Mercurial > repos > computational-metabolomics > mspurity_averagefragspectra

diff test-data/createMSP_output_scans_all.msp @ 0:50eedf5ad217 draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author computational-metabolomics
date Wed, 27 Nov 2019 13:35:22 -0500
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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 13:35:22 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.
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+
+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.
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+
+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.
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+
+RECORD_TITLE: MZ:146.1173 | RT:46.2 | grpid:62 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 146.117309570312
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+XCMS groupid (grpid): 62
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
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+150.785629272461	2500.5302734375	0.23
+
+RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA
+MS$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$PEAK: m/z int. rel.int.
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+146.117492675781	17260586	100
+
+RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA
+MS$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$PEAK: m/z int. rel.int.
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+146.117568969727	277069.8125	100
+
+RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188
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+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.
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+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.
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+
+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.
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+
+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.
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+
+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.
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+
+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.
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+
+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.
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+
+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.
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+
+RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 150.058166503906
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+XCMS groupid (grpid): 68
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:150.0581 | RT:62.9 | grpid:68 | file:1 | adduct:NA
+MS$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$PEAK: m/z int. rel.int.
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+150.112930297852	3834.1953125	2.43
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+
+RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA
+MS$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$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA
+MS$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$PEAK: m/z int. rel.int.
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+150.128646850586	2830.20849609375	2.14
+
+RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 | adduct:NA
+MS$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$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:153.0403 | RT:84.2 | grpid:72 | file:1 | adduct:NA
+MS$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$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:153.0405 | RT:84.4 | grpid:72 | file:2 | adduct:NA
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+XCMS groupid (grpid): 72
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
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+RECORD_TITLE: MZ:153.0404 | RT:84.4 | grpid:72 | file:2 | adduct:NA
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+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
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+RECORD_TITLE: MZ:153.0406 | RT:84.4 | grpid:72 | file:2 | adduct:NA
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+XCMS groupid (grpid): 72
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 21
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+RECORD_TITLE: MZ:156.0767 | RT:47.7 | grpid:75 | file:1 | adduct:NA
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+XCMS groupid (grpid): 75
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:156.0767 | RT:47.7 | grpid:75 | file:1 | adduct:NA
+MS$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$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:156.0766 | RT:47.7 | grpid:75 | file:1 | adduct:NA
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+XCMS groupid (grpid): 75
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
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+RECORD_TITLE: MZ:156.0766 | RT:47.7 | grpid:75 | file:1 | adduct:NA
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+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.
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+RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA
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+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.
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+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.
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+RECORD_TITLE: MZ:156.0766 | RT:48.6 | grpid:75 | file:2 | adduct:NA
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+XCMS groupid (grpid): 75
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 13
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+RECORD_TITLE: MZ:156.0766 | RT:48.6 | grpid:75 | file:2 | adduct:NA
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+XCMS groupid (grpid): 75
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 16
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:158.0924 | RT:43.9 | grpid:77 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 158.092361450195
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+XCMS groupid (grpid): 77
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
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+
+RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984
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+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.
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+
+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.
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+
+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.
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+
+RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 165.054473876953
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+XCMS groupid (grpid): 89
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 15
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+
+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$NUM_PEAK: 14
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+
+RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 | adduct:NA
+MS$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$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:170.0923 | RT:61.4 | grpid:97 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 170.092300415039
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+XCMS groupid (grpid): 97
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+RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA
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+XCMS groupid (grpid): 97
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA
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+XCMS groupid (grpid): 97
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 15
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+RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 | adduct:NA
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+XCMS groupid (grpid): 97
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 | adduct:NA
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+XCMS groupid (grpid): 97
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 | adduct:NA
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+XCMS groupid (grpid): 97
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
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+RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
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+RECORD_TITLE: MZ:178.0585 | RT:45.5 | grpid:106 | file:2 | adduct:NA
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+XCMS groupid (grpid): 106
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
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+RECORD_TITLE: MZ:182.0809 | RT:70.5 | grpid:114 | file:1 | adduct:NA
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+XCMS groupid (grpid): 114
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 14
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+RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct:NA
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+AC$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$NUM_PEAK: 20
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+RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct:NA
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+XCMS groupid (grpid): 114
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 13
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+RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA
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+XCMS groupid (grpid): 114
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 15
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+RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA
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+XCMS groupid (grpid): 114
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 15
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+RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:189.1232 | RT:50.1 | grpid:127 | file:2 | adduct:NA
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+PK$NUM_PEAK: 14
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+RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA
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+XCMS groupid (grpid): 131
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 13
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+RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758
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+XCMS groupid (grpid): 131
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 10
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+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$NUM_PEAK: 11
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+191.076446533203	999525	31.06
+
+RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 | adduct:NA
+MS$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
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+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$NUM_PEAK: 3
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+
+RECORD_TITLE: MZ:194.0325 | RT:45.5 | grpid:136 | file:2 | adduct:NA
+MS$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$PEAK: m/z int. rel.int.
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+194.032562255859	3469.51000976562	100
+
+RECORD_TITLE: MZ:200.0405 | RT:43.9 | grpid:143 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 200.040481567383
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+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.
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+RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172
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+XCMS groupid (grpid): 143
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
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+200.040573120117	2105842.25	100
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+RECORD_TITLE: MZ:203.1388 | RT:72 | grpid:150 | file:1 | adduct:NA
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+XCMS groupid (grpid): 150
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:203.1388 | RT:72 | grpid:150 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 203.13883972168
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+XCMS groupid (grpid): 150
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
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+RECORD_TITLE: MZ:203.1389 | RT:72.2 | grpid:150 | file:2 | adduct:NA
+MS$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$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 | adduct:NA
+MS$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$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:203.1389 | RT:72.2 | grpid:150 | file:2 | adduct:NA
+MS$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$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 204.122802734375
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+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.
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+RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
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+XCMS groupid (grpid): 152
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 14
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 | adduct:NA
+MS$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$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
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+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.
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+
+RECORD_TITLE: MZ:204.1229 | RT:56.9 | grpid:152 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 204.122863769531
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+XCMS groupid (grpid): 152
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 17
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 | adduct:NA
+MS$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$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953
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+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.
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+
+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.
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+
+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.
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+RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:218.1384 | RT:89.8 | grpid:180 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:219.1337 | RT:84.2 | grpid:182 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:227.1135 | RT:46.9 | grpid:199 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:227.1137 | RT:47.1 | grpid:199 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:229.1545 | RT:110.4 | grpid:205 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:229.1545 | RT:110.4 | grpid:205 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:229.1545 | RT:110.6 | grpid:205 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA
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+XCMS groupid (grpid): 205
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:229.1545 | RT:110.6 | grpid:205 | file:2 | adduct:NA
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+XCMS groupid (grpid): 205
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 2
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+
+RECORD_TITLE: MZ:230.1385 | RT:116.8 | grpid:206 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
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+RECORD_TITLE: MZ:230.1384 | RT:116.8 | grpid:206 | file:1 | adduct:NA
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+XCMS groupid (grpid): 206
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 17
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+
+RECORD_TITLE: MZ:230.1385 | RT:117 | grpid:206 | file:2 | adduct:NA
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+XCMS groupid (grpid): 206
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 7
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+RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA
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+XCMS groupid (grpid): 206
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 5
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+RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA
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+XCMS groupid (grpid): 206
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 13
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+RECORD_TITLE: MZ:231.1699 | RT:130.8 | grpid:209 | file:1 | adduct:NA
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+XCMS groupid (grpid): 209
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 7
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+RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 | adduct:NA
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+XCMS groupid (grpid): 209
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 6
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+RECORD_TITLE: MZ:233.1493 | RT:66.7 | grpid:214 | file:1 | adduct:NA
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+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.
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+RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA
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+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.
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+RECORD_TITLE: MZ:233.1491 | RT:66.7 | grpid:214 | file:1 | adduct:NA
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+XCMS groupid (grpid): 214
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 23
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+RECORD_TITLE: MZ:233.1493 | RT:66.7 | grpid:214 | file:1 | adduct:NA
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+XCMS groupid (grpid): 214
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
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+RECORD_TITLE: MZ:233.1493 | RT:67.6 | grpid:214 | file:2 | adduct:NA
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+XCMS groupid (grpid): 214
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
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+RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 | adduct:NA
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+XCMS groupid (grpid): 214
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 10
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+RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 | adduct:NA
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+XCMS groupid (grpid): 214
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 | adduct:NA
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+XCMS groupid (grpid): 214
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 7
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+
+RECORD_TITLE: MZ:244.9539 | RT:41 | grpid:234 | file:1 | adduct:NA
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+XCMS groupid (grpid): 234
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 10
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+
+RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 | adduct:NA
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+XCMS groupid (grpid): 234
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
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+
+RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
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+
+RECORD_TITLE: MZ:245.0765 | RT:83.6 | grpid:235 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 245.076461791992
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+XCMS groupid (grpid): 235
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
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+
+RECORD_TITLE: MZ:246.1445 | RT:56 | grpid:238 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 246.14453125
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+XCMS groupid (grpid): 238
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 39
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:260.16 | RT:64.6 | grpid:268 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:263.196 | RT:74.3 | grpid:278 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:265.0697 | RT:46.3 | grpid:282 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:268.9983 | RT:42.6 | grpid:298 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 | adduct:NA
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+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:271.0772 | RT:43.3 | grpid:301 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:272.1713 | RT:58.5 | grpid:303 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:272.1712 | RT:58.5 | grpid:303 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:274.1758 | RT:93.5 | grpid:306 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:274.1757 | RT:93.7 | grpid:306 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:274.1758 | RT:93.7 | grpid:306 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:277.1027 | RT:34 | grpid:311 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:280.0488 | RT:70.5 | grpid:315 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:281.1524 | RT:75 | grpid:320 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 10
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+RECORD_TITLE: MZ:285.0824 | RT:83.4 | grpid:329 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
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+RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA
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+XCMS groupid (grpid): 329
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 14
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+RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:296.0656 | RT:42.4 | grpid:354 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:296.0656 | RT:43.3 | grpid:354 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:302.1707 | RT:89.1 | grpid:369 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:303.0948 | RT:105.5 | grpid:373 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:303.0947 | RT:105.5 | grpid:373 | file:1 | adduct:NA
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+XCMS groupid (grpid): 373
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:310.1733 | RT:100.1 | grpid:390 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:313.1752 | RT:70.5 | grpid:397 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:317.1816 | RT:69.2 | grpid:407 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:320.181 | RT:62.9 | grpid:415 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:323.0384 | RT:84.4 | grpid:423 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:323.0383 | RT:84.4 | grpid:423 | file:2 | adduct:NA
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+XCMS groupid (grpid): 423
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
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+RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
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+RECORD_TITLE: MZ:332.1812 | RT:65.9 | grpid:443 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:332.1811 | RT:65.9 | grpid:443 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:332.181 | RT:65.9 | grpid:443 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:332.1002 | RT:127.7 | grpid:443 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:332.1811 | RT:66.1 | grpid:443 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:332.1003 | RT:128 | grpid:443 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:334.1393 | RT:121.8 | grpid:450 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:334.1392 | RT:121.8 | grpid:450 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:347.192 | RT:78 | grpid:479 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:347.1921 | RT:78 | grpid:479 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 | adduct:NA
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+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.
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+RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA
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+XCMS groupid (grpid): 488
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 20
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+RECORD_TITLE: MZ:352.0627 | RT:113 | grpid:488 | file:2 | adduct:NA
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+XCMS groupid (grpid): 488
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 31
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+RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA
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+XCMS groupid (grpid): 488
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 36
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+RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 85
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+RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:362.1916 | RT:64.6 | grpid:515 | file:2 | adduct:NA
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+XCMS groupid (grpid): 515
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 | adduct:NA
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+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.
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+RECORD_TITLE: MZ:363.1544 | RT:69.9 | grpid:518 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
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+RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2 | adduct:NA
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+XCMS groupid (grpid): 537
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 5
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+RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 | adduct:NA
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+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
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+RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:375.1869 | RT:51.6 | grpid:551 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:401.0603 | RT:34.2 | grpid:612 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:401.0604 | RT:34.2 | grpid:612 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:422.249 | RT:77.5 | grpid:661 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:429.1368 | RT:71.4 | grpid:678 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 | adduct:NA
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+PK$NUM_PEAK: 10
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+RECORD_TITLE: MZ:437.26 | RT:82.9 | grpid:705 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:452.1902 | RT:112.8 | grpid:739 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:461.2099 | RT:77.5 | grpid:757 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:476.1868 | RT:81.2 | grpid:787 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:487.1776 | RT:66.7 | grpid:812 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:494.1976 | RT:49.9 | grpid:830 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 31
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+RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2 | adduct:NA
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+XCMS groupid (grpid): 830
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 29
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+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.
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+RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922
+AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
+XCMS groupid (grpid): 840
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 21
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:498.1697 | RT:81.3 | grpid:840 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 498.169708251953
+AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
+XCMS groupid (grpid): 840
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 13
+PK$PEAK: m/z int. rel.int.
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+
+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.
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+
+RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
+AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558
+XCMS groupid (grpid): 843
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 4
+PK$PEAK: m/z int. rel.int.
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