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 110.023948669434 15201.4501953125 6.73 116.03434753418 13027.6708984375 5.77 121.198669433594 2637.90063476562 1.17 127.050224304199 13173.5556640625 5.83 132.101989746094 6252.3115234375 2.77 133.060836791992 186786 82.67 142.062683105469 11634.7998046875 5.15 143.117935180664 225949.796875 100 155.044845581055 11967.857421875 5.3 156.026672363281 111025.0234375 49.14 171.112991333008 21383.33984375 9.46 172.072387695312 5797.5126953125 2.57 188.06803894043 34639.9375 15.33 204.063125610352 12687.8671875 5.62 223.106781005859 11206.4306640625 4.96 240.134368896484 3921.88525390625 1.74 259.108093261719 2812.29614257812 1.24 303.094757080078 60774.92578125 26.9 303.131896972656 13393.4365234375 5.93 RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034 XCMS groupid (grpid): 373 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:303.0948 | RT:106.6 | grpid:373 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 303.094757080078 AC$CHROMATOGRAPHY: RETENTION_TIME 106.573314 XCMS groupid (grpid): 373 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 110.02392578125 14553.478515625 4.57 115.762519836426 2732.40161132812 0.86 116.034400939941 20459.330078125 6.43 127.050415039062 5022.32373046875 1.58 132.102035522461 5747.68408203125 1.81 133.060852050781 271875.46875 85.43 138.820343017578 2906.92578125 0.91 142.062805175781 16348.48046875 5.14 143.117935180664 318253.21875 100 144.076812744141 3063.89331054688 0.96 155.044738769531 12208.62109375 3.84 156.026809692383 101227.3671875 31.81 171.113189697266 26646.55859375 8.37 172.071548461914 5300.23779296875 1.67 188.068145751953 38924.30078125 12.23 189.422637939453 3221.42138671875 1.01 204.063247680664 21563.57421875 6.78 223.10791015625 17075.767578125 5.37 240.133682250977 5821.06689453125 1.83 303.095336914062 63165.71484375 19.85 303.131256103516 14183.5498046875 4.46 305.864379882812 3475.26684570312 1.09 RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 379 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:306.1654 | RT:60.8 | grpid:379 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158 XCMS groupid (grpid): 379 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:307.0644 | RT:83.4 | grpid:381 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 381 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:307.0644 | RT:84.4 | grpid:381 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 381 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:310.1391 | RT:64.4 | grpid:390 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 390 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 101.071449279785 48478.1953125 3.65 102.055252075195 7670.65087890625 0.58 107.049453735352 45553.19921875 3.43 118.064765930176 5521.37060546875 0.42 119.049392700195 170980.6875 12.88 129.102386474609 19331.947265625 1.46 130.049987792969 634170.25 47.77 130.086410522461 27528.513671875 2.07 136.075744628906 1327431.125 100 142.047698974609 4177.8212890625 0.31 147.044296264648 79662.3125 6 147.076385498047 580076.5625 43.7 147.112426757812 29871.99609375 2.25 164.070419311523 6033.85009765625 0.45 165.054351806641 4315.41455078125 0.33 171.076309204102 4954.19189453125 0.37 181.097259521484 39991.01171875 3.01 182.080657958984 3655.09594726562 0.28 195.074569702148 17532.904296875 1.32 202.086074829102 6956.16845703125 0.52 208.992401123047 3394.27856445312 0.26 213.083847045898 15632.0244140625 1.18 248.093536376953 5122.92138671875 0.39 258.075561523438 4643.25 0.35 266.110534667969 46120.03125 3.47 274.932250976562 3154.478515625 0.24 276.086181640625 35498.7421875 2.67 293.112335205078 16164.1708984375 1.22 310.14013671875 39121.29296875 2.95 310.173400878906 6785.9521484375 0.51 RECORD_TITLE: MZ:310.1733 | RT:99.9 | grpid:390 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172 AC$CHROMATOGRAPHY: RETENTION_TIME 99.89805 XCMS groupid (grpid): 390 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 110.155097961426 2676.5810546875 0.85 112.037208557129 93422.6875 29.64 128.505966186523 2817.84057617188 0.89 136.075531005859 6109.5654296875 1.94 140.068084716797 6223.75146484375 1.97 150.052597045898 58786.20703125 18.65 211.104736328125 10040.5458984375 3.19 221.125839233398 5832.0478515625 1.85 239.136581420898 117392.2734375 37.25 304.273651123047 2863.95190429688 0.91 310.173461914062 315141.34375 100 RECORD_TITLE: MZ:310.1733 | RT:100.1 | grpid:390 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172 AC$CHROMATOGRAPHY: RETENTION_TIME 100.10529 XCMS groupid (grpid): 390 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123199462891 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055458068848 76959.8515625 11.06 107.049293518066 17190.248046875 2.47 119.049499511719 59540.203125 8.55 123.044303894043 60334.95703125 8.67 125.070899963379 4262.61376953125 0.61 130.049652099609 4640.02734375 0.67 136.075744628906 696038.6875 100 147.044006347656 43090.68359375 6.19 148.060165405273 5060.16064453125 0.73 148.084915161133 2965.43701171875 0.43 153.065856933594 15198.3740234375 2.18 159.057067871094 2885.26391601562 0.41 165.054641723633 211866.109375 30.44 182.081207275391 288312.28125 41.42 192.803115844727 2815.35791015625 0.4 202.085876464844 40063.30078125 5.76 247.107452392578 215120.8125 30.91 261.415008544922 3475.93676757812 0.5 293.112396240234 32461.78125 4.66 294.107330322266 3196.60620117188 0.46 297.643768310547 3068.45141601562 0.44 311.13720703125 3376.45483398438 0.49 RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 XCMS groupid (grpid): 391 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 102.055267333984 25959.181640625 1.56 103.05436706543 7600.23388671875 0.46 107.049491882324 6836.66650390625 0.41 109.065208435059 5418.91796875 0.33 119.049354553223 371885.4375 22.41 120.052780151367 7634.90185546875 0.46 121.065139770508 9486.77734375 0.57 123.044273376465 666841.75 40.19 130.049957275391 285675.53125 17.22 131.053817749023 35711.140625 2.15 136.075714111328 1659194.25 100 137.061065673828 4383.38623046875 0.26 137.079177856445 113667.5234375 6.85 147.043991088867 318522.1875 19.2 147.076293945312 62146.0859375 3.75 148.047470092773 6516.5263671875 0.39 148.080047607422 35857.18359375 2.16 151.880661010742 4251.25390625 0.26 165.054595947266 1321395.125 79.64 166.294631958008 4826.2314453125 0.29 182.081146240234 536583.5625 32.34 202.086196899414 256501.421875 15.46 202.100662231445 5722.71240234375 0.34 208.105499267578 5755.10595703125 0.35 212.064331054688 61784.80859375 3.72 248.091522216797 136433.484375 8.22 248.334350585938 4942.72265625 0.3 250.001190185547 4457.26806640625 0.27 275.164428710938 4258.0537109375 0.26 290.621398925781 4374.6171875 0.26 294.096374511719 93190.0859375 5.62 311.131652832031 58676.25390625 3.54 RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158 XCMS groupid (grpid): 391 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 102.048942565918 4303.8115234375 0.76 102.055313110352 74308.8984375 13.2 107.049201965332 18898.404296875 3.36 114.61727142334 2876.46118164062 0.51 119.049339294434 51428.6875 9.13 119.307312011719 3252.21557617188 0.58 123.044212341309 51497.53125 9.15 125.071250915527 6366.970703125 1.13 134.996307373047 3666.89208984375 0.65 136.075714111328 563078.1875 100 147.043991088867 39670.6875 7.05 153.065795898438 16919.931640625 3 155.041900634766 2950.26489257812 0.52 165.040451049805 6191.5 1.1 165.054611206055 193864.90625 34.43 173.486709594727 3112.88696289062 0.55 182.081207275391 279716.875 49.68 202.086212158203 43266.203125 7.68 212.546920776367 3294.35961914062 0.59 215.030548095703 2844.96044921875 0.51 219.112503051758 3053.4462890625 0.54 225.296691894531 3369.232421875 0.6 247.107391357422 206649.390625 36.7 266.758697509766 3608.98876953125 0.64 293.114105224609 29779.12890625 5.29 311.138702392578 3576.6796875 0.64 RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158 XCMS groupid (grpid): 391 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 102.055397033691 19171.626953125 2.03 107.049255371094 4313.7041015625 0.46 119.049407958984 234709.6875 24.8 120.052795410156 13018.21875 1.38 121.065002441406 12987.8896484375 1.37 123.044296264648 365201.78125 38.58 130.050018310547 172159.390625 18.19 131.053527832031 22450.779296875 2.37 136.075729370117 946540.9375 100 137.060455322266 3380.46362304688 0.36 137.079238891602 73919.7890625 7.81 147.044006347656 192535.203125 20.34 147.076248168945 30451.986328125 3.22 148.079696655273 18641.900390625 1.97 165.054626464844 735653.75 77.72 176.294235229492 3482.40258789062 0.37 182.081192016602 307750.375 32.51 202.08625793457 142459.71875 15.05 208.10578918457 6299.55322265625 0.67 212.064117431641 20118.21875 2.13 220.097061157227 4142.263671875 0.44 246.04460144043 4092.14892578125 0.43 247.108047485352 3668.5224609375 0.39 248.091094970703 87041.5234375 9.2 294.096649169922 58689.56640625 6.2 311.13134765625 28442.384765625 3 313.788848876953 3409.77734375 0.36 320.026641845703 3267.57104492188 0.35 RECORD_TITLE: MZ:313.1752 | RT:70.5 | grpid:397 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 313.175231933594 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 XCMS groupid (grpid): 397 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:313.1753 | RT:70.6 | grpid:397 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 397 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.525428771973 4244.95068359375 26.63 119.048828125 4152.005859375 26.04 123.043998718262 4032.08984375 25.29 124.907073974609 4038.091796875 25.33 130.359146118164 3944.45581054688 24.74 136.075454711914 9064.216796875 56.86 150.716735839844 4027.36254882812 25.26 165.054809570312 15942.01171875 100 285.324310302734 4988.541015625 31.29 313.157501220703 6084.83349609375 38.17 329.386474609375 3902.72241210938 24.48 RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 100.000617980957 2764.93823242188 1.39 101.071342468262 52776.33203125 26.46 110.060340881348 24591.759765625 12.33 116.03458404541 7157.07080078125 3.59 118.086532592773 152523.0625 76.46 125.355590820312 2952.05908203125 1.48 127.08674621582 14919.6650390625 7.48 129.065933227539 16939.873046875 8.49 129.10237121582 7230.80224609375 3.62 129.56950378418 3229.58862304688 1.62 131.117965698242 30788.45703125 15.43 133.050811767578 7192.8984375 3.61 133.060806274414 179811.671875 90.14 138.091247558594 16915.5078125 8.48 143.117614746094 6017.39697265625 3.02 154.09748840332 199481.4375 100 154.110397338867 6653.892578125 3.34 155.015762329102 4930.830078125 2.47 155.081466674805 134560.96875 67.46 155.117370605469 11757.0791015625 5.89 157.133438110352 94024.890625 47.13 172.10791015625 36266.9609375 18.18 182.092483520508 98820.796875 49.54 182.128387451172 56813.08203125 28.48 183.076568603516 32172.50390625 16.13 183.112655639648 61549.1640625 30.85 185.128265380859 24880.546875 12.47 186.087173461914 34429.53125 17.26 187.071228027344 90435.7109375 45.34 189.123641967773 17734.556640625 8.89 200.103057861328 19847.759765625 9.95 200.138961791992 14177.5244140625 7.11 204.097778320312 75055.6953125 37.63 208.096878051758 5119.6318359375 2.57 210.124572753906 14695.6591796875 7.37 225.123199462891 4797.7587890625 2.41 245.35807800293 3679.95971679688 1.84 299.171508789062 68947.8515625 34.56 RECORD_TITLE: MZ:317.1816 | RT:69.2 | grpid:407 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 317.181579589844 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 XCMS groupid (grpid): 407 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 111.924682617188 2987.87060546875 3.08 113.071136474609 3521.54345703125 3.63 113.107749938965 4745.8115234375 4.89 124.039489746094 95420.796875 98.42 124.0751953125 5830.203125 6.01 129.101776123047 3119.015625 3.22 131.11848449707 4818.95849609375 4.97 138.091110229492 6620.54248046875 6.83 141.065505981445 5540.62353515625 5.71 141.102127075195 18097.263671875 18.67 141.112274169922 3000.49243164062 3.09 143.118316650391 3364.10595703125 3.47 145.060546875 39804.20703125 41.05 155.11799621582 6513.82421875 6.72 155.152099609375 3026.45239257812 3.12 158.092193603516 6244.7109375 6.44 169.060424804688 5067.861328125 5.23 170.044631958008 96956.9140625 100 178.415512084961 2798.56494140625 2.89 183.112548828125 38242.24609375 39.44 186.087158203125 13992.484375 14.43 187.071395874023 86284.703125 88.99 196.948913574219 2996.55834960938 3.09 200.139266967773 18511.640625 19.09 201.124221801758 4613.8994140625 4.76 204.09782409668 78093.296875 80.54 211.107757568359 18789.5859375 19.38 228.134841918945 26519.537109375 27.35 255.133773803711 6747.7666015625 6.96 272.159423828125 10641.6845703125 10.98 317.116455078125 4209.64306640625 4.34 RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 101.071365356445 281855.375 20.7 101.206703186035 3570.3681640625 0.26 102.055252075195 27374.044921875 2.01 108.080657958984 4892.19140625 0.36 110.096794128418 54158.46875 3.98 110.366577148438 3414.05200195312 0.25 112.076057434082 25181.931640625 1.85 112.1123046875 27374.921875 2.01 120.065795898438 58136.41796875 4.27 122.827262878418 3484.9326171875 0.26 128.107086181641 210197.671875 15.44 129.102355957031 82072.0234375 6.03 130.049896240234 16937.451171875 1.24 138.091171264648 7357.27392578125 0.54 142.122650146484 7350.7763671875 0.54 155.117385864258 29359.177734375 2.16 157.097015380859 3848.41821289062 0.28 173.128433227539 1361521.5 100 185.092910766602 3295.83618164062 0.24 187.14387512207 13825.490234375 1.02 189.085006713867 4207.75341796875 0.31 196.677001953125 3836.27905273438 0.28 201.123336791992 135561.265625 9.96 201.141998291016 4870.205078125 0.36 207.098205566406 13862.3974609375 1.02 219.133499145508 21399.53125 1.57 221.113983154297 5093.689453125 0.37 241.118682861328 6213.60546875 0.46 259.129089355469 6648.86767578125 0.49 302.170257568359 15380.2099609375 1.13 RECORD_TITLE: MZ:320.181 | RT:62.9 | grpid:415 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 320.181030273438 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 XCMS groupid (grpid): 415 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 101.071380615234 2992.677734375 1.5 110.071418762207 3555.12036132812 1.78 112.075950622559 47222.296875 23.68 113.071319580078 5805.10498046875 2.91 118.08650970459 23935.267578125 12 130.086380004883 199416.578125 100 140.070541381836 5268.96630859375 2.64 141.065765380859 4294.599609375 2.15 144.101974487305 3663.02099609375 1.84 145.727447509766 2849.14697265625 1.43 155.1181640625 6593.67626953125 3.31 155.306137084961 2754.38598632812 1.38 156.077651977539 3957.36669921875 1.98 157.097442626953 49847.84375 25 159.076278686523 6903.923828125 3.46 165.269470214844 2941.64770507812 1.48 173.128311157227 19430.81640625 9.74 175.107727050781 91529.421875 45.9 183.112777709961 4876.37744140625 2.45 185.092224121094 16714.18359375 8.38 201.123519897461 11626.5556640625 5.83 203.102630615234 43762.265625 21.95 206.069625854492 3313.53002929688 1.66 212.083724975586 2866.78637695312 1.44 219.133590698242 34031.0390625 17.07 224.081085205078 4853.96435546875 2.43 229.116897583008 2883.51318359375 1.45 237.601058959961 2892.41748046875 1.45 258.146148681641 25527.23828125 12.8 263.309234619141 3296.20361328125 1.65 304.179077148438 2929.642578125 1.47 307.448608398438 2918.53735351562 1.46 320.157135009766 5962.02001953125 2.99 343.174377441406 4363.37353515625 2.19 RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 320.181121826172 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 415 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 101.071395874023 307345.34375 20 102.055290222168 22224.041015625 1.45 108.081634521484 10953.9453125 0.71 110.096832275391 50952.4140625 3.32 112.07592010498 23934.275390625 1.56 112.112701416016 25964.544921875 1.69 112.67554473877 3376.37451171875 0.22 120.065811157227 55594.7109375 3.62 128.10710144043 230023.0625 14.97 128.354934692383 3170.56494140625 0.21 129.102340698242 105016.234375 6.83 130.049789428711 14120.724609375 0.92 138.090942382812 13147.5576171875 0.86 142.122909545898 6801.337890625 0.44 146.079727172852 3270.75537109375 0.21 155.118057250977 32112.998046875 2.09 156.100448608398 3721.38208007812 0.24 157.096954345703 3435.56567382812 0.22 173.128479003906 1536714.625 100 185.091918945312 4123.60888671875 0.27 185.871612548828 3396.39013671875 0.22 187.072006225586 5646.04931640625 0.37 187.14453125 13237.7275390625 0.86 201.123306274414 163868.921875 10.66 206.911346435547 3781.48364257812 0.25 207.097763061523 12926.41796875 0.84 219.133941650391 16841.45703125 1.1 259.127563476562 6199.59521484375 0.4 265.652374267578 3211.76806640625 0.21 276.698638916016 3204.525390625 0.21 279.226867675781 3227.61767578125 0.21 302.171600341797 14686.783203125 0.96 RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 320.181060791016 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168 XCMS groupid (grpid): 415 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 100.63224029541 2963.869140625 1.38 101.071441650391 4505.61083984375 2.09 110.07160949707 5812.294921875 2.7 112.076026916504 43871.58984375 20.38 113.071075439453 3899.54760742188 1.81 118.086494445801 18225.576171875 8.47 130.050338745117 4319.12646484375 2.01 130.086288452148 215253.265625 100 131.081161499023 3706.05786132812 1.72 136.075912475586 3415.15625 1.59 141.066040039062 5142.6689453125 2.39 144.102233886719 3282.51245117188 1.52 155.116928100586 3101.03540039062 1.44 156.076416015625 4794.39697265625 2.23 157.097061157227 46115.6640625 21.42 159.07682800293 12444.0556640625 5.78 169.59992980957 2906.36572265625 1.35 171.077926635742 3279.56762695312 1.52 173.128280639648 27942.880859375 12.98 175.107559204102 105894.828125 49.2 183.112289428711 5501.28271484375 2.56 185.092300415039 11217.31640625 5.21 185.542449951172 2855.73461914062 1.33 201.123809814453 16164.91015625 7.51 203.103271484375 37406.94921875 17.38 219.134399414062 39073.5 18.15 224.080871582031 4288.7607421875 1.99 258.145782470703 27850.513671875 12.94 291.824340820312 2872.27758789062 1.33 342.055236816406 3642.53344726562 1.69 RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 XCMS groupid (grpid): 423 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:323.0384 | RT:84.4 | grpid:423 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 423 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 128.50553894043 3386.35693359375 25.58 153.065856933594 2935.0458984375 22.17 179.621505737305 2628.43286132812 19.86 190.996322631836 6637.37841796875 50.14 256.982543945312 3841.45336914062 29.02 323.039276123047 13236.58203125 100 344.520050048828 3327.75537109375 25.14 RECORD_TITLE: MZ:323.0383 | RT:84.4 | grpid:423 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 323.038269042969 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529 XCMS groupid (grpid): 423 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 106.13370513916 3051.279296875 57.74 137.635299682617 2781.98217773438 52.65 144.017776489258 2624.34545898438 49.66 174.750671386719 2664.54467773438 50.42 211.282440185547 2709.78198242188 51.28 212.091339111328 2775.75756835938 52.53 222.567947387695 2769.4775390625 52.41 305.012542724609 5284.28857421875 100 348.558624267578 3066.99365234375 58.04 RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 XCMS groupid (grpid): 429 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 110.071594238281 18136.025390625 100 111.771446228027 2785.8037109375 15.36 117.990272521973 2784.25244140625 15.35 156.076690673828 14272.5439453125 78.7 165.825180053711 2898.11499023438 15.98 202.852157592773 3820.03295898438 21.06 255.132080078125 4374.06005859375 24.12 309.125244140625 6484.82861328125 35.76 RECORD_TITLE: MZ:332.1812 | RT:65.9 | grpid:443 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181243896484 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 100.559684753418 3718.64868164062 2.77 102.05542755127 26123.17578125 19.49 116.071006774902 13162.55859375 9.82 120.065765380859 12087.9765625 9.02 130.049896240234 28237.330078125 21.07 148.060409545898 99050.71875 73.9 157.133590698242 88280.25 65.86 171.149139404297 134042.515625 100 185.0927734375 6317.00146484375 4.71 185.128753662109 28217.166015625 21.05 199.144180297852 18616.892578125 13.89 201.087066650391 3843.51318359375 2.87 203.150253295898 18795.044921875 14.02 215.818923950195 3423.68896484375 2.55 219.097274780273 66659.25 49.73 233.113525390625 19939.693359375 14.88 316.752319335938 3677.53686523438 2.74 332.191650390625 6762.85791015625 5.05 RECORD_TITLE: MZ:332.1811 | RT:65.9 | grpid:443 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181060791016 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 102.05541229248 52506.98828125 44.84 109.076324462891 6153.2685546875 5.26 136.087371826172 3486.95043945312 2.98 148.061279296875 4741.111328125 4.05 155.081741333008 19205.33984375 16.4 157.1337890625 15019.685546875 12.83 169.058395385742 5759.0107421875 4.92 183.07649230957 3817.49682617188 3.26 201.0869140625 117091.9296875 100 201.104263305664 6399.53955078125 5.47 204.113250732422 3334.80444335938 2.85 215.138977050781 87088.8203125 74.38 219.097640991211 11436.181640625 9.77 243.134414672852 26365.50390625 22.52 318.824340820312 3342.03344726562 2.85 RECORD_TITLE: MZ:332.181 | RT:65.9 | grpid:443 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181030273438 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 XCMS groupid (grpid): 443 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.055519104004 6797.51953125 6.65 102.420440673828 2608.35546875 2.55 109.076461791992 2799.908203125 2.74 118.086524963379 44938 43.93 127.08683013916 16526.87890625 16.16 129.065704345703 13359.6865234375 13.06 142.086181640625 12904.6171875 12.62 143.117889404297 4039.60693359375 3.95 148.836090087891 2871.474609375 2.81 152.070220947266 19868.1640625 19.42 169.097213745117 55278.6171875 54.04 173.092239379883 6543.8251953125 6.4 187.10758972168 102290.8046875 100 194.981781005859 3355.03881835938 3.28 197.128479003906 28704.4921875 28.06 198.076065063477 21773.828125 21.29 215.102691650391 51711.16015625 50.55 215.137771606445 21268.103515625 20.79 233.112884521484 66269.2890625 64.79 259.901397705078 3126.96142578125 3.06 265.669219970703 3109.36840820312 3.04 RECORD_TITLE: MZ:332.1002 | RT:127.7 | grpid:443 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.100189208984 AC$CHROMATOGRAPHY: RETENTION_TIME 127.720194 XCMS groupid (grpid): 443 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 124.921501159668 2787.30419921875 82.57 130.83171081543 2762.00854492188 81.83 136.59423828125 2854.00708007812 84.55 145.657409667969 2890.59912109375 85.63 215.693115234375 3375.4921875 100 RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648 XCMS groupid (grpid): 443 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 102.055389404297 43917.640625 27.43 116.071266174316 3441.60864257812 2.15 120.066108703613 6721.34130859375 4.2 130.049896240234 44563.1484375 27.84 140.071151733398 4148.013671875 2.59 140.829498291016 3129.73681640625 1.96 148.060455322266 145551.5625 90.92 157.133605957031 146843.640625 91.73 157.146484375 5521.52978515625 3.45 171.14924621582 160079.421875 100 184.060195922852 4940.064453125 3.09 185.09196472168 5715.46435546875 3.57 185.128387451172 36109.0546875 22.56 199.144058227539 17213.208984375 10.75 201.087432861328 12005.2353515625 7.5 203.150924682617 6211.09521484375 3.88 219.097793579102 77444.078125 48.38 227.102386474609 3936.34204101562 2.46 233.113830566406 20265.533203125 12.66 298.115844726562 3825.31762695312 2.39 332.199829101562 3429.04418945312 2.14 RECORD_TITLE: MZ:332.1811 | RT:66.1 | grpid:443 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.181121826172 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648 XCMS groupid (grpid): 443 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 102.055480957031 11927.3154296875 9.12 105.358688354492 2841.67114257812 2.17 109.076042175293 3352.17016601562 2.56 109.422027587891 2987.10595703125 2.28 118.086517333984 51992.14453125 39.76 124.075668334961 4488.03173828125 3.43 127.086639404297 20077.3359375 15.35 129.066329956055 18427.6796875 14.09 130.049621582031 3793.5986328125 2.9 135.495620727539 3620.70703125 2.77 142.086608886719 12002.59765625 9.18 143.117889404297 12222.8271484375 9.35 152.070755004883 19160.861328125 14.65 155.081619262695 3889.33154296875 2.97 157.133712768555 5972.533203125 4.57 169.097152709961 60246.09765625 46.08 173.091720581055 13068.966796875 9.99 174.117126464844 3465.36962890625 2.65 187.107635498047 130756.265625 100 197.128967285156 38092.42578125 29.13 198.07633972168 20238.03515625 15.48 211.571395874023 3015.64916992188 2.31 215.10237121582 65438.9921875 50.05 215.138122558594 29687.029296875 22.7 233.113311767578 68994.71875 52.77 316.371520996094 3379.04663085938 2.58 347.046173095703 3459.23193359375 2.65 RECORD_TITLE: MZ:332.1003 | RT:128 | grpid:443 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 332.100311279297 AC$CHROMATOGRAPHY: RETENTION_TIME 127.98057 XCMS groupid (grpid): 443 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 107.337799072266 3200.95288085938 100 121.272087097168 2818.72631835938 88.06 140.474029541016 2970.421875 92.8 180.650238037109 3080.52490234375 96.24 262.043762207031 2794.6884765625 87.31 353.14501953125 3135.12060546875 97.94 RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 102.055374145508 34924.125 6.12 115.054656982422 6235.50390625 1.09 117.057525634766 7535.74072265625 1.32 117.070014953613 3981.421875 0.7 118.06526184082 3313.49340820312 0.58 130.050109863281 5298.71533203125 0.93 130.065170288086 154406.5 27.04 132.08088684082 241756.265625 42.34 132.654556274414 3404.462890625 0.6 142.065338134766 21583.1640625 3.78 144.080795288086 226135.8125 39.61 146.03205871582 3363.439453125 0.59 148.061050415039 5300.45068359375 0.93 159.091644287109 570973.625 100 160.075546264648 34526.1875 6.05 170.059982299805 211147.203125 36.98 172.07551574707 4901.2236328125 0.86 182.887130737305 3075.35620117188 0.54 185.055389404297 3717.88793945312 0.65 187.143936157227 3376.67846679688 0.59 188.070907592773 6617.0166015625 1.16 194.829803466797 3063.95654296875 0.54 200.221343994141 3180.76538085938 0.56 271.107147216797 3924.17333984375 0.69 290.107299804688 6318.23876953125 1.11 292.225799560547 2910.02954101562 0.51 299.102294921875 15727.2548828125 2.75 317.113159179688 89027.9609375 15.59 326.211242675781 3113.96240234375 0.55 347.064605712891 3606.46557617188 0.63 RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 334.139251708984 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 XCMS groupid (grpid): 450 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 105.638916015625 2670.29809570312 18.95 130.162689208984 3056.7685546875 21.69 132.071838378906 3012.13842773438 21.38 132.081344604492 6932.2431640625 49.2 144.081237792969 3206.34838867188 22.76 159.091720581055 14090.1435546875 100 160.095016479492 10559.4853515625 74.94 161.097595214844 4805.8994140625 34.11 170.158843994141 3004.7626953125 21.33 237.655975341797 2828.33325195312 20.07 278.594848632812 3003.77319335938 21.32 319.119873046875 3982.1943359375 28.26 341.972106933594 3192.58032226562 22.66 RECORD_TITLE: MZ:334.1393 | RT:121.8 | grpid:450 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 334.139343261719 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 450 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.039459228516 3126.5771484375 0.87 102.05541229248 22925.572265625 6.37 115.054595947266 4878.6552734375 1.36 117.05744934082 4621.91650390625 1.28 130.050003051758 4437.884765625 1.23 130.065124511719 96286.6640625 26.76 132.080841064453 156089.21875 43.37 142.065338134766 25176.822265625 7 142.121871948242 2997.10668945312 0.83 144.08073425293 147070.765625 40.87 156.029846191406 3091.78295898438 0.86 159.091674804688 359873.875 100 160.075439453125 19693.373046875 5.47 170.059936523438 126897.40625 35.26 175.081741333008 3287.94970703125 0.91 185.056060791016 4413.828125 1.23 187.143753051758 3404.30590820312 0.95 188.07096862793 4698.71533203125 1.31 211.62971496582 2979.23071289062 0.83 243.971221923828 3058.2705078125 0.85 267.561004638672 3180.29345703125 0.88 275.105682373047 4434.3291015625 1.23 290.108581542969 7415.12744140625 2.06 299.102355957031 15771.7763671875 4.38 317.112731933594 53765.765625 14.94 RECORD_TITLE: MZ:334.1392 | RT:121.8 | grpid:450 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 334.139221191406 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 XCMS groupid (grpid): 450 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 130.064987182617 3957.09008789062 23.93 132.081146240234 5052.8193359375 30.56 134.146469116211 3342.78857421875 20.22 144.081100463867 6675.05908203125 40.37 159.091766357422 16535.984375 100 160.094833374023 12418.2783203125 75.1 170.059799194336 3234.10571289062 19.56 171.062759399414 3257.57153320312 19.7 237.822662353516 3933.26025390625 23.79 331.68310546875 3073.66259765625 18.59 RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 XCMS groupid (grpid): 451 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 109.028854370117 77211.3671875 100 112.417579650879 2861.51879882812 3.71 116.994819641113 14928.2919921875 19.33 120.833572387695 2670.53662109375 3.46 124.93717956543 4491.90380859375 5.82 127.038955688477 18605.169921875 24.1 140.010711669922 17025.10546875 22.05 142.948211669922 6705.46044921875 8.68 145.049789428711 6557.4921875 8.49 162.45671081543 3080.2978515625 3.99 163.060287475586 22311.455078125 28.9 164.930374145508 42782.25390625 55.41 173.020812988281 63736.734375 82.55 178.944793701172 22036.150390625 28.54 215.009567260742 14709.431640625 19.05 218.967132568359 51529.28515625 66.74 236.957992553711 29484.544921875 38.19 244.980163574219 4468.62158203125 5.79 261.036590576172 47865.4765625 61.99 273.154998779297 3246.16064453125 4.2 276.924835205078 5296.65771484375 6.86 316.950531005859 7445.36279296875 9.64 335.071899414062 3603.01391601562 4.67 RECORD_TITLE: MZ:347.192 | RT:78 | grpid:479 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071395874023 36722.35546875 38.71 102.055473327637 12178.884765625 12.84 104.107437133789 3611.51147460938 3.81 106.050285339355 66337.3125 69.93 116.034309387207 5426.02001953125 5.72 117.102752685547 27565.560546875 29.06 120.065902709961 29009.529296875 30.58 126.055541992188 13872.5205078125 14.62 129.066314697266 6067.94677734375 6.4 129.102447509766 14015.0029296875 14.77 130.050277709961 6952.18408203125 7.33 131.118026733398 88652.1171875 93.45 131.743316650391 3037.6884765625 3.2 138.055160522461 25798.439453125 27.19 138.091445922852 6596.6171875 6.95 147.075805664062 5174.88916015625 5.45 166.086776733398 19900.91015625 20.98 173.128143310547 3893.62866210938 4.1 182.128631591797 30412.494140625 32.06 183.113128662109 33628.2265625 35.45 183.127197265625 4881.974609375 5.15 194.08171081543 3527.17700195312 3.72 197.129364013672 3868.83959960938 4.08 198.087432861328 3675.75659179688 3.87 199.071380615234 18248.08203125 19.24 200.139343261719 6621.89208984375 6.98 208.097366333008 19597.248046875 20.66 210.124145507812 4820.18994140625 5.08 211.107498168945 7448.48388671875 7.85 213.084991455078 5254.2373046875 5.54 216.097595214844 94867.9609375 100 217.081848144531 54060.87109375 56.99 225.123306274414 20626.63671875 21.74 228.134155273438 7546.26806640625 7.95 230.114303588867 20103.36328125 21.19 231.097717285156 5764.61865234375 6.08 234.108108520508 13473.4130859375 14.2 242.150268554688 25836.65625 27.23 273.754791259766 3415.47680664062 3.6 329.180480957031 4035.25463867188 4.25 347.135772705078 4032.771484375 4.25 RECORD_TITLE: MZ:347.1921 | RT:78 | grpid:479 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.192077636719 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 101.071617126465 5398.6298828125 0.58 103.723625183105 3265.326171875 0.35 111.991218566895 2874.86499023438 0.31 113.259422302246 3109.1875 0.33 118.086029052734 11762.2548828125 1.26 119.081771850586 53567.3359375 5.73 129.102493286133 6082.703125 0.65 130.050003051758 17961.625 1.92 131.117706298828 5159.43408203125 0.55 133.060852050781 20302.984375 2.17 136.06184387207 934707.875 100 137.046966552734 4568.6171875 0.49 140.070251464844 5176.26806640625 0.55 142.1220703125 7424.966796875 0.79 147.076477050781 32539.701171875 3.48 167.910797119141 3329.25659179688 0.36 183.113388061523 4327.50830078125 0.46 184.108337402344 3478.05834960938 0.37 187.144195556641 13290.1728515625 1.42 195.076766967773 7138.642578125 0.76 199.071472167969 6982.3671875 0.75 202.115982055664 3711.18725585938 0.4 212.10383605957 5277.38427734375 0.56 216.096878051758 4186.36376953125 0.45 217.082321166992 12990.05078125 1.39 228.134292602539 7821.84130859375 0.84 229.116607666016 4174.86865234375 0.45 230.113189697266 12964.26171875 1.39 234.108322143555 22444.685546875 2.4 269.112457275391 13442.9560546875 1.44 348.072723388672 3934.16088867188 0.42 358.842193603516 3603.02954101562 0.39 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.19189453125 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 101.071342468262 67131.6328125 17.67 102.055252075195 18796.11328125 4.95 106.050277709961 218794.21875 57.58 107.104606628418 3064.73291015625 0.81 111.055686950684 5306.08056640625 1.4 112.039695739746 5410.03271484375 1.42 113.071922302246 4417.6298828125 1.16 113.107406616211 7651.3349609375 2.01 114.091529846191 5093.830078125 1.34 119.027992248535 6032.75927734375 1.59 120.065956115723 40173.86328125 10.57 124.075370788574 4468.697265625 1.18 128.082244873047 4350.3779296875 1.14 129.065994262695 243434.0625 64.07 130.049896240234 130006.5703125 34.22 133.060409545898 5034.31005859375 1.32 136.039566040039 28325.84765625 7.46 136.061645507812 90744.3984375 23.88 138.091384887695 21720.21875 5.72 141.066055297852 5526.537109375 1.45 141.102294921875 26923.265625 7.09 151.798751831055 3289.8720703125 0.87 152.106582641602 33480.94140625 8.81 154.049896240234 29585.576171875 7.79 155.11784362793 6869.15380859375 1.81 157.060882568359 18561.748046875 4.89 159.015686035156 4429.44482421875 1.17 169.133438110352 55480.6015625 14.6 169.832992553711 3083.3857421875 0.81 171.075607299805 24928.0234375 6.56 175.071258544922 15648 4.12 182.044784545898 8141.91845703125 2.14 183.112915039062 74347.671875 19.57 194.226165771484 4062.87719726562 1.07 196.144393920898 379956.46875 100 197.128433227539 314344.34375 82.73 199.071014404297 33875.81640625 8.92 200.05534362793 33817.63671875 8.9 200.139053344727 27133.689453125 7.14 201.124450683594 5969.89599609375 1.57 211.107559204102 38467.1484375 10.12 214.154907226562 130225.1640625 34.27 216.097686767578 139561.578125 36.73 217.081802368164 187585.0625 49.37 218.983703613281 3276.4619140625 0.86 224.139099121094 70138.0625 18.46 225.123611450195 23002.673828125 6.05 228.134658813477 36220.44140625 9.53 234.108627319336 62702.76171875 16.5 242.150985717773 8458.8427734375 2.23 243.134872436523 3988.93627929688 1.05 254.144836425781 4191.40625 1.1 294.081909179688 3502.19140625 0.92 311.171295166016 4969.04345703125 1.31 312.155426025391 13118.77734375 3.45 329.181610107422 60851.21484375 16.02 330.166595458984 7788.13623046875 2.05 337.523315429688 3762.87573242188 0.99 347.136596679688 4138.767578125 1.09 RECORD_TITLE: MZ:347.1921 | RT:78 | grpid:479 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.192138671875 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 XCMS groupid (grpid): 479 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 101.071487426758 40989.35546875 34.36 106.050384521484 64746.98046875 54.27 120.065864562988 4761.80517578125 3.99 121.520545959473 2847.18041992188 2.39 129.066116333008 60496.7890625 50.71 130.050064086914 23598.990234375 19.78 130.669448852539 3460.10278320312 2.9 133.060775756836 12427.3515625 10.42 136.061584472656 27977.552734375 23.45 142.122940063477 6189.60009765625 5.19 143.117980957031 15174.6083984375 12.72 145.9912109375 3175.48364257812 2.66 147.076156616211 4811.203125 4.03 152.107345581055 4193.61572265625 3.51 154.049835205078 4187.4208984375 3.51 157.061325073242 4259.90673828125 3.57 159.076675415039 7720.0576171875 6.47 169.133605957031 13385.06640625 11.22 171.075302124023 4705.1201171875 3.94 173.128509521484 17742.390625 14.87 183.112686157227 21386.86328125 17.93 187.144302368164 75211.1640625 63.04 196.144546508789 119310.4921875 100 196.161560058594 6113.5751953125 5.12 197.128448486328 104142.390625 87.29 199.070983886719 3278.1484375 2.75 200.05534362793 5266.3837890625 4.41 214.155090332031 32611.912109375 27.33 215.13948059082 4107.84912109375 3.44 216.098419189453 18995.390625 15.92 217.081909179688 36514.08984375 30.6 224.139236450195 13932.6943359375 11.68 225.123077392578 4146.5458984375 3.48 228.133529663086 2950.7197265625 2.47 234.108062744141 13047.580078125 10.94 291.422515869141 3581.61791992188 3 329.181762695312 16518.06640625 13.84 RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 XCMS groupid (grpid): 479 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 101.071472167969 45171.87890625 33.5 102.055595397949 6679.82958984375 4.95 105.658126831055 3707.39477539062 2.75 106.050277709961 94428.2109375 70.02 116.034446716309 5382.24560546875 3.99 117.102355957031 22969.318359375 17.03 119.081619262695 15858.53515625 11.76 120.066009521484 41722.78515625 30.94 126.055160522461 13486.7880859375 10 129.066040039062 13209.2607421875 9.8 129.102676391602 6650.53466796875 4.93 130.050033569336 6798.6640625 5.04 131.118011474609 134854.96875 100 138.055084228516 22609.16015625 16.77 138.091369628906 15092.345703125 11.19 147.077117919922 3462.21313476562 2.57 154.050765991211 5072.5625 3.76 155.117828369141 4750.36962890625 3.52 166.086135864258 24965.6328125 18.51 171.076461791992 3248.8759765625 2.41 182.128799438477 40382.1875 29.94 183.112777709961 39353.09375 29.18 195.076858520508 3728.78540039062 2.77 198.087158203125 7683.8017578125 5.7 199.071533203125 31779.052734375 23.57 200.139190673828 17975.09765625 13.33 208.096084594727 23380.4140625 17.34 210.124420166016 6294.1494140625 4.67 211.108596801758 4997.61572265625 3.71 213.086563110352 4341.16455078125 3.22 216.097839355469 120547.3359375 89.39 217.081939697266 84208.7109375 62.44 225.12385559082 34527.33984375 25.6 228.13459777832 7211.38134765625 5.35 230.114776611328 6686.7216796875 4.96 231.098007202148 4702.59814453125 3.49 234.108520507812 27310.677734375 20.25 242.149551391602 36058.55078125 26.74 329.181365966797 6031.48583984375 4.47 347.132202148438 13041.052734375 9.67 351.198883056641 3373.9384765625 2.5 RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.191955566406 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 XCMS groupid (grpid): 479 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 118.086494445801 7576.1259765625 0.8 119.082153320312 26106.646484375 2.77 130.049880981445 17185.96875 1.82 131.117950439453 5408.10400390625 0.57 133.060958862305 27915.302734375 2.96 136.061828613281 943455.25 100 140.070571899414 5643.03369140625 0.6 142.123306274414 4116.3525390625 0.44 147.076507568359 25436.30859375 2.7 174.527114868164 3235.583984375 0.34 183.112243652344 3094.64013671875 0.33 183.399597167969 3205.13110351562 0.34 187.144058227539 6450.958984375 0.68 194.788650512695 3975.75512695312 0.42 195.076263427734 5637.611328125 0.6 199.070770263672 4166.3154296875 0.44 216.098327636719 7582.521484375 0.8 217.081878662109 13866.9384765625 1.47 218.650161743164 3395.4833984375 0.36 228.134613037109 4603.17626953125 0.49 230.112823486328 12677.3818359375 1.34 234.108779907227 24262.263671875 2.57 RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 XCMS groupid (grpid): 479 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 101.071464538574 86710.421875 15.64 102.055419921875 16750.51171875 3.02 106.050262451172 326808.28125 58.94 110.024299621582 4180.4189453125 0.75 111.054672241211 4446.888671875 0.8 112.03987121582 15317.3837890625 2.76 113.071136474609 5033.79931640625 0.91 113.107872009277 7782.1552734375 1.4 119.027214050293 5185.5869140625 0.94 120.065795898438 47101.57421875 8.49 124.076080322266 8508.0908203125 1.53 124.112075805664 3781.13989257812 0.68 129.065963745117 336905.34375 60.76 130.049957275391 153014.78125 27.6 133.06120300293 4344.95849609375 0.78 136.039505004883 41360.9375 7.46 136.061737060547 77739.6875 14.02 138.090881347656 25728.29296875 4.64 141.066192626953 19321.017578125 3.48 141.10237121582 25214.966796875 4.55 152.106796264648 44305.04296875 7.99 154.049896240234 38068.2109375 6.87 155.117980957031 19165.912109375 3.46 157.060729980469 32097.42578125 5.79 169.133544921875 71929.4453125 12.97 171.075973510742 31011.087890625 5.59 173.128509521484 4554.48291015625 0.82 175.070938110352 34309.6171875 6.19 182.044403076172 6395.119140625 1.15 183.112976074219 83536.6484375 15.07 196.144378662109 554486.625 100 197.128356933594 462486.3125 83.41 199.071243286133 54419.57421875 9.81 200.055435180664 47453.04296875 8.56 200.139434814453 25883.7109375 4.67 201.124267578125 5971.03466796875 1.08 211.107833862305 49542.984375 8.93 214.154830932617 220224.4375 39.72 216.097778320312 174523.84375 31.47 217.081726074219 241583.046875 43.57 219.135192871094 7421.40869140625 1.34 224.13932800293 100327.328125 18.09 225.122940063477 34235.1484375 6.17 228.133651733398 48658.98046875 8.78 234.107971191406 83230.9140625 15.01 242.149429321289 16705.0546875 3.01 243.133178710938 7099.02587890625 1.28 311.170501708984 15094.2666015625 2.72 312.156188964844 22827.654296875 4.12 329.181121826172 67683.03125 12.21 330.1669921875 13961.8564453125 2.52 RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304 XCMS groupid (grpid): 479 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 101.07154083252 23334.921875 33.47 106.05061340332 21394.607421875 30.69 120.065376281738 4280.36767578125 6.14 129.065979003906 17099.861328125 24.53 129.102569580078 5942.06787109375 8.52 130.050064086914 69717.953125 100 133.060745239258 7111.97705078125 10.2 136.061492919922 23103.876953125 33.14 142.122909545898 4139.17333984375 5.94 143.117935180664 6136.169921875 8.8 147.076324462891 48777.5234375 69.96 152.10758972168 2652.5576171875 3.8 159.076309204102 3894.65112304688 5.59 159.117523193359 3153.248046875 4.52 169.133316040039 5803.83984375 8.32 173.128433227539 50936.1328125 73.06 183.112915039062 5503.88525390625 7.89 187.144149780273 46521.71484375 66.73 196.144607543945 42587.3203125 61.09 197.127639770508 27507.111328125 39.45 206.147750854492 3143.83666992188 4.51 214.154968261719 13876.2412109375 19.9 216.097473144531 6720.2353515625 9.64 217.081832885742 18838.884765625 27.02 329.182678222656 4375.25 6.28 346.2744140625 2887.69140625 4.14 RECORD_TITLE: MZ:352.0628 | RT:112 | grpid:488 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.062774658203 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 120.081108093262 19078.498046875 10.28 122.027221679688 185501.0625 100 130.050018310547 29379.146484375 15.84 153.066421508789 5158.45703125 2.78 177.999237060547 24312.58984375 13.11 181.060684204102 4925.0029296875 2.65 185.037384033203 21461.77734375 11.57 185.331466674805 2902.93334960938 1.56 195.025527954102 44366.39453125 23.92 199.071990966797 12222.69140625 6.59 205.992736816406 3278.5966796875 1.77 223.020202636719 26858.08203125 14.48 231.043319702148 73601.2578125 39.68 266.384307861328 3563.92919921875 1.92 289.0302734375 11603.8994140625 6.26 RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 102.055229187012 4722.8076171875 0.84 105.000785827637 15800.900390625 2.8 105.97834777832 17800.91015625 3.16 116.396644592285 3498.408203125 0.62 117.996337890625 7769.0283203125 1.38 120.080894470215 6512.705078125 1.15 122.027236938477 564074.3125 100 130.049987792969 84316.7265625 14.95 131.99382019043 11271.279296875 2 135.055648803711 4044.79541015625 0.72 136.03955078125 4179.9140625 0.74 150.202133178711 3440.91650390625 0.61 153.065719604492 18287.017578125 3.24 155.080963134766 7636.154296875 1.35 158.050842285156 3772.55004882812 0.67 159.02214050293 5027.697265625 0.89 163.052917480469 3318.49438476562 0.59 177.999053955078 89495.515625 15.87 181.061218261719 16474.798828125 2.92 185.037887573242 56057.61328125 9.94 186.023223876953 3176.9111328125 0.56 188.039093017578 6495.65380859375 1.15 188.739837646484 3252.92578125 0.58 195.025665283203 157800.6875 27.98 199.07080078125 33190.67578125 5.88 205.994338989258 18838.865234375 3.34 223.020446777344 80813.4609375 14.33 225.732055664062 3463.13916015625 0.61 231.043182373047 218621.484375 38.76 265.866455078125 3083.97045898438 0.55 268.054565429688 3065.66162109375 0.54 268.136962890625 4854.58837890625 0.86 273.255798339844 3565.61401367188 0.63 289.029968261719 27259.474609375 4.83 335.035552978516 6442.3271484375 1.14 RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.062683105469 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 488 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 105.001022338867 16878.21875 3.05 105.978256225586 14976.3896484375 2.7 117.995971679688 5842.73388671875 1.06 122.027229309082 553689.875 100 129.065689086914 2971.30639648438 0.54 130.049880981445 83805.9453125 15.14 131.994094848633 4093.56030273438 0.74 133.972747802734 3697.0498046875 0.67 135.022979736328 3230.50903320312 0.58 153.065582275391 20278.294921875 3.66 155.081420898438 21746.15625 3.93 166.086303710938 4086.62475585938 0.74 177.999130249023 88241.15625 15.94 181.060745239258 13317.8837890625 2.41 185.037841796875 59416.45703125 10.73 188.037109375 6249.49072265625 1.13 195.025650024414 155284.953125 28.05 199.071426391602 32412.115234375 5.85 205.994262695312 13034.6630859375 2.35 222.400329589844 3545.125 0.64 223.020401000977 77419.640625 13.98 231.043365478516 225713.1875 40.77 289.031616210938 22910.04296875 4.14 335.036315917969 5819.75537109375 1.05 352.064575195312 6418.50390625 1.16 RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 488 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 102.055809020996 3488.69775390625 2.01 105.001289367676 3172.0302734375 1.83 120.081344604492 5174.9794921875 2.99 122.027267456055 173240.046875 100 130.050262451172 24380.9296875 14.07 153.065902709961 5584.37451171875 3.22 155.081695556641 4715.3876953125 2.72 177.998962402344 25719.4296875 14.85 181.061157226562 4917.1591796875 2.84 185.038070678711 16913.486328125 9.76 193.171234130859 3459.65014648438 2 195.025588989258 43515.31640625 25.12 199.072082519531 12469.6591796875 7.2 205.994735717773 3282.94262695312 1.9 207.056091308594 3121.9892578125 1.8 219.052001953125 3069.0732421875 1.77 223.020645141602 27145.65625 15.67 231.043487548828 60952.73828125 35.18 239.811767578125 2879.68359375 1.66 289.031402587891 3247.91870117188 1.87 RECORD_TITLE: MZ:352.0627 | RT:113 | grpid:488 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 488 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055686950684 3123.27661132812 0.57 105.00089263916 16334.1181640625 2.96 105.97827911377 13701.4443359375 2.48 107.060569763184 3379.63403320312 0.61 110.794692993164 2930.36987304688 0.53 114.001327514648 3706.65502929688 0.67 117.996109008789 6811.37060546875 1.23 120.081069946289 21327.310546875 3.86 122.027244567871 552551.75 100 130.050048828125 92269.1328125 16.7 131.994018554688 4202.173828125 0.76 136.039596557617 4077.13916015625 0.74 139.033081054688 4967.91162109375 0.9 142.0498046875 3693.09912109375 0.67 153.066314697266 30368.203125 5.5 155.081451416016 13185.5791015625 2.39 159.022216796875 3367.44384765625 0.61 177.999038696289 79399.4765625 14.37 181.061080932617 6710.4765625 1.21 185.03791809082 60947.17578125 11.03 188.038070678711 6062.611328125 1.1 191.39208984375 3390.17407226562 0.61 195.025695800781 165717.125 29.99 199.071228027344 30928.1953125 5.6 205.993865966797 5100.11669921875 0.92 223.020721435547 73948.546875 13.38 227.845550537109 4065.17114257812 0.74 231.04328918457 206556.171875 37.38 289.031494140625 22851.3984375 4.14 335.037445068359 12120.7685546875 2.19 352.063659667969 7431.4755859375 1.34 RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 488 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 102.055854797363 3649.76806640625 0.58 105.000877380371 21843.5390625 3.46 105.978240966797 16929.64453125 2.68 114.001205444336 5401.21875 0.86 115.332595825195 2863.03198242188 0.45 117.995635986328 6680.578125 1.06 120.929710388184 3742.619140625 0.59 122.027206420898 630996.9375 100 129.065841674805 5467.37353515625 0.87 130.049880981445 89298.3984375 14.15 133.97380065918 3322.43627929688 0.53 147.075790405273 4942.33642578125 0.78 153.065643310547 21011.271484375 3.33 155.081329345703 15498.724609375 2.46 159.021469116211 4183.79833984375 0.66 166.08576965332 15743.5009765625 2.5 177.983581542969 3330.93481445312 0.53 177.998931884766 94394.7890625 14.96 181.060760498047 15360.033203125 2.43 182.955184936523 3090.01928710938 0.49 185.037857055664 70349.6328125 11.15 186.021575927734 4229.36962890625 0.67 187.98405456543 6168.15185546875 0.98 195.025466918945 167427.5 26.53 196.985687255859 3185.62890625 0.5 199.071365356445 32294.99609375 5.12 200.077560424805 3179.97290039062 0.5 205.993682861328 15178.85546875 2.41 214.438735961914 3650.29370117188 0.58 223.020294189453 87710.484375 13.9 231.043258666992 262361.84375 41.58 255.20866394043 3233.64282226562 0.51 265.029479980469 3436.65844726562 0.54 289.030517578125 27543.3359375 4.37 335.035797119141 7070.41162109375 1.12 352.061828613281 13867.8984375 2.2 RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 XCMS groupid (grpid): 513 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 100.039588928223 12111.5087890625 4.67 107.049629211426 4299.3486328125 1.66 110.023170471191 3329.40161132812 1.28 113.107704162598 4920.34716796875 1.9 116.034530639648 7970.45849609375 3.07 116.070457458496 3458.05126953125 1.33 116.985847473145 13577.693359375 5.23 119.073257446289 52893.6640625 20.38 130.049957275391 20132.3671875 7.76 133.060897827148 144405.171875 55.65 134.060043334961 17994.07421875 6.93 134.981506347656 5619.01708984375 2.17 135.068466186523 23966.64453125 9.24 138.09162902832 13969.5419921875 5.38 141.102188110352 37979.31640625 14.64 143.118011474609 7567.67626953125 2.92 147.076568603516 19166.4921875 7.39 155.117233276367 6305.6201171875 2.43 156.102005004883 36974.96875 14.25 158.013305664062 4057.98681640625 1.56 165.070190429688 5099.9306640625 1.97 171.112991333008 4143.97216796875 1.6 173.092239379883 15757.16796875 6.07 179.085739135742 7024.31640625 2.71 181.064788818359 5268.21240234375 2.03 181.101837158203 5614.2802734375 2.16 183.080139160156 12282.3447265625 4.73 183.113555908203 29961.744140625 11.55 184.096923828125 12666.150390625 4.88 187.075881958008 4133.361328125 1.59 187.142852783203 3805.51293945312 1.47 188.072265625 11006.3916015625 4.24 189.04345703125 4672.9296875 1.8 191.085342407227 22742.767578125 8.76 194.072357177734 13341.189453125 5.14 195.080490112305 19792.763671875 7.63 201.123229980469 259482.203125 100 207.079467773438 39465.890625 15.21 209.096343994141 56589.96875 21.81 210.067993164062 4406.3505859375 1.7 211.075164794922 20023.044921875 7.72 213.090377807617 18122.58984375 6.98 215.072402954102 3484.60229492188 1.34 219.079452514648 26361.6953125 10.16 221.060852050781 4412.328125 1.7 222.067459106445 3540.63134765625 1.36 223.074951171875 7758.408203125 2.99 224.080169677734 7972.9208984375 3.07 225.090362548828 25800.498046875 9.94 229.083251953125 3768.3662109375 1.45 229.118225097656 12735.6953125 4.91 230.070190429688 5364.15283203125 2.07 235.075057983398 126146.1484375 48.61 237.090667724609 160906.78125 62.01 239.069213867188 14495.7060546875 5.59 240.101486206055 4774.25439453125 1.84 241.085800170898 46825.71484375 18.05 242.118072509766 7847.2568359375 3.02 248.07975769043 6978.37646484375 2.69 248.124008178711 5452.91552734375 2.1 252.101409912109 75927.4921875 29.26 253.086029052734 26955.53515625 10.39 254.117233276367 172187.140625 66.36 256.095886230469 16094.89453125 6.2 256.129821777344 3579.3505859375 1.38 257.084869384766 6229.66748046875 2.4 263.070037841797 17579.080078125 6.77 265.084991455078 22661.712890625 8.73 269.128082275391 117529.4765625 45.29 270.111968994141 75451.5546875 29.08 271.095458984375 6631.2734375 2.56 280.097412109375 8217.4287109375 3.17 281.081176757812 37312.8984375 14.38 281.109832763672 5784.72265625 2.23 283.096374511719 65701.3984375 25.32 298.107055664062 90345.890625 34.82 299.091491699219 8044.08203125 3.1 300.122497558594 13494.9658203125 5.2 315.133636474609 233480.109375 89.98 316.117401123047 35712.87890625 13.76 319.153411865234 5623.4189453125 2.17 327.087799072266 5716.10888671875 2.2 343.513671875 4175.29833984375 1.61 344.113220214844 18831.517578125 7.26 361.139190673828 34313.515625 13.22 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 XCMS groupid (grpid): 515 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:362.1916 | RT:64.6 | grpid:515 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 362.191558837891 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414 XCMS groupid (grpid): 515 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:363.1544 | RT:69.7 | grpid:518 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 XCMS groupid (grpid): 518 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:363.1544 | RT:69.9 | grpid:518 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 363.154418945312 AC$CHROMATOGRAPHY: RETENTION_TIME 69.864534 XCMS groupid (grpid): 518 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:369.1532 | RT:118.6 | grpid:537 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 XCMS groupid (grpid): 537 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.532424926758 3462.68896484375 100 117.139762878418 3111.56518554688 89.86 141.411041259766 2775.10424804688 80.14 159.579620361328 2853.40112304688 82.4 165.934677124023 2729.99926757812 78.84 RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 100.076095581055 4223.64794921875 4.36 101.071472167969 21753.130859375 22.46 102.05534362793 50440.78515625 52.09 104.107398986816 47196.265625 48.74 110.071533203125 4443.50634765625 4.59 114.220054626465 3213.68969726562 3.32 116.03475189209 3196.67041015625 3.3 117.10285949707 6121.96826171875 6.32 118.086524963379 16217.6533203125 16.75 125.000282287598 4368.8046875 4.51 129.066009521484 18012.0546875 18.6 130.04997253418 96838.703125 100 131.118087768555 30397.408203125 31.39 133.060836791992 42877.125 44.28 134.044967651367 25365.65625 26.19 136.039611816406 6515.16064453125 6.73 138.091369628906 3963.455078125 4.09 143.117660522461 5864.55029296875 6.06 147.076461791992 83375.03125 86.1 148.060440063477 4635.51611328125 4.79 155.119430541992 3334.48291015625 3.44 164.034393310547 3762.45971679688 3.89 164.381927490234 3705.5849609375 3.83 166.0859375 4228.22705078125 4.37 181.061477661133 14544.5859375 15.02 182.04411315918 6492.74072265625 6.7 183.112747192383 29747.037109375 30.72 185.055297851562 24151.201171875 24.94 198.331970214844 3221.4560546875 3.33 199.071716308594 14453.8740234375 14.93 200.139236450195 3833.708984375 3.96 201.123031616211 18128.90625 18.72 203.066314697266 4801.16162109375 4.96 208.095642089844 3760.8115234375 3.88 211.107971191406 7991.84423828125 8.25 212.102645874023 5930.95654296875 6.12 215.139282226562 55490.32421875 57.3 226.081939697266 4692.2080078125 4.85 227.065521240234 37410.06640625 38.63 228.050659179688 14183.55078125 14.65 228.134399414062 6825.44970703125 7.05 229.118469238281 7639.3603515625 7.89 243.133636474609 7807.06982421875 8.06 244.092803955078 65509.8125 67.65 245.076950073242 60033.27734375 61.99 258.109161376953 24368.775390625 25.16 262.103668212891 46524.4375 48.04 272.436157226562 3337.22216796875 3.45 370.075561523438 3940.17626953125 4.07 375.224273681641 4388.0234375 4.53 RECORD_TITLE: MZ:375.1869 | RT:51.4 | grpid:551 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 101.071304321289 13405.0166015625 28.5 102.055389404297 19491.09765625 41.43 126.051071166992 4171.79443359375 8.87 127.086936950684 4155.50390625 8.83 129.065826416016 15192.037109375 32.3 129.102432250977 36090.9375 76.72 130.050155639648 14107.7939453125 29.99 130.086456298828 5143.40380859375 10.93 133.060531616211 3740.83520507812 7.95 133.748901367188 3103.28247070312 6.6 136.477584838867 2915.7431640625 6.2 142.086364746094 11976.8603515625 25.46 147.076400756836 14603.099609375 31.04 147.112686157227 3662.69213867188 7.79 148.060699462891 4209.46484375 8.95 157.096740722656 4075.9033203125 8.66 161.092239379883 16693.763671875 35.49 169.096786499023 3817.42358398438 8.12 183.113143920898 3643.21752929688 7.74 187.107543945312 47041.01953125 100 196.144393920898 5677.302734375 12.07 197.129669189453 5822.47900390625 12.38 201.085174560547 4060.3837890625 8.63 215.102142333984 6438.32470703125 13.69 229.118667602539 6618.83740234375 14.07 240.494720458984 3784.48266601562 8.05 262.140350341797 4663.99462890625 9.91 321.792327880859 3053.04345703125 6.49 RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186798095703 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 101.071662902832 7235.58251953125 8.78 102.055229187012 3702.70141601562 4.49 116.034523010254 3825.14379882812 4.64 129.066223144531 7568.572265625 9.18 129.102279663086 13733.3583984375 16.66 130.050003051758 82448.1328125 100 133.060943603516 20847.146484375 25.29 134.045013427734 12797.107421875 15.52 141.102508544922 14515.962890625 17.61 147.076507568359 61882.99609375 75.06 155.081802368164 3509.08325195312 4.26 156.102432250977 18153.47265625 22.02 157.133453369141 3894.947265625 4.72 183.113586425781 5449.728515625 6.61 196.144577026367 21009.4921875 25.48 197.128768920898 28767.4609375 34.89 200.139434814453 7096.67138671875 8.61 201.123565673828 49165.94921875 59.63 203.103652954102 4732.1533203125 5.74 214.155090332031 5978.4208984375 7.25 215.139877319336 6628.8154296875 8.04 217.117294311523 3826.9013671875 4.64 225.12385559082 3641.32592773438 4.42 234.206329345703 3346.74047851562 4.06 245.759918212891 3233.3134765625 3.92 297.19140625 3240.19653320312 3.93 357.176025390625 3393.13134765625 4.12 RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186767578125 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 XCMS groupid (grpid): 551 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 101.0712890625 5265.71240234375 6.76 102.055549621582 6733.99853515625 8.64 116.071098327637 3403.06518554688 4.37 129.10221862793 4393.14404296875 5.64 130.049911499023 77895.6953125 100 130.086135864258 6250.83642578125 8.02 133.060974121094 5879.931640625 7.55 138.09130859375 3444.41015625 4.42 141.102310180664 12162.4892578125 15.61 147.076370239258 52952.89453125 67.98 147.11344909668 6948.26806640625 8.92 147.126327514648 3273.52368164062 4.2 155.118515014648 5058.38232421875 6.49 156.1015625 6040.298828125 7.75 178.636856079102 3053.07153320312 3.92 183.113235473633 6492.693359375 8.34 184.096328735352 3400.216796875 4.37 187.106948852539 25908.306640625 33.26 197.12858581543 4621.884765625 5.93 200.139801025391 11779.333984375 15.12 201.123291015625 63128.55078125 81.04 215.138671875 6260.9638671875 8.04 220.134338378906 3489.81298828125 4.48 222.507934570312 3023.87622070312 3.88 260.195739746094 3417.94409179688 4.39 276.167419433594 6337.36376953125 8.14 277.587829589844 3088.16577148438 3.96 358.832824707031 4319.5302734375 5.55 375.233215332031 6744.6181640625 8.66 RECORD_TITLE: MZ:375.1871 | RT:51.6 | grpid:551 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.187103271484 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 XCMS groupid (grpid): 551 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 100.076263427734 7546.1962890625 5.66 100.76611328125 3715.6416015625 2.79 101.071418762207 15644.1923828125 11.74 102.055656433105 27232.814453125 20.44 104.107398986816 133236.9375 100 117.102561950684 18057.859375 13.55 118.086250305176 3072.15063476562 2.31 125.000221252441 13350.2626953125 10.02 129.066223144531 4145.56787109375 3.11 129.101852416992 3525.40478515625 2.65 130.049911499023 71302.4609375 53.52 131.117752075195 6242.31982421875 4.69 133.060928344727 14907.283203125 11.19 134.044799804688 3702.80419921875 2.78 138.09130859375 5410.58154296875 4.06 140.069320678711 3791.55810546875 2.85 141.918716430664 3378.80908203125 2.54 147.076293945312 55313.73828125 41.52 156.102508544922 3269.0595703125 2.45 181.061004638672 3989.51953125 2.99 183.112457275391 26210.86328125 19.67 184.073608398438 15300.357421875 11.48 185.055694580078 4168.3134765625 3.13 201.123321533203 21752.84765625 16.33 206.244659423828 3507.85083007812 2.63 207.015274047852 5268.3427734375 3.95 215.139846801758 15175.44921875 11.39 227.066329956055 12407.1875 9.31 229.117889404297 5261.74853515625 3.95 240.100814819336 3763.12744140625 2.82 244.093368530273 14348.1962890625 10.77 245.076995849609 17332.78125 13.01 258.109802246094 59167.54296875 44.41 262.103057861328 5984.1650390625 4.49 311.065277099609 3691.60766601562 2.77 375.222900390625 7451.01513671875 5.59 RECORD_TITLE: MZ:375.1869 | RT:51.6 | grpid:551 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186859130859 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 XCMS groupid (grpid): 551 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 101.071601867676 12710.5751953125 19.58 102.055297851562 26777.037109375 41.25 106.278053283691 2853.70825195312 4.4 122.972595214844 2884.09375 4.44 125.034408569336 3246.0478515625 5 125.047492980957 5959.91162109375 9.18 126.050323486328 12257.2783203125 18.88 129.066040039062 22896.1015625 35.27 129.102401733398 64916.0234375 100 130.049789428711 4824.482421875 7.43 130.086364746094 15460.0498046875 23.82 134.044662475586 5043.2861328125 7.77 137.581970214844 2854.84887695312 4.4 147.11311340332 15804.31640625 24.35 148.060287475586 3264.37744140625 5.03 183.113250732422 19118.001953125 29.45 187.108016967773 17728.015625 27.31 196.144744873047 15828.9775390625 24.38 197.128570556641 23167.3984375 35.69 201.122421264648 3693.38549804688 5.69 229.118041992188 7423.732421875 11.44 262.137420654297 9826.9990234375 15.14 291.134735107422 3265.45678710938 5.03 RECORD_TITLE: MZ:375.1869 | RT:51.6 | grpid:551 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 XCMS groupid (grpid): 551 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 101.071319580078 16489.58203125 29.07 101.288635253906 3558.95239257812 6.27 129.066070556641 6207.2783203125 10.94 129.10237121582 12822.3798828125 22.6 130.049942016602 56727.26953125 100 133.060806274414 14748.9638671875 26 134.04426574707 12203.982421875 21.51 138.091110229492 3501.79833984375 6.17 141.101913452148 14260.5947265625 25.14 147.076263427734 41811.7578125 73.71 155.117874145508 7255.27978515625 12.79 156.101623535156 6652.86572265625 11.73 157.134048461914 3638.13452148438 6.41 177.563690185547 3152.11474609375 5.56 183.113159179688 12251.822265625 21.6 196.144088745117 18498.125 32.61 197.128128051758 21672.10546875 38.2 200.139190673828 19149.88671875 33.76 201.123733520508 34482.609375 60.79 203.102203369141 14561.48046875 25.67 260.471221923828 3444.17211914062 6.07 RECORD_TITLE: MZ:375.1867 | RT:51.6 | grpid:551 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 375.186706542969 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758 XCMS groupid (grpid): 551 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 102.055549621582 13487.74609375 44.88 116.070671081543 5957.71142578125 19.83 118.882690429688 2930.4892578125 9.75 129.065536499023 2792.34545898438 9.29 130.049957275391 18392.673828125 61.21 132.102127075195 4678.94921875 15.57 133.060562133789 24282.31640625 80.81 141.102493286133 7010.25146484375 23.33 147.076858520508 6090.03662109375 20.27 148.060409545898 5299.95849609375 17.64 155.118087768555 13071.4150390625 43.5 183.113250732422 13759.0419921875 45.79 187.107757568359 30050.21484375 100 188.116851806641 3119.83715820312 10.38 197.129058837891 13456.390625 44.78 199.072799682617 3454.95458984375 11.5 200.139236450195 29500.130859375 98.17 201.123519897461 17738.3828125 59.03 215.138946533203 15552.9130859375 51.76 216.982376098633 3606.55419921875 12 244.092468261719 4297.216796875 14.3 249.166625976562 3427.99584960938 11.41 276.167205810547 18164.0859375 60.45 375.233428955078 5857.43798828125 19.49 377.149841308594 3169.154296875 10.55 RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 XCMS groupid (grpid): 596 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:394.1605 | RT:113 | grpid:596 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 394.160461425781 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 596 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 116.995132446289 136892.984375 1.66 124.999984741211 42946.36328125 0.52 136.999877929688 238328.71875 2.89 140.010681152344 93211.8828125 1.13 140.528503417969 8499.00390625 0.1 155.010330200195 8256080.5 100 173.020904541016 679665.5625 8.23 173.036026000977 18195.396484375 0.22 178.950942993164 31425.779296875 0.38 196.037170410156 44366.0078125 0.54 201.402801513672 7493.45556640625 0.09 211.03645324707 526844.25 6.38 213.640502929688 9425.62890625 0.11 216.965560913086 144223.203125 1.75 229.04704284668 521291.78125 6.31 234.9765625 620313.9375 7.51 247.057693481445 135150.9375 1.64 291.002990722656 192032.71875 2.33 309.012908935547 35465.66796875 0.43 311.400085449219 10430.2568359375 0.13 376.881713867188 8704.376953125 0.11 RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 XCMS groupid (grpid): 612 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 100.988975524902 47076.8515625 31.69 108.061096191406 3763.66381835938 2.53 109.599235534668 2997.06420898438 2.02 116.994995117188 3539.68872070312 2.38 155.010345458984 148573.859375 100 156.014068603516 18942.033203125 12.75 157.014785766602 85852.5703125 57.78 159.085784912109 3452.07983398438 2.32 169.349212646484 3243.4013671875 2.18 173.020584106445 4780.51318359375 3.22 173.584411621094 3040.2529296875 2.05 175.025650024414 7430.17431640625 5 193.485229492188 3269.10034179688 2.2 211.036483764648 4254.63330078125 2.86 231.051712036133 6051.41162109375 4.07 234.976608276367 3502.38916015625 2.36 236.98127746582 5809.45556640625 3.91 RECORD_TITLE: MZ:401.0603 | RT:34.2 | grpid:612 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953 AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918 XCMS groupid (grpid): 612 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 116.995010375977 152569.53125 1.82 123.777450561523 8107.2958984375 0.1 124.999740600586 60736.56640625 0.72 136.999847412109 264684 3.15 140.010818481445 98667.4140625 1.17 140.450241088867 8842.6044921875 0.11 155.010284423828 8400667 100 173.020843505859 720799.75 8.58 178.950073242188 34890.97265625 0.42 195.501876831055 7862.93017578125 0.09 196.036972045898 55461.46484375 0.66 211.036422729492 526707.8125 6.27 216.965789794922 140906.8125 1.68 222.872299194336 7800.2646484375 0.09 229.046951293945 499441.21875 5.95 229.070068359375 19001.33984375 0.23 234.976547241211 646214.5 7.69 247.057281494141 127103.421875 1.51 257.992340087891 16358.1513671875 0.19 291.002960205078 215600.65625 2.57 309.01318359375 13654.2666015625 0.16 364.542114257812 7702.04541015625 0.09 404.745391845703 7731.3017578125 0.09 RECORD_TITLE: MZ:401.0604 | RT:34.2 | grpid:612 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 401.060363769531 AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918 XCMS groupid (grpid): 612 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 100.988807678223 40817.30859375 25.9 101.309761047363 3056.51245117188 1.94 141.789901733398 3405.86743164062 2.16 155.010375976562 157578.765625 100 156.01383972168 16251.8291015625 10.31 157.014694213867 89120.7421875 56.56 173.020965576172 6775.59033203125 4.3 175.025650024414 12913.28515625 8.19 211.03694152832 5124.314453125 3.25 213.039443969727 4484.9384765625 2.85 229.047058105469 4443.03955078125 2.82 231.051651000977 4658.02783203125 2.96 236.980819702148 4265.56103515625 2.71 254.277374267578 4000.4482421875 2.54 373.381866455078 3680.00122070312 2.34 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 404.141937255859 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 XCMS groupid (grpid): 618 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:404.1418 | RT:126.4 | grpid:618 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198 XCMS groupid (grpid): 618 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 136.061737060547 186923.140625 67.72 137.045791625977 276035.78125 100 149.350723266602 2960.25122070312 1.07 155.559341430664 3138.55590820312 1.14 207.745498657227 2866.4462890625 1.04 305.455352783203 3670.34033203125 1.33 RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 XCMS groupid (grpid): 625 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 102.055419921875 29241.109375 5.9 104.053215026855 36839.7578125 7.44 109.02864074707 18452.52734375 3.72 111.270988464355 3561.50805664062 0.72 116.052536010742 3233.939453125 0.65 116.070777893066 13699.947265625 2.77 126.055152893066 96099.703125 19.4 127.451728820801 3604.42553710938 0.73 130.050262451172 4331.92431640625 0.87 132.102096557617 40127.29296875 8.1 138.054977416992 495429.3125 100 143.08235168457 5169.75390625 1.04 144.0654296875 110722.25 22.35 144.076126098633 5807.7001953125 1.17 159.075912475586 12614.484375 2.55 161.074722290039 4780.4208984375 0.96 163.027908325195 3617.16259765625 0.73 168.065414428711 104829.1171875 21.16 171.076583862305 7918.15283203125 1.6 173.12809753418 6250.19384765625 1.26 179.168167114258 3541.37573242188 0.71 186.075805664062 92374.96875 18.65 187.071105957031 19836.36328125 4 189.06901550293 20552.5390625 4.15 189.086181640625 6041.65234375 1.22 201.086990356445 23055.71875 4.65 270.140502929688 3485.42749023438 0.7 276.108459472656 36373.86328125 7.34 293.534423828125 3759.82836914062 0.76 302.942840576172 3783.8955078125 0.76 344.885498046875 3337.09936523438 0.67 RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 641 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 101.072120666504 3460.662109375 2.89 130.050003051758 23700.412109375 19.76 143.118316650391 6467.0634765625 5.39 147.076400756836 57435.73046875 47.89 171.114654541016 3607.89379882812 3.01 187.107620239258 12488.6435546875 10.41 212.347091674805 2953.01245117188 2.46 227.102462768555 13762.5078125 11.47 244.129257202148 119940.1875 100 291.886047363281 3740.046875 3.12 299.767974853516 4064.77465820312 3.39 RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 651 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 101.071632385254 21183.01171875 8.79 110.024345397949 4356.50732421875 1.81 115.050491333008 95092.8828125 39.44 115.058029174805 5113.0302734375 2.12 125.035163879395 3798.44970703125 1.58 128.03466796875 7057.6240234375 2.93 129.066192626953 14344.888671875 5.95 132.076797485352 241117.15625 100 136.039596557617 19952.20703125 8.27 138.091293334961 7483.42236328125 3.1 139.050628662109 14222.2255859375 5.9 139.131530761719 3395.9853515625 1.41 153.06575012207 6803.0126953125 2.82 156.076614379883 6305.38037109375 2.62 164.034301757812 8484.1953125 3.52 167.044952392578 8397.5390625 3.48 170.983276367188 3608.68090820312 1.5 181.060546875 27577.30859375 11.44 182.129257202148 23290.46875 9.66 183.112838745117 27057.6171875 11.22 183.282043457031 3755.23095703125 1.56 184.071365356445 23913.513671875 9.92 185.092208862305 13970.9443359375 5.79 198.087966918945 5590.96142578125 2.32 201.086441040039 5095.77099609375 2.11 209.055572509766 59876.9453125 24.83 211.107772827148 12975.3623046875 5.38 213.087799072266 5400.66064453125 2.24 215.114074707031 5145.68017578125 2.13 220.108795166016 14700.2373046875 6.1 221.093078613281 4728.6259765625 1.96 226.082061767578 96564.5859375 40.05 226.604354858398 3716.79638671875 1.54 237.134994506836 4390.27392578125 1.82 238.118011474609 13940.3623046875 5.78 243.108535766602 103141.328125 42.78 263.102355957031 24783.052734375 10.28 266.114227294922 19456.26953125 8.07 279.144805908203 32799.67578125 13.6 280.128326416016 29510.955078125 12.24 283.140472412109 6341.9501953125 2.63 285.156372070312 5746.60009765625 2.38 303.174591064453 3790.90161132812 1.57 304.180053710938 17383.96875 7.21 308.125305175781 15675.556640625 6.5 324.118499755859 8504.177734375 3.53 325.152770996094 6104.4619140625 2.53 342.175933837891 6313.189453125 2.62 372.336669921875 3619.55493164062 1.5 382.172210693359 4940.5458984375 2.05 RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 XCMS groupid (grpid): 661 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:422.249 | RT:77.5 | grpid:661 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 422.248962402344 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 661 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:423.1868 | RT:84.2 | grpid:664 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 XCMS groupid (grpid): 664 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 101.071411132812 46732.83203125 5.16 102.055374145508 88983.625 9.83 103.054443359375 24983.80859375 2.76 105.530052185059 3419.52978515625 0.38 110.183616638184 3628.88647460938 0.4 120.081016540527 905217.25 100 129.066268920898 31941.962890625 3.53 130.049987792969 396376.3125 43.79 131.049407958984 5914.91162109375 0.65 147.076416015625 280807.375 31.02 172.265274047852 3955.26342773438 0.44 186.091079711914 48435.109375 5.35 195.076812744141 14915.5986328125 1.65 204.101287841797 5574.19091796875 0.62 206.006805419922 3512.30712890625 0.39 213.086929321289 7143.0380859375 0.79 223.071517944336 24099.07421875 2.66 231.111724853516 4500.54296875 0.5 240.097366333008 25176.005859375 2.78 241.081497192383 67114.1484375 7.41 249.123306274414 153377.234375 16.94 258.108184814453 74684.1171875 8.25 276.116180419922 4201.1201171875 0.46 277.118377685547 22414.9140625 2.48 410.809265136719 3803.65478515625 0.42 RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 429.136749267578 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 XCMS groupid (grpid): 678 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 100.719017028809 3763.74951171875 0.58 109.076683044434 18840.978515625 2.91 110.071876525879 18479.02734375 2.85 112.021873474121 78056.578125 12.04 114.037590026855 15555.1708984375 2.4 122.071655273438 7511.3359375 1.16 126.549896240234 3256.05395507812 0.5 127.032569885254 457077.0625 70.5 128.040374755859 648347.875 100 129.048141479492 51665.93359375 7.97 136.087417602539 19430.15625 3 137.09489440918 21665.439453125 3.34 138.102462768555 31454.048828125 4.85 139.032348632812 69653.890625 10.74 140.147064208984 3347.60473632812 0.52 141.048049926758 132073.6875 20.37 145.079452514648 3976.85620117188 0.61 155.081192016602 30549.0234375 4.71 160.029907226562 30861.3671875 4.76 164.081466674805 7815.2744140625 1.21 167.027679443359 6606.12353515625 1.02 168.059814453125 8062.05712890625 1.24 169.067153930664 6428.11572265625 0.99 170.07453918457 153756.453125 23.72 182.092361450195 359509.125 55.45 184.108322143555 22293.837890625 3.44 185.037658691406 81344.8984375 12.55 208.914321899414 3762.73291015625 0.58 212.58805847168 3808.69091796875 0.59 214.064086914062 37700.02734375 5.81 215.073211669922 13744.177734375 2.12 216.080032348633 237749.8125 36.67 217.347595214844 4307.0146484375 0.66 429.138000488281 48227.66796875 7.44 RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 429.136657714844 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 XCMS groupid (grpid): 678 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 109.076507568359 22044.865234375 3.31 112.021881103516 66717.8671875 10.01 114.025039672852 16686.34765625 2.5 114.03784942627 6451.80712890625 0.97 122.071868896484 6111.48876953125 0.92 127.032615661621 440292.4375 66.09 128.040405273438 666185.875 100 129.048217773438 59429.23046875 8.92 136.077117919922 5078.5029296875 0.76 136.087295532227 17557.265625 2.64 137.094985961914 34755.11328125 5.22 138.102890014648 20192.841796875 3.03 139.032318115234 79038.703125 11.86 141.048095703125 135454.359375 20.33 155.081649780273 32676.794921875 4.91 156.059188842773 3926.3798828125 0.59 160.030471801758 23645.40234375 3.55 164.082214355469 5227.69775390625 0.78 167.027481079102 8476.669921875 1.27 169.067855834961 4015.56958007812 0.6 170.074661254883 128845.4375 19.34 182.092468261719 363728.375 54.6 184.108291625977 17903.1328125 2.69 185.037673950195 76403.6640625 11.47 200.7451171875 3717.48681640625 0.56 214.064651489258 40731.85546875 6.11 215.071594238281 30723.140625 4.61 216.080001831055 235382.03125 35.33 220.97737121582 4221.736328125 0.63 328.149810791016 4235.30517578125 0.64 429.136077880859 48445.8046875 7.27 429.189208984375 7144.87353515625 1.07 443.335296630859 3914.4736328125 0.59 RECORD_TITLE: MZ:429.1368 | RT:71.4 | grpid:678 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 429.136810302734 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808 XCMS groupid (grpid): 678 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 100.022125244141 4625.44140625 0.64 109.076416015625 19346.69921875 2.69 110.071472167969 8704.068359375 1.21 110.401245117188 3418.24340820312 0.47 112.021965026855 87844.1875 12.2 113.366981506348 3165.77563476562 0.44 114.024726867676 6157.892578125 0.86 114.037490844727 8374.06640625 1.16 122.071517944336 5513.88037109375 0.77 127.032569885254 459943.3125 63.89 128.040390014648 719854 100 129.048110961914 53584.71875 7.44 131.77490234375 3932.56909179688 0.55 136.086624145508 26817.744140625 3.73 137.094833374023 33191.3671875 4.61 138.102523803711 31406.271484375 4.36 139.032531738281 85316.6328125 11.85 140.118148803711 4881.15966796875 0.68 141.048004150391 152383.03125 21.17 155.081878662109 42803.56640625 5.95 156.059112548828 3953.724609375 0.55 160.029403686523 26025.349609375 3.62 164.081985473633 6645.40478515625 0.92 167.027862548828 4613.89794921875 0.64 170.074584960938 162332.828125 22.55 182.092346191406 357397.625 49.65 184.10823059082 20024.080078125 2.78 185.037933349609 71179.25 9.89 214.063705444336 40155.98046875 5.58 215.072799682617 20763.31640625 2.88 216.080032348633 214835.734375 29.84 429.137145996094 43531.05078125 6.05 RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808 XCMS groupid (grpid): 678 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 107.576271057129 4735.4990234375 0.59 109.07649230957 21691.41796875 2.68 110.071670532227 13312.728515625 1.65 112.021759033203 87364.3046875 10.8 114.037368774414 16917.806640625 2.09 115.541198730469 3385.00244140625 0.42 121.469749450684 3152.97924804688 0.39 122.07152557373 6929.45947265625 0.86 126.233474731445 3327.49194335938 0.41 127.032577514648 527242.625 65.2 128.040374755859 808653.5 100 129.048263549805 64529.76171875 7.98 129.066558837891 4622.013671875 0.57 136.077026367188 5215.736328125 0.64 136.086959838867 22264.021484375 2.75 137.094802856445 40026.484375 4.95 138.102523803711 30174.3828125 3.73 139.032348632812 74597.046875 9.22 140.118377685547 5621.3935546875 0.7 141.04801940918 154674.65625 19.13 142.019592285156 3923.31298828125 0.49 155.081085205078 37450.2578125 4.63 158.311553955078 3326.94677734375 0.41 160.030166625977 29954.84375 3.7 160.364395141602 3934.6845703125 0.49 164.08171081543 7851.50390625 0.97 167.027648925781 17623.96875 2.18 168.05908203125 4920.30078125 0.61 170.07453918457 172543.546875 21.34 182.092407226562 422166.375 52.21 184.107681274414 29921.416015625 3.7 185.037811279297 103199.3671875 12.76 192.237030029297 4258.80029296875 0.53 214.064086914062 41890.56640625 5.18 215.072387695312 30280.93359375 3.74 216.080032348633 273273.9375 33.79 429.138336181641 53041.6484375 6.56 429.190673828125 6378.42626953125 0.79 RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 XCMS groupid (grpid): 699 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 114.550689697266 3498.04321289062 3.12 126.055046081543 4136.9013671875 3.69 198.05632019043 3261.10668945312 2.91 211.105438232422 20831.2734375 18.6 238.933578491211 3566.369140625 3.18 308.157409667969 49625.7265625 44.32 308.725555419922 3355.22119140625 3 391.194641113281 36035.12109375 32.18 419.187896728516 22114.62890625 19.75 436.216918945312 111983.46875 100 RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 XCMS groupid (grpid): 705 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:437.26 | RT:82.9 | grpid:705 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 437.260040283203 AC$CHROMATOGRAPHY: RETENTION_TIME 82.86993 XCMS groupid (grpid): 705 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:452.1902 | RT:112.8 | grpid:739 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 XCMS groupid (grpid): 739 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:452.1902 | RT:113 | grpid:739 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072 XCMS groupid (grpid): 739 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 102.97029876709 3784.47021484375 9.16 104.049896240234 3122.90185546875 7.56 116.335182189941 3076.12817382812 7.45 116.576026916504 2942.82885742188 7.12 173.128372192383 19179.625 46.43 183.460662841797 3233.1337890625 7.83 452.1904296875 41310.8359375 100 RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 XCMS groupid (grpid): 757 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:461.2099 | RT:77.5 | grpid:757 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 XCMS groupid (grpid): 757 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:462.2188 | RT:57.7 | grpid:759 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 XCMS groupid (grpid): 759 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 102.055290222168 25408.091796875 7.69 114.073616027832 4833.80419921875 1.46 115.087074279785 4629.81689453125 1.4 116.070701599121 7154.1357421875 2.16 118.086708068848 16256.9169921875 4.92 120.065902709961 45274.0078125 13.7 127.086898803711 6351.52294921875 1.92 129.102325439453 330451.9375 100 130.050109863281 20902.541015625 6.33 139.086563110352 4282.58251953125 1.3 141.065887451172 19794.552734375 5.99 143.081634521484 4180.470703125 1.27 145.060836791992 12183.693359375 3.69 155.082183837891 6239.6240234375 1.89 155.117782592773 16064.8671875 4.86 157.097106933594 126526.3125 38.29 159.076431274414 88771.7109375 26.86 169.824691772461 3394.9814453125 1.03 173.09196472168 47060.4453125 14.24 175.107482910156 14841.31640625 4.49 183.076766967773 6105.44970703125 1.85 183.113021850586 14382.08203125 4.35 187.071426391602 43003.76171875 13.01 187.107849121094 41273.53125 12.49 191.102890014648 6334.61572265625 1.92 215.102142333984 27825.716796875 8.42 252.097564697266 4154.2255859375 1.26 262.139984130859 4305.97509765625 1.3 270.107604980469 18771.7109375 5.68 272.124145507812 107939.2109375 32.66 274.102722167969 5811.99951171875 1.76 288.119079589844 46286.41015625 14.01 359.028900146484 14643.9267578125 4.43 RECORD_TITLE: MZ:476.1868 | RT:81.2 | grpid:787 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 476.186828613281 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 787 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 476.186981201172 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 787 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055328369141 20673.876953125 11.67 116.070785522461 22201.716796875 12.53 126.055053710938 32399.587890625 18.28 127.058502197266 7502.18603515625 4.23 130.050018310547 7830.02587890625 4.42 138.055023193359 177192.3125 100 139.058303833008 75495.484375 42.61 144.065582275391 48090.71875 27.14 145.068878173828 14527.271484375 8.2 148.060287475586 50748.44140625 28.64 149.064025878906 19258.330078125 10.87 168.065933227539 29146.37890625 16.45 169.068939208984 18230.23046875 10.29 186.076019287109 17442.25 9.84 187.079437255859 19129.1875 10.8 199.405822753906 3979.18115234375 2.25 241.122634887695 3873.60595703125 2.19 259.666381835938 4058.85961914062 2.29 267.132629394531 3835.806640625 2.16 276.075805664062 5290.05908203125 2.99 301.139099121094 8046.48291015625 4.54 302.141845703125 19948.310546875 11.26 RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 787 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 102.055328369141 22602.8671875 8.37 103.568260192871 3338.787109375 1.24 109.02855682373 5442.65234375 2.02 116.07088470459 19897.814453125 7.37 117.074157714844 4382.4052734375 1.62 126.055374145508 51406.1171875 19.04 127.058456420898 22398.7109375 8.3 130.050048828125 22067.697265625 8.17 138.054916381836 269978.96875 100 139.058486938477 126771.1875 46.96 144.065582275391 61227.703125 22.68 145.069046020508 33886.6875 12.55 148.060440063477 91076.7421875 33.73 149.064071655273 26683.80078125 9.88 168.065292358398 40215.578125 14.9 169.069198608398 34653.2890625 12.84 186.076416015625 39170.015625 14.51 187.079940795898 24879.5 9.22 301.139862060547 19206.294921875 7.11 302.141815185547 33403.7578125 12.37 360.640808105469 4196.35400390625 1.55 480.125091552734 3905.12133789062 1.45 RECORD_TITLE: MZ:487.1776 | RT:66.7 | grpid:812 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 487.177612304688 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 XCMS groupid (grpid): 812 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:487.1779 | RT:66.9 | grpid:812 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908 XCMS groupid (grpid): 812 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 112.050857543945 12582074 100 244.092895507812 124155.421875 0.99 294.906677246094 6473.75732421875 0.05 RECORD_TITLE: MZ:494.1976 | RT:49.9 | grpid:830 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 XCMS groupid (grpid): 830 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:494.1976 | RT:50.1 | grpid:830 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946 XCMS groupid (grpid): 830 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:498.1687 | RT:81.2 | grpid:840 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 498.168731689453 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 XCMS groupid (grpid): 840 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:498.1689 | RT:81.3 | grpid:840 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 840 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 106.049766540527 6611.89404296875 0.52 110.071022033691 19734.185546875 1.56 113.020729064941 9306.251953125 0.74 136.075790405273 30731.45703125 2.43 138.054565429688 21605.92578125 1.71 167.347625732422 4180.2548828125 0.33 180.837631225586 3948.50952148438 0.31 184.057907104492 8015.86474609375 0.63 208.058547973633 55579.5703125 4.39 226.046966552734 7511.52294921875 0.59 226.068435668945 155661.140625 12.3 236.14729309082 4748.50634765625 0.38 279.094757080078 26303.89453125 2.08 298.089416503906 625621.25 49.43 323.121215820312 485592.5 38.36 351.116119384766 216191.140625 17.08 368.143646240234 8117.44580078125 0.64 369.126617431641 931572.6875 73.6 452.164489746094 61435.125 4.85 480.157287597656 16194.7509765625 1.28 498.169281005859 1265792.25 100 RECORD_TITLE: MZ:498.1697 | RT:81.3 | grpid:840 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 498.169708251953 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292 XCMS groupid (grpid): 840 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 101.778099060059 3795.03295898438 25.33 109.610725402832 3484.1552734375 23.26 159.81298828125 3442.19995117188 22.98 188.469665527344 3955.94091796875 26.41 195.686859130859 3936.31909179688 26.27 200.988327026367 3759.4541015625 25.09 244.78190612793 4454.5654296875 29.73 276.721008300781 3612.77392578125 24.12 296.157531738281 4649.9521484375 31.04 308.5830078125 4018.92358398438 26.83 311.841857910156 3540.38208007812 23.63 369.124267578125 5257.81591796875 35.1 498.169372558594 14981.3701171875 100 RECORD_TITLE: MZ:499.2504 | RT:129.3 | grpid:843 | file:1 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 XCMS groupid (grpid): 843 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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:499.2504 | RT:129.5 | grpid:843 | file:2 | adduct:NA MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558 XCMS groupid (grpid): 843 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' 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