Mercurial > repos > computational-metabolomics > mspurity_frag4feature
diff test-data/createMSP_output_scans_all.msp @ 0:ab65999a5430 draft
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
| author | computational-metabolomics |
|---|---|
| date | Wed, 27 Nov 2019 14:23:10 -0500 |
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| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/createMSP_output_scans_all.msp Wed Nov 27 14:23:10 2019 -0500 @@ -0,0 +1,8190 @@ +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 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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 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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 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+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 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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 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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 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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 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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 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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 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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 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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 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+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 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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 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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 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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 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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 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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$PEAK: m/z int. rel.int. +102.877166748047 11391.2080078125 0.29 +103.039733886719 70818.046875 1.77 +108.379875183105 10036.453125 0.25 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+200.040542602539 2946.06127929688 4.18 +214.034713745117 5480.310546875 7.77 +230.111846923828 3778.5263671875 5.36 +269.040222167969 2981.3544921875 4.23 +287.050201416016 70541.3828125 100 +304.021636962891 2973.06982421875 4.21 + +RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 | adduct:NA +MS$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$PEAK: m/z int. rel.int. +100.039855957031 11945.4833984375 2.27 +100.11254119873 3537.12866210938 0.67 +101.024070739746 3956.35595703125 0.75 +103.039573669434 2966.87817382812 0.56 +109.028465270996 5073.76904296875 0.96 +110.060562133789 12437.3388671875 2.36 +110.097053527832 4487.48828125 0.85 +111.044372558594 17267.955078125 3.28 +111.381683349609 3390.00854492188 0.64 +112.039657592773 63292.5859375 12.01 +112.559852600098 3083.8427734375 0.59 +114.055534362793 7010.8505859375 1.33 +125.04761505127 3223.23876953125 0.61 +126.055030822754 7347.9443359375 1.39 +126.091453552246 4696.2109375 0.89 +127.039024353027 94030.3828125 17.84 +127.134880065918 3145.29052734375 0.6 +128.107070922852 68264.796875 12.95 +132.101989746094 179045.65625 33.98 +138.054534912109 13677.5537109375 2.6 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56012.828125 100 +276.144348144531 39232.16796875 70.04 +294.142822265625 3321.01489257812 5.93 +301.394378662109 2792.884765625 4.99 + +RECORD_TITLE: MZ:294.1443 | RT:127 | grpid:350 | file:1 | adduct:NA +MS$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$PEAK: m/z int. rel.int. +100.039581298828 6100.62353515625 1.43 +100.112480163574 6374.77783203125 1.5 +103.039588928223 3076.25048828125 0.72 +109.442352294922 3162.3955078125 0.74 +110.096412658691 5111.01220703125 1.2 +112.039413452148 31784.515625 7.46 +115.986106872559 2768.38891601562 0.65 +116.107551574707 32657.869140625 7.67 +124.038887023926 3240.6171875 0.76 +127.039138793945 61893.71484375 14.53 +128.107269287109 42391.6171875 9.95 +132.102035522461 104086 24.44 +138.054885864258 5146.638671875 1.21 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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 +PK$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$PEAK: m/z int. rel.int. +101.071395874023 30196.458984375 3.01 +103.05460357666 36452.20703125 3.64 +115.028816223145 2923.4765625 0.29 +120.081039428711 1002720.9375 100 +130.050003051758 433036.09375 43.19 +131.048980712891 21612.560546875 2.16 +147.076400756836 370422.4375 36.94 +148.075744628906 3277.36889648438 0.33 +165.102447509766 32359.7734375 3.23 +236.737213134766 3216.35913085938 0.32 +239.283920288086 3512.80200195312 0.35 +242.080612182617 4410.763671875 0.44 +259.107482910156 2916.66284179688 0.29 +260.092193603516 4195.158203125 0.42 +277.117889404297 16811.05078125 1.68 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PRECURSOR_M/Z 295.128326416016 +AC$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 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+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 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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$PEAK: m/z int. rel.int. +101.071464538574 18367.666015625 14.33 +110.024108886719 13310.111328125 10.38 +113.071151733398 16702.12890625 13.03 +113.161529541016 2648.88256835938 2.07 +115.050575256348 5107.8056640625 3.98 +116.071304321289 2816.13061523438 2.2 +118.086700439453 33100.30078125 25.82 +124.039344787598 21477.953125 16.76 +124.075965881348 7333.05419921875 5.72 +127.086776733398 54203.52734375 42.29 +129.102584838867 12142.318359375 9.47 +133.023803710938 3002.11206054688 2.34 +138.091400146484 15838.521484375 12.36 +140.08203125 14969.40234375 11.68 +141.056686401367 3076.06030273438 2.4 +141.065719604492 26157.06640625 20.41 +141.102096557617 53816.90234375 41.98 +143.1181640625 3417.8017578125 2.67 +152.070373535156 20424.6953125 15.93 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adduct:NA +MS$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$PEAK: m/z int. rel.int. +101.071449279785 48478.1953125 3.65 +102.055252075195 7670.65087890625 0.58 +107.049453735352 45553.19921875 3.43 +118.064765930176 5521.37060546875 0.42 +119.049392700195 170980.6875 12.88 +129.102386474609 19331.947265625 1.46 +130.049987792969 634170.25 47.77 +130.086410522461 27528.513671875 2.07 +136.075744628906 1327431.125 100 +142.047698974609 4177.8212890625 0.31 +147.044296264648 79662.3125 6 +147.076385498047 580076.5625 43.7 +147.112426757812 29871.99609375 2.25 +164.070419311523 6033.85009765625 0.45 +165.054351806641 4315.41455078125 0.33 +171.076309204102 4954.19189453125 0.37 +181.097259521484 39991.01171875 3.01 +182.080657958984 3655.09594726562 0.28 +195.074569702148 17532.904296875 1.32 +202.086074829102 6956.16845703125 0.52 +208.992401123047 3394.27856445312 0.26 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3378.51806640625 1.03 +245.100341796875 3069.955078125 0.93 +250.42936706543 2767.24926757812 0.84 +283.275482177734 3348.0849609375 1.02 +292.165405273438 3616.77392578125 1.1 +310.173583984375 328608.09375 100 +332.187194824219 2774.29077148438 0.84 + +RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA +MS$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$PEAK: m/z int. rel.int. +102.055458068848 76959.8515625 11.06 +107.049293518066 17190.248046875 2.47 +119.049499511719 59540.203125 8.55 +123.044303894043 60334.95703125 8.67 +125.070899963379 4262.61376953125 0.61 +130.049652099609 4640.02734375 0.67 +136.075744628906 696038.6875 100 +147.044006347656 43090.68359375 6.19 +148.060165405273 5060.16064453125 0.73 +148.084915161133 2965.43701171875 0.43 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22.41 +120.052780151367 7634.90185546875 0.46 +121.065139770508 9486.77734375 0.57 +123.044273376465 666841.75 40.19 +130.049957275391 285675.53125 17.22 +131.053817749023 35711.140625 2.15 +136.075714111328 1659194.25 100 +137.061065673828 4383.38623046875 0.26 +137.079177856445 113667.5234375 6.85 +147.043991088867 318522.1875 19.2 +147.076293945312 62146.0859375 3.75 +148.047470092773 6516.5263671875 0.39 +148.080047607422 35857.18359375 2.16 +151.880661010742 4251.25390625 0.26 +165.054595947266 1321395.125 79.64 +166.294631958008 4826.2314453125 0.29 +182.081146240234 536583.5625 32.34 +202.086196899414 256501.421875 15.46 +202.100662231445 5722.71240234375 0.34 +208.105499267578 5755.10595703125 0.35 +212.064331054688 61784.80859375 3.72 +248.091522216797 136433.484375 8.22 +248.334350585938 4942.72265625 0.3 +250.001190185547 4457.26806640625 0.27 +275.164428710938 4258.0537109375 0.26 +290.621398925781 4374.6171875 0.26 +294.096374511719 93190.0859375 5.62 +311.131652832031 58676.25390625 3.54 + +RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 | adduct:NA +MS$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$PEAK: m/z int. rel.int. +102.048942565918 4303.8115234375 0.76 +102.055313110352 74308.8984375 13.2 +107.049201965332 18898.404296875 3.36 +114.61727142334 2876.46118164062 0.51 +119.049339294434 51428.6875 9.13 +119.307312011719 3252.21557617188 0.58 +123.044212341309 51497.53125 9.15 +125.071250915527 6366.970703125 1.13 +134.996307373047 3666.89208984375 0.65 +136.075714111328 563078.1875 100 +147.043991088867 39670.6875 7.05 +153.065795898438 16919.931640625 3 +155.041900634766 2950.26489257812 0.52 +165.040451049805 6191.5 1.1 +165.054611206055 193864.90625 34.43 +173.486709594727 3112.88696289062 0.55 +182.081207275391 279716.875 49.68 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function createMSP, using method 'all' msPurity version:1.12.0 +PK$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 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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 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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 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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 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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$PEAK: m/z int. rel.int. +102.055809020996 3488.69775390625 2.01 +105.001289367676 3172.0302734375 1.83 +120.081344604492 5174.9794921875 2.99 +122.027267456055 173240.046875 100 +130.050262451172 24380.9296875 14.07 +153.065902709961 5584.37451171875 3.22 +155.081695556641 4715.3876953125 2.72 +177.998962402344 25719.4296875 14.85 +181.061157226562 4917.1591796875 2.84 +185.038070678711 16913.486328125 9.76 +193.171234130859 3459.65014648438 2 +195.025588989258 43515.31640625 25.12 +199.072082519531 12469.6591796875 7.2 +205.994735717773 3282.94262695312 1.9 +207.056091308594 3121.9892578125 1.8 +219.052001953125 3069.0732421875 1.77 +223.020645141602 27145.65625 15.67 +231.043487548828 60952.73828125 35.18 +239.811767578125 2879.68359375 1.66 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MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA +MS$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$PEAK: m/z int. rel.int. +101.071388244629 21639.20703125 9.06 +102.055397033691 133039.03125 55.68 +116.071235656738 6828.22705078125 2.86 +120.065765380859 130987.234375 54.82 +130.049713134766 31560.658203125 13.21 +140.070526123047 15615.0712890625 6.53 +142.122497558594 13916.052734375 5.82 +143.118209838867 4314.509765625 1.81 +148.060516357422 5441.0029296875 2.28 +152.107116699219 3751.466796875 1.57 +170.118240356445 7807.0615234375 3.27 +185.091690063477 8135.95751953125 3.4 +187.144073486328 89444.8828125 37.43 +197.12907409668 16842.912109375 7.05 +213.086547851562 81395.3359375 34.06 +215.138931274414 238945.421875 100 +231.097518920898 133114.140625 55.71 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4621.54443359375 2.12 +170.11799621582 7611.681640625 3.48 +185.09260559082 14651.4423828125 6.71 +187.144119262695 120661.4453125 55.24 +197.129119873047 4198.2587890625 1.92 +202.127166748047 4503.88134765625 2.06 +213.087188720703 76450.1328125 35 +215.139007568359 218449.890625 100 +231.097671508789 138937.828125 63.6 +238.79475402832 3672.62524414062 1.68 +243.133636474609 43720.54296875 20.01 +249.107650756836 5705.5341796875 2.61 + +RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 | adduct:NA +MS$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$PEAK: m/z int. rel.int. +100.076095581055 4223.64794921875 4.36 +101.071472167969 21753.130859375 22.46 +102.05534362793 50440.78515625 52.09 +104.107398986816 47196.265625 48.74 +110.071533203125 4443.50634765625 4.59 +114.220054626465 3213.68969726562 3.32 +116.03475189209 3196.67041015625 3.3 +117.10285949707 6121.96826171875 6.32 +118.086524963379 16217.6533203125 16.75 +125.000282287598 4368.8046875 4.51 +129.066009521484 18012.0546875 18.6 +130.04997253418 96838.703125 100 +131.118087768555 30397.408203125 31.39 +133.060836791992 42877.125 44.28 +134.044967651367 25365.65625 26.19 +136.039611816406 6515.16064453125 6.73 +138.091369628906 3963.455078125 4.09 +143.117660522461 5864.55029296875 6.06 +147.076461791992 83375.03125 86.1 +148.060440063477 4635.51611328125 4.79 +155.119430541992 3334.48291015625 3.44 +164.034393310547 3762.45971679688 3.89 +164.381927490234 3705.5849609375 3.83 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3940.17626953125 4.07 +375.224273681641 4388.0234375 4.53 + +RECORD_TITLE: MZ:375.1869 | RT:51.4 | grpid:551 | file:1 | adduct:NA +MS$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$PEAK: m/z int. rel.int. +101.071304321289 13405.0166015625 28.5 +102.055389404297 19491.09765625 41.43 +126.051071166992 4171.79443359375 8.87 +127.086936950684 4155.50390625 8.83 +129.065826416016 15192.037109375 32.3 +129.102432250977 36090.9375 76.72 +130.050155639648 14107.7939453125 29.99 +130.086456298828 5143.40380859375 10.93 +133.060531616211 3740.83520507812 7.95 +133.748901367188 3103.28247070312 6.6 +136.477584838867 2915.7431640625 6.2 +142.086364746094 11976.8603515625 25.46 +147.076400756836 14603.099609375 31.04 +147.112686157227 3662.69213867188 7.79 +148.060699462891 4209.46484375 8.95 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+129.066223144531 7568.572265625 9.18 +129.102279663086 13733.3583984375 16.66 +130.050003051758 82448.1328125 100 +133.060943603516 20847.146484375 25.29 +134.045013427734 12797.107421875 15.52 +141.102508544922 14515.962890625 17.61 +147.076507568359 61882.99609375 75.06 +155.081802368164 3509.08325195312 4.26 +156.102432250977 18153.47265625 22.02 +157.133453369141 3894.947265625 4.72 +183.113586425781 5449.728515625 6.61 +196.144577026367 21009.4921875 25.48 +197.128768920898 28767.4609375 34.89 +200.139434814453 7096.67138671875 8.61 +201.123565673828 49165.94921875 59.63 +203.103652954102 4732.1533203125 5.74 +214.155090332031 5978.4208984375 7.25 +215.139877319336 6628.8154296875 8.04 +217.117294311523 3826.9013671875 4.64 +225.12385559082 3641.32592773438 4.42 +234.206329345703 3346.74047851562 4.06 +245.759918212891 3233.3134765625 3.92 +297.19140625 3240.19653320312 3.93 +357.176025390625 3393.13134765625 4.12 + +RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 | adduct:NA +MS$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 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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$PEAK: m/z int. rel.int. +116.995132446289 136892.984375 1.66 +124.999984741211 42946.36328125 0.52 +136.999877929688 238328.71875 2.89 +140.010681152344 93211.8828125 1.13 +140.528503417969 8499.00390625 0.1 +155.010330200195 8256080.5 100 +173.020904541016 679665.5625 8.23 +173.036026000977 18195.396484375 0.22 +178.950942993164 31425.779296875 0.38 +196.037170410156 44366.0078125 0.54 +201.402801513672 7493.45556640625 0.09 +211.03645324707 526844.25 6.38 +213.640502929688 9425.62890625 0.11 +216.965560913086 144223.203125 1.75 +229.04704284668 521291.78125 6.31 +234.9765625 620313.9375 7.51 +247.057693481445 135150.9375 1.64 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3269.10034179688 2.2 +211.036483764648 4254.63330078125 2.86 +231.051712036133 6051.41162109375 4.07 +234.976608276367 3502.38916015625 2.36 +236.98127746582 5809.45556640625 3.91 + +RECORD_TITLE: MZ:401.0603 | RT:34.2 | grpid:612 | file:2 | adduct:NA +MS$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$PEAK: m/z int. rel.int. +100.719017028809 3763.74951171875 0.58 +109.076683044434 18840.978515625 2.91 +110.071876525879 18479.02734375 2.85 +112.021873474121 78056.578125 12.04 +114.037590026855 15555.1708984375 2.4 +122.071655273438 7511.3359375 1.16 +126.549896240234 3256.05395507812 0.5 +127.032569885254 457077.0625 70.5 +128.040374755859 648347.875 100 +129.048141479492 51665.93359375 7.97 +136.087417602539 19430.15625 3 +137.09489440918 21665.439453125 3.34 +138.102462768555 31454.048828125 4.85 +139.032348632812 69653.890625 10.74 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object using function createMSP, using method 'all' msPurity version:1.12.0 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. +109.076507568359 22044.865234375 3.31 +112.021881103516 66717.8671875 10.01 +114.025039672852 16686.34765625 2.5 +114.03784942627 6451.80712890625 0.97 +122.071868896484 6111.48876953125 0.92 +127.032615661621 440292.4375 66.09 +128.040405273438 666185.875 100 +129.048217773438 59429.23046875 8.92 +136.077117919922 5078.5029296875 0.76 +136.087295532227 17557.265625 2.64 +137.094985961914 34755.11328125 5.22 +138.102890014648 20192.841796875 3.03 +139.032318115234 79038.703125 11.86 +141.048095703125 135454.359375 20.33 +155.081649780273 32676.794921875 4.91 +156.059188842773 3926.3798828125 0.59 +160.030471801758 23645.40234375 3.55 +164.082214355469 5227.69775390625 0.78 +167.027481079102 8476.669921875 1.27 +169.067855834961 4015.56958007812 0.6 +170.074661254883 128845.4375 19.34 +182.092468261719 363728.375 54.6 +184.108291625977 17903.1328125 2.69 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adduct:NA +MS$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$PEAK: m/z int. rel.int. +101.02392578125 4665.49853515625 0.46 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3982.03881835938 0.4 +376.824645996094 3809.353515625 0.38 + +RECORD_TITLE: MZ:498.1687 | RT:81.2 | grpid:840 | file:1 | adduct:NA +MS$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$PEAK: m/z int. rel.int. +110.071174621582 19027.2734375 1.64 +113.020904541016 9368.123046875 0.81 +126.054611206055 5812.5556640625 0.5 +127.031745910645 4190.18701171875 0.36 +136.075302124023 22934.310546875 1.98 +137.078796386719 9176.759765625 0.79 +138.054428100586 23509.2890625 2.03 +148.036193847656 6227.35693359375 0.54 +170.04133605957 5330.70458984375 0.46 +186.075622558594 4476.88330078125 0.39 +208.057647705078 61292.54296875 5.3 +210.997604370117 4414.2978515625 0.38 +214.955703735352 4026.87036132812 0.35 +226.068435668945 138242.484375 11.95 +236.147445678711 7551.0751953125 0.65 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+109.610725402832 3484.1552734375 23.26 +159.81298828125 3442.19995117188 22.98 +188.469665527344 3955.94091796875 26.41 +195.686859130859 3936.31909179688 26.27 +200.988327026367 3759.4541015625 25.09 +244.78190612793 4454.5654296875 29.73 +276.721008300781 3612.77392578125 24.12 +296.157531738281 4649.9521484375 31.04 +308.5830078125 4018.92358398438 26.83 +311.841857910156 3540.38208007812 23.63 +369.124267578125 5257.81591796875 35.1 +498.169372558594 14981.3701171875 100 + +RECORD_TITLE: MZ:499.2504 | RT:129.3 | grpid:843 | file:1 | adduct:NA +MS$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 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