Mercurial > repos > computational-metabolomics > mspurity_puritya

diff test-data/createMSP_output_scans_all.msp @ 0:56cce1a90b73 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author computational-metabolomics
date Wed, 27 Nov 2019 14:26:04 -0500
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/createMSP_output_scans_all.msp	Wed Nov 27 14:26:04 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
+130.086349487305	163269.09375	16.25
+130.096298217773	5541.70068359375	0.55
+138.091659545898	4977.36181640625	0.5
+138.102569580078	10837.1796875	1.08
+144.558670043945	3019.34936523438	0.3
+147.076416015625	1005005	100
+147.112762451172	190010.625	18.91
+156.300552368164	3563.12890625	0.35
+158.09245300293	3216.63720703125	0.32
+171.076248168945	3413.69702148438	0.34
+177.550689697266	3003.36254882812	0.3
+183.11262512207	28672.052734375	2.85
+190.794464111328	3111.716796875	0.31
+194.081283569336	3054.80810546875	0.3
+200.048919677734	17289.095703125	1.72
+211.143585205078	4624.5439453125	0.46
+214.018432617188	2903.59130859375	0.29
+228.133575439453	33692.7421875	3.35
+229.118698120117	35895.65234375	3.57
+229.154357910156	6166.2578125	0.61
+246.05500793457	10908.7216796875	1.09
+246.14274597168	40747.77734375	4.05
+246.180313110352	44600.65625	4.44
+246.202621459961	5074.580078125	0.5
+262.875	3137.12841796875	0.31
+
+RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 247.128524780273
+AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
+XCMS groupid (grpid): 241
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 30
+PK$PEAK: m/z int. rel.int.
+101.071533203125	4915.9921875	2.23
+102.055526733398	17999.03515625	8.16
+112.087356567383	18231.693359375	8.27
+113.090782165527	3811.66333007812	1.73
+118.086524963379	220550.984375	100
+129.103302001953	4632.9462890625	2.1
+130.050018310547	63388.43359375	28.74
+130.087036132812	11824.09375	5.36
+130.097747802734	67087.765625	30.42
+130.10612487793	9013.638671875	4.09
+130.88395690918	3057.10424804688	1.39
+131.053588867188	45934.31640625	20.83
+131.090026855469	14938.9189453125	6.77
+134.044509887695	25767.728515625	11.68
+138.091735839844	3246.8876953125	1.47
+146.360244750977	2722.07177734375	1.23
+147.076461791992	66293.1015625	30.06
+147.113372802734	7142.50048828125	3.24
+148.061431884766	6891.27197265625	3.12
+148.080047607422	61795.8515625	28.02
+148.116592407227	6220.20751953125	2.82
+160.0341796875	28294.21484375	12.83
+183.112808227539	76318.3125	34.6
+211.109375	4621.84033203125	2.1
+217.056274414062	12258.8408203125	5.56
+229.03205871582	3768.45849609375	1.71
+229.119094848633	17402.88671875	7.89
+247.04118347168	6746.8359375	3.06
+247.12890625	16844.4296875	7.64
+247.185424804688	4080.24975585938	1.85
+
+RECORD_TITLE: MZ:247.1286 | RT:62.9 | grpid:241 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 247.128555297852
+AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
+XCMS groupid (grpid): 241
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 15
+PK$PEAK: m/z int. rel.int.
+109.101608276367	2677.603515625	10.74
+112.037132263184	24922.798828125	100
+126.405822753906	2260.37182617188	9.07
+134.507843017578	2369.63403320312	9.51
+150.067886352539	2649.77758789062	10.63
+154.145935058594	2689.52221679688	10.79
+157.004974365234	2465.52807617188	9.89
+160.048294067383	3230.96533203125	12.96
+193.122848510742	13635.9755859375	54.71
+198.204879760742	2759.31298828125	11.07
+205.472229003906	2472.44360351562	9.92
+232.068283081055	2996.47729492188	12.02
+249.095306396484	18998.556640625	76.23
+249.184753417969	6276.87939453125	25.19
+253.000381469727	2692.25341796875	10.8
+
+RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 247.128494262695
+AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
+XCMS groupid (grpid): 241
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 33
+PK$PEAK: m/z int. rel.int.
+100.039733886719	12922.361328125	3
+110.016410827637	4399.591796875	1.02
+110.023979187012	105860	24.6
+110.096382141113	3855.55981445312	0.9
+113.107551574707	78384.8984375	18.22
+115.050552368164	45442.77734375	10.56
+124.03173828125	3966.55126953125	0.92
+124.039169311523	29841.650390625	6.94
+126.055000305176	5601.46630859375	1.3
+127.050636291504	3003.63354492188	0.7
+132.101943969727	430244.25	100
+133.060958862305	27673.70703125	6.43
+134.064041137695	14767.8623046875	3.43
+138.091583251953	23510.8125	5.46
+141.102172851562	262265.71875	60.96
+142.086166381836	4546.0771484375	1.06
+143.117477416992	4414.91357421875	1.03
+144.121887207031	4809.23046875	1.12
+155.117782592773	18610.294921875	4.33
+156.101867675781	53450.71484375	12.42
+159.058746337891	3053.46411132812	0.71
+166.08625793457	186577.9375	43.37
+169.097915649414	14180.6708984375	3.3
+174.839401245117	3326.54638671875	0.77
+183.112579345703	46416.62890625	10.79
+184.096862792969	39137.8671875	9.1
+187.107604980469	101419.1953125	23.57
+201.123260498047	272059.1875	63.23
+211.071578979492	4047.69848632812	0.94
+212.091552734375	80220.359375	18.65
+229.118896484375	12313.20703125	2.86
+247.129196166992	18728.529296875	4.35
+247.165390014648	5324.00341796875	1.24
+
+RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641
+AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
+XCMS groupid (grpid): 241
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 31
+PK$PEAK: m/z int. rel.int.
+102.055419921875	13477.2587890625	6.38
+112.087196350098	21468.986328125	10.16
+118.086456298828	211227.515625	100
+129.102722167969	4764.44580078125	2.26
+130.049957275391	69090.96875	32.71
+130.086669921875	13241.359375	6.27
+130.097686767578	65608.203125	31.06
+130.106018066406	8941.12890625	4.23
+131.053649902344	63589.81640625	30.1
+131.089904785156	10938.1142578125	5.18
+134.044998168945	20733.888671875	9.82
+138.092834472656	2852.19946289062	1.35
+147.076293945312	64659.62109375	30.61
+147.113296508789	17257.7421875	8.17
+148.060928344727	14010.34765625	6.63
+148.080200195312	71281.28125	33.75
+148.11637878418	15297.1376953125	7.24
+155.117889404297	3927.92236328125	1.86
+155.703384399414	2784.28930664062	1.32
+160.034820556641	24992.818359375	11.83
+164.929946899414	3443.31860351562	1.63
+169.674926757812	3342.94409179688	1.58
+183.112823486328	73128.03125	34.62
+217.056488037109	13811.8203125	6.54
+229.03271484375	4092.55541992188	1.94
+229.118270874023	17113.9921875	8.1
+239.218215942383	3813.77709960938	1.81
+247.043273925781	11689.3798828125	5.53
+247.066665649414	4645.0556640625	2.2
+247.128723144531	19147.109375	9.06
+247.185501098633	4294.36669921875	2.03
+
+RECORD_TITLE: MZ:247.1284 | RT:63.1 | grpid:241 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 247.12841796875
+AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
+XCMS groupid (grpid): 241
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 16
+PK$PEAK: m/z int. rel.int.
+109.10139465332	3096.30078125	17.6
+111.782005310059	2370.93627929688	13.48
+112.037254333496	16103.5498046875	91.54
+119.814743041992	2135.421875	12.14
+131.267974853516	2664.68774414062	15.15
+135.015426635742	2635.43310546875	14.98
+144.065002441406	2312.09887695312	13.14
+159.075958251953	2911.9580078125	16.55
+161.096008300781	6006.62109375	34.14
+176.302444458008	2841.53466796875	16.15
+178.059234619141	5622.9130859375	31.96
+193.122680664062	17592.4453125	100
+232.072952270508	2832.11767578125	16.1
+238.186141967773	2708.92797851562	15.4
+249.096389770508	13837.796875	78.66
+249.184692382812	3012.81860351562	17.13
+
+RECORD_TITLE: MZ:247.1285 | RT:63.1 | grpid:241 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 247.128540039062
+AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
+XCMS groupid (grpid): 241
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 34
+PK$PEAK: m/z int. rel.int.
+100.039810180664	16230.130859375	2.51
+100.129455566406	3088.31616210938	0.48
+109.224807739258	3134.384765625	0.48
+110.024040222168	172038.890625	26.57
+110.097229003906	3709.59545898438	0.57
+113.107681274414	139519.890625	21.54
+115.050537109375	42305.17578125	6.53
+115.075965881348	3120.34985351562	0.48
+124.039505004883	33093.234375	5.11
+124.112640380859	4744.0634765625	0.73
+127.050514221191	6785.62939453125	1.05
+132.102005004883	647576.625	100
+133.060791015625	20392.81640625	3.15
+134.064590454102	6011.63232421875	0.93
+138.091461181641	34649.21875	5.35
+141.10221862793	376578.21875	58.15
+142.086898803711	5985.953125	0.92
+155.117828369141	26456.58984375	4.09
+156.101928710938	77247.6171875	11.93
+157.060485839844	3439.94970703125	0.53
+159.059173583984	3302.8623046875	0.51
+166.08625793457	309187.65625	47.75
+169.097244262695	20175.3828125	3.12
+183.112716674805	75154.6640625	11.61
+184.09684753418	43417.96484375	6.7
+187.107696533203	151877.21875	23.45
+201.123336791992	386774.53125	59.73
+211.071746826172	4007.6142578125	0.62
+211.107727050781	3803.70727539062	0.59
+212.091644287109	137084.6875	21.17
+214.482971191406	3311.51025390625	0.51
+229.118530273438	14333.751953125	2.21
+247.128860473633	24032.13671875	3.71
+247.165985107422	4345.8564453125	0.67
+
+RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055
+AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
+XCMS groupid (grpid): 246
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 27
+PK$PEAK: m/z int. rel.int.
+100.417434692383	3012.53979492188	0.25
+110.071434020996	52747.71484375	4.38
+112.03719329834	1204596.875	100
+112.310897827148	3575.49780273438	0.3
+120.003074645996	4209.83837890625	0.35
+120.065299987793	4691.2216796875	0.39
+125.015129089355	3768.94604492188	0.31
+130.047882080078	4939.74560546875	0.41
+132.053253173828	159884.984375	13.27
+133.03694152832	28776.453125	2.39
+147.712509155273	3520.52807617188	0.29
+153.063125610352	8966.9013671875	0.74
+155.546905517578	4072.21923828125	0.34
+157.506332397461	3476.060546875	0.29
+160.048065185547	216563.09375	17.98
+173.02961730957	17807.7265625	1.48
+178.05859375	386586.875	32.09
+187.09553527832	13148.18359375	1.09
+191.040130615234	161698.859375	13.42
+191.058059692383	6976.28173828125	0.58
+191.076446533203	57719.375	4.79
+193.122222900391	8479.275390625	0.7
+201.073806762695	8188.94873046875	0.68
+203.09098815918	35861.9765625	2.98
+232.06901550293	202170.046875	16.78
+249.095581054688	864044.125	71.73
+256.981597900391	3960.87768554688	0.33
+
+RECORD_TITLE: MZ:249.0956 | RT:44.1 | grpid:246 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 249.095642089844
+AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
+XCMS groupid (grpid): 246
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 24
+PK$PEAK: m/z int. rel.int.
+102.05534362793	5758.3828125	0.61
+110.071769714355	39500.23828125	4.2
+112.037246704102	940339.1875	100
+120.003524780273	6103.93701171875	0.65
+120.065902709961	10654.81640625	1.13
+130.049179077148	4996.4912109375	0.53
+132.053283691406	119280.65625	12.68
+133.037567138672	29320.185546875	3.12
+134.018768310547	11701.443359375	1.24
+153.063461303711	15509.638671875	1.65
+160.048049926758	171535.25	18.24
+173.029846191406	18237.09375	1.94
+177.075286865234	3303.73095703125	0.35
+178.058670043945	303257.25	32.25
+180.905288696289	3644.25463867188	0.39
+187.095825195312	6590.21435546875	0.7
+191.040252685547	270489.15625	28.77
+191.07649230957	83460.109375	8.88
+193.122436523438	4344.080078125	0.46
+196.547912597656	3137.29174804688	0.33
+201.074554443359	5955.5576171875	0.63
+203.089859008789	23535.162109375	2.5
+232.069076538086	151738.125	16.14
+249.095672607422	689680.875	73.34
+
+RECORD_TITLE: MZ:253.1518 | RT:130.8 | grpid:254 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 253.151809692383
+AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
+XCMS groupid (grpid): 254
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 10
+PK$PEAK: m/z int. rel.int.
+107.091743469238	2954.37670898438	3.89
+110.071716308594	33523.06640625	44.11
+120.081520080566	3132.15551757812	4.12
+140.067886352539	33707.0078125	44.36
+141.054458618164	2880.50244140625	3.79
+154.083801269531	21151.53515625	27.83
+156.076873779297	3850.58935546875	5.07
+200.121810913086	2855.59790039062	3.76
+235.118896484375	4956.2041015625	6.52
+253.152420043945	75993.6953125	100
+
+RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438
+AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
+XCMS groupid (grpid): 254
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 13
+PK$PEAK: m/z int. rel.int.
+107.339874267578	2320.88403320312	2.8
+110.071655273438	38185.00390625	46.14
+115.528038024902	2485.31811523438	3
+124.155448913574	2436.33129882812	2.94
+140.068161010742	36911.69921875	44.6
+153.270446777344	2888.85546875	3.49
+154.083755493164	21753.724609375	26.29
+157.152938842773	2905.64404296875	3.51
+169.125030517578	2750.21606445312	3.32
+193.291427612305	2772.30908203125	3.35
+212.793746948242	3007.59448242188	3.63
+235.118835449219	4806.6279296875	5.81
+253.152038574219	82753.3125	100
+
+RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
+XCMS groupid (grpid): 268
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 26
+PK$PEAK: m/z int. rel.int.
+101.07137298584	280288.875	6.67
+101.107879638672	14493.677734375	0.34
+102.055473327637	40350.5546875	0.96
+119.675964355469	7883.43505859375	0.19
+129.066162109375	13079.0908203125	0.31
+129.102386474609	294917.53125	7.02
+130.049942016602	3864012.5	91.96
+130.086303710938	464072.625	11.04
+131.117935180664	74113.953125	1.76
+143.117980957031	38161.6953125	0.91
+147.076354980469	4201919	100
+147.112686157227	565772.5625	13.46
+148.060821533203	6235.46240234375	0.15
+161.09228515625	27004.091796875	0.64
+166.086303710938	9206.0458984375	0.22
+171.07633972168	26625.2421875	0.63
+171.112579345703	10242.2236328125	0.24
+178.009323120117	6111.0908203125	0.15
+197.128372192383	6746.4931640625	0.16
+208.096313476562	9383.1396484375	0.22
+225.12287902832	9742.6796875	0.23
+242.149032592773	7226.04052734375	0.17
+242.186050415039	9920.556640625	0.24
+243.13330078125	58166.73828125	1.38
+260.160217285156	158789.859375	3.78
+260.195007324219	65784.90625	1.57
+
+RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 260.160003662109
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
+XCMS groupid (grpid): 268
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 24
+PK$PEAK: m/z int. rel.int.
+101.07137298584	224546.640625	8.01
+102.055267333984	29658.279296875	1.06
+112.051231384277	7085.35498046875	0.25
+114.091888427734	8279.0263671875	0.3
+114.110542297363	7814.45751953125	0.28
+129.102462768555	87336.734375	3.12
+130.04997253418	2701107.5	96.37
+130.086471557617	139307.140625	4.97
+131.118087768555	131697.203125	4.7
+143.117721557617	124180.6640625	4.43
+147.076385498047	2802757.75	100
+147.112548828125	145469.890625	5.19
+158.389617919922	7773.4794921875	0.28
+171.076889038086	8325.7744140625	0.3
+181.200134277344	7045.78857421875	0.25
+194.947174072266	7624.8994140625	0.27
+208.095809936523	13188.5107421875	0.47
+215.139511108398	10435.6884765625	0.37
+225.123046875	10780.173828125	0.38
+226.107299804688	35852.796875	1.28
+231.508926391602	8413.22265625	0.3
+243.133453369141	64434.46875	2.3
+260.160186767578	128216.2578125	4.57
+260.197235107422	14137.32421875	0.5
+
+RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
+XCMS groupid (grpid): 268
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 24
+PK$PEAK: m/z int. rel.int.
+101.071243286133	21230.083984375	5.44
+102.055603027344	3450.02783203125	0.88
+115.086975097656	46859.32421875	12
+118.086524963379	23143.521484375	5.93
+118.568099975586	3152.3857421875	0.81
+129.066696166992	3741.62866210938	0.96
+129.102340698242	32777.5	8.4
+130.049942016602	377746.46875	96.75
+130.086547851562	31525.72265625	8.07
+131.118072509766	23066.568359375	5.91
+132.102325439453	10983.666015625	2.81
+143.081283569336	21082.5859375	5.4
+143.117904663086	89486.7578125	22.92
+146.471817016602	3306.50903320312	0.85
+147.076324462891	390431.5625	100
+147.112655639648	35579.2109375	9.11
+157.133560180664	55436.7109375	14.2
+171.112564086914	14304.3427734375	3.66
+185.127960205078	21172.015625	5.42
+189.123489379883	16197.6220703125	4.15
+197.128952026367	11657.0009765625	2.99
+243.133834838867	14146.515625	3.62
+260.159088134766	20881.486328125	5.35
+260.196716308594	5354.4638671875	1.37
+
+RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
+XCMS groupid (grpid): 268
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 38
+PK$PEAK: m/z int. rel.int.
+101.071380615234	133178.875	17.3
+101.107894897461	24495.18359375	3.18
+112.039588928223	4506.56640625	0.59
+112.076057434082	5004.548828125	0.65
+113.071029663086	5232.271484375	0.68
+115.086494445801	3500.18920898438	0.45
+126.05509185791	4907.42333984375	0.64
+128.082641601562	3512.9404296875	0.46
+129.056106567383	7475.19091796875	0.97
+129.065933227539	276732.9375	35.95
+129.102294921875	60504.08203125	7.86
+130.049957275391	26949.51171875	3.5
+130.08625793457	27750.23046875	3.61
+132.101928710938	370625.5625	48.15
+135.177505493164	3377.52880859375	0.44
+141.065948486328	8159.033203125	1.06
+143.11897277832	4787.7294921875	0.62
+147.076416015625	62682.89453125	8.14
+147.112609863281	38620.87890625	5.02
+152.106964111328	7154.951171875	0.93
+157.133438110352	79586.5703125	10.34
+169.133697509766	30159.82421875	3.92
+175.616348266602	3355.13818359375	0.44
+185.129165649414	23234.431640625	3.02
+185.142684936523	3643.89672851562	0.47
+196.144348144531	242406.390625	31.49
+197.128341674805	694670.625	90.26
+198.112731933594	15789.3916015625	2.05
+214.155380249023	12441.158203125	1.62
+224.791091918945	3053.37255859375	0.4
+225.123092651367	23662.498046875	3.07
+242.149688720703	769670.6875	100
+243.133697509766	162677.0625	21.14
+243.170104980469	35359.23046875	4.59
+257.604095458984	4091.0478515625	0.53
+260.1064453125	5038.6826171875	0.65
+260.196746826172	36750.984375	4.77
+284.158905029297	4032.54028320312	0.52
+
+RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
+XCMS groupid (grpid): 268
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 19
+PK$PEAK: m/z int. rel.int.
+101.071250915527	18589.9921875	17.74
+101.107902526855	4691.70458984375	4.48
+117.731323242188	2677.47290039062	2.56
+129.065887451172	32269.685546875	30.8
+129.102020263672	27557.943359375	26.3
+130.049911499023	4742.4462890625	4.53
+130.086471557617	4892.33154296875	4.67
+132.101867675781	51591.41796875	49.25
+147.076293945312	33524.60546875	32
+147.112808227539	15120.2451171875	14.43
+157.133422851562	54931.6953125	52.43
+185.128509521484	17955.962890625	17.14
+196.144332885742	28074.05859375	26.8
+197.128387451172	91723.1875	87.55
+242.149826049805	104763.1953125	100
+243.134033203125	18298.615234375	17.47
+243.169830322266	12057.4189453125	11.51
+254.267532348633	3362.4521484375	3.21
+260.196075439453	14846.7978515625	14.17
+
+RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 260.160095214844
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
+XCMS groupid (grpid): 268
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 34
+PK$PEAK: m/z int. rel.int.
+101.07137298584	186066.078125	17.82
+101.107734680176	6916.6748046875	0.66
+111.05541229248	3971.5546875	0.38
+113.071220397949	23820.638671875	2.28
+120.375061035156	3358.67749023438	0.32
+126.055755615234	3003.1083984375	0.29
+129.066055297852	119070.0234375	11.41
+129.101837158203	23237.716796875	2.23
+129.405639648438	3114.65234375	0.3
+130.049850463867	14746.5341796875	1.41
+130.086563110352	4740.45068359375	0.45
+132.101959228516	758963.125	72.7
+141.065704345703	66827.3046875	6.4
+142.050109863281	6317.927734375	0.61
+147.06591796875	3365.11987304688	0.32
+147.075698852539	23133.81640625	2.22
+147.112731933594	15049.09375	1.44
+152.107147216797	19980.48828125	1.91
+155.081329345703	5665.822265625	0.54
+157.133239746094	31086.310546875	2.98
+185.128707885742	6831.24951171875	0.65
+196.126098632812	7020.875	0.67
+196.144393920898	224106.953125	21.47
+197.128387451172	661679.5	63.38
+198.112091064453	37769.45703125	3.62
+202.619400024414	3764.51123046875	0.36
+214.155349731445	6620.1611328125	0.63
+225.12321472168	45129.640625	4.32
+242.149719238281	1044009.75	100
+243.133697509766	283573.6875	27.16
+243.171524047852	14989.9306640625	1.44
+260.160430908203	7387.98095703125	0.71
+260.19677734375	15505.5068359375	1.49
+280.563995361328	3548.77075195312	0.34
+
+RECORD_TITLE: MZ:260.1602 | RT:64.6 | grpid:268 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 260.16015625
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
+XCMS groupid (grpid): 268
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 27
+PK$PEAK: m/z int. rel.int.
+101.07137298584	78079.046875	7.39
+101.108123779297	4978.68017578125	0.47
+102.055351257324	6781.66162109375	0.64
+108.04483795166	4930.67626953125	0.47
+123.25439453125	3607.03344726562	0.34
+126.055252075195	5807.98095703125	0.55
+129.102340698242	111243.2109375	10.52
+130.04997253418	997116.125	94.34
+130.086273193359	167884.03125	15.88
+131.118057250977	18706.990234375	1.77
+143.109237670898	2796.21264648438	0.26
+143.117858886719	111415.046875	10.54
+147.076400756836	1056949.875	100
+147.11279296875	217695.78125	20.6
+157.096557617188	5848.45654296875	0.55
+161.091979980469	67158.9140625	6.35
+171.076461791992	5268.70166015625	0.5
+171.112945556641	37266.875	3.53
+173.092041015625	7533.43994140625	0.71
+186.686386108398	3445.04028320312	0.33
+215.138916015625	3614.59008789062	0.34
+233.687118530273	3253.4853515625	0.31
+241.755889892578	3325.24536132812	0.31
+243.1328125	14557.9892578125	1.38
+243.371932983398	3638.29248046875	0.34
+260.160797119141	29067.166015625	2.75
+260.195587158203	24704.6015625	2.34
+
+RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
+XCMS groupid (grpid): 268
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 26
+PK$PEAK: m/z int. rel.int.
+101.071365356445	273174.84375	5.97
+101.108093261719	12095.40625	0.26
+102.05549621582	42987.79296875	0.94
+114.091529846191	6941.03369140625	0.15
+129.102386474609	280601.75	6.14
+130.04997253418	4057672.25	88.73
+130.086303710938	442964.03125	9.69
+131.118087768555	118152.0234375	2.58
+143.117980957031	41353.57421875	0.9
+147.076416015625	4573041.5	100
+147.112731933594	538298.125	11.77
+152.067001342773	7151.61181640625	0.16
+161.092346191406	29531.5859375	0.65
+166.086578369141	11339.7890625	0.25
+171.076141357422	8045.1806640625	0.18
+171.112747192383	8939.115234375	0.2
+197.129119873047	15188.845703125	0.33
+208.096954345703	14873.140625	0.33
+225.121765136719	12162.9677734375	0.27
+225.160751342773	8003.52099609375	0.18
+226.107391357422	7962.37255859375	0.17
+242.185470581055	8664.158203125	0.19
+243.133361816406	71680.4296875	1.57
+249.004531860352	8383.3125	0.18
+260.160278320312	153376.6875	3.35
+260.196014404297	57948.74609375	1.27
+
+RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
+XCMS groupid (grpid): 268
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 23
+PK$PEAK: m/z int. rel.int.
+100.075759887695	4655.73388671875	0.33
+101.071403503418	99811.4140625	7
+102.055648803711	22510.1015625	1.58
+112.05061340332	7813.32373046875	0.55
+114.049842834473	4228.123046875	0.3
+115.087005615234	5314.89208984375	0.37
+117.218780517578	4574.49560546875	0.32
+126.055198669434	5737.7353515625	0.4
+129.102386474609	49068.80859375	3.44
+130.049987792969	1419006	99.57
+130.086410522461	64953.04296875	4.56
+131.117919921875	83925.2265625	5.89
+143.117950439453	174695.984375	12.26
+147.076400756836	1425149.125	100
+147.11279296875	69910.6953125	4.91
+171.076812744141	5204.146484375	0.37
+171.112518310547	22052.43359375	1.55
+189.122955322266	9138.876953125	0.64
+208.096389770508	18766.92578125	1.32
+226.106857299805	10009.373046875	0.7
+243.133804321289	43609.92578125	3.06
+260.160064697266	64525.95703125	4.53
+260.198547363281	14836.2451171875	1.04
+
+RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
+XCMS groupid (grpid): 268
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 23
+PK$PEAK: m/z int. rel.int.
+101.071304321289	23766.716796875	5.74
+115.086822509766	50466.89453125	12.19
+118.08674621582	22815.67578125	5.51
+129.067642211914	3240.80151367188	0.78
+129.102081298828	26455.953125	6.39
+130.049942016602	350858.28125	84.74
+130.086013793945	24525.548828125	5.92
+131.118103027344	15656.2802734375	3.78
+132.101745605469	5210.13525390625	1.26
+143.081634521484	15146.9599609375	3.66
+143.117736816406	102293.5859375	24.71
+147.076354980469	414016.6875	100
+147.112609863281	35867.48046875	8.66
+157.13346862793	70325.6953125	16.99
+171.112945556641	18013.8828125	4.35
+181.151321411133	2798.208984375	0.68
+185.128173828125	22186.44921875	5.36
+189.123397827148	14666.41015625	3.54
+197.128433227539	6525.52685546875	1.58
+242.148422241211	4731.291015625	1.14
+243.132232666016	5274.1142578125	1.27
+260.160064697266	14618.138671875	3.53
+260.19677734375	5998.279296875	1.45
+
+RECORD_TITLE: MZ:260.16 | RT:64.6 | grpid:268 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
+XCMS groupid (grpid): 268
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 25
+PK$PEAK: m/z int. rel.int.
+101.071464538574	61937.484375	13.05
+101.107734680176	20074.541015625	4.23
+129.065963745117	151079.796875	31.83
+129.102355957031	44955.78515625	9.47
+130.05029296875	16566.19921875	3.49
+130.086456298828	15828.408203125	3.34
+132.102005004883	199634.28125	42.07
+133.419723510742	2777.17724609375	0.59
+141.065948486328	4040.75415039062	0.85
+147.076400756836	36854.75	7.77
+147.112319946289	36430.6953125	7.68
+152.107162475586	5634.4580078125	1.19
+157.133514404297	51781.74609375	10.91
+169.133804321289	15625.53125	3.29
+176.835144042969	2922.1162109375	0.62
+183.653656005859	3135.40966796875	0.66
+185.129058837891	15618.130859375	3.29
+196.144287109375	145955.578125	30.75
+197.128387451172	402539.03125	84.82
+198.113662719727	5431.46435546875	1.14
+225.123336791992	13575.9990234375	2.86
+242.149765014648	474582.46875	100
+243.1337890625	92873.828125	19.57
+243.169296264648	28631.462890625	6.03
+260.1962890625	27617.501953125	5.82
+
+RECORD_TITLE: MZ:260.16 | RT:64.6 | grpid:268 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 260.159973144531
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
+XCMS groupid (grpid): 268
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 21
+PK$PEAK: m/z int. rel.int.
+101.071571350098	19042.111328125	15.08
+101.107795715332	10821.4755859375	8.57
+113.813926696777	2932.15478515625	2.32
+129.066024780273	34543.13671875	27.36
+129.102310180664	22668.677734375	17.95
+130.050155639648	4975.9365234375	3.94
+130.086334228516	10617.220703125	8.41
+132.102096557617	53785.2109375	42.59
+147.076370239258	34652.6015625	27.44
+147.11247253418	20063.236328125	15.89
+157.133605957031	60700.27734375	48.07
+169.133392333984	3979.8818359375	3.15
+185.128845214844	21512.177734375	17.04
+196.144271850586	46914.84765625	37.15
+197.128356933594	115787.4375	91.7
+225.125122070312	2980.19384765625	2.36
+232.593536376953	3009.87670898438	2.38
+242.149765014648	126271.609375	100
+243.134399414062	21099.544921875	16.71
+243.170593261719	14233.880859375	11.27
+260.197143554688	17110.69921875	13.55
+
+RECORD_TITLE: MZ:263.196 | RT:74.3 | grpid:278 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 263.196014404297
+AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
+XCMS groupid (grpid): 278
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 14
+PK$PEAK: m/z int. rel.int.
+104.229377746582	2670.97973632812	20.32
+125.071014404297	2436.50610351562	18.53
+126.956985473633	2508.49682617188	19.08
+132.101974487305	4779.98095703125	36.36
+142.271881103516	2367.89501953125	18.01
+143.180847167969	2537.232421875	19.3
+143.889801025391	2502.43676757812	19.03
+144.065383911133	4720.419921875	35.91
+147.819519042969	3093.35034179688	23.53
+157.270568847656	2616.5419921875	19.9
+162.076217651367	4974.1162109375	37.84
+181.096832275391	4266.16552734375	32.45
+199.108200073242	13146.6943359375	100
+215.066757202148	2878.05126953125	21.89
+
+RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453
+AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592
+XCMS groupid (grpid): 278
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
+102.054862976074	2515.89672851562	15.73
+107.425888061523	3018.11962890625	18.88
+115.45637512207	3103.68212890625	19.41
+125.070823669434	12441.646484375	77.81
+132.102188110352	11508.607421875	71.97
+144.065383911133	3684.8544921875	23.05
+153.460296630859	2812.95043945312	17.59
+162.076293945312	5988.267578125	37.45
+171.07600402832	5756.02001953125	36
+181.097198486328	4367.5654296875	27.31
+199.107574462891	15989.814453125	100
+263.089477539062	2743.9130859375	17.16
+
+RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125
+AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
+XCMS groupid (grpid): 282
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 23
+PK$PEAK: m/z int. rel.int.
+100.917625427246	6046.6025390625	8.42
+114.893188476562	23901.982421875	33.29
+120.00350189209	50695.48046875	70.6
+120.011451721191	4107.23486328125	5.72
+120.842704772949	2651.08349609375	3.69
+128.031997680664	10692.1181640625	14.89
+132.053787231445	2915.28295898438	4.06
+132.306900024414	2790.7412109375	3.89
+150.013809204102	3940.181640625	5.49
+159.014419555664	13139.130859375	18.3
+164.029174804688	12922.8828125	18
+168.126541137695	2528.20141601562	3.52
+177.024536132812	51960.16796875	72.36
+178.974594116211	3382.53393554688	4.71
+191.040161132812	40791.80078125	56.81
+191.076614379883	12475.3291015625	17.37
+203.040481567383	12859.3427734375	17.91
+207.014724731445	71808.90625	100
+207.033813476562	5442.322265625	7.58
+207.051803588867	15503.8115234375	21.59
+218.967727661133	12146.615234375	16.92
+221.051132202148	15837.3603515625	22.05
+265.072113037109	5118.56787109375	7.13
+
+RECORD_TITLE: MZ:265.0697 | RT:46.3 | grpid:282 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 265.069671630859
+AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
+XCMS groupid (grpid): 282
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 20
+PK$PEAK: m/z int. rel.int.
+100.917533874512	5757.15771484375	7.77
+114.893119812012	28334.666015625	38.23
+116.069046020508	2184.07983398438	2.95
+120.003402709961	52203.078125	70.44
+128.031951904297	2988.5576171875	4.03
+143.819931030273	2752.82299804688	3.71
+159.01416015625	9665.548828125	13.04
+164.029495239258	17030.798828125	22.98
+177.024795532227	50298.484375	67.87
+178.974868774414	5489.63671875	7.41
+191.040267944336	45181.4609375	60.96
+191.076950073242	13012.71484375	17.56
+203.040756225586	11923.9248046875	16.09
+205.05598449707	3205.2880859375	4.32
+207.014450073242	74113.671875	100
+207.034149169922	6027.6435546875	8.13
+207.051879882812	13559.623046875	18.3
+218.968139648438	6251.12109375	8.43
+221.050872802734	15376.314453125	20.75
+265.073425292969	5123.87353515625	6.91
+
+RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047
+AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
+XCMS groupid (grpid): 298
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 16
+PK$PEAK: m/z int. rel.int.
+104.992698669434	3048620	100
+112.89591217041	40926.08984375	1.34
+123.003486633301	4431.7578125	0.15
+130.049285888672	3339.44555664062	0.11
+135.772277832031	3055.81420898438	0.1
+146.018997192383	27313.734375	0.9
+170.042434692383	11567.099609375	0.38
+176.162475585938	3204.0498046875	0.11
+176.406677246094	3311.90942382812	0.11
+176.992874145508	4265.4697265625	0.14
+186.912292480469	32750.466796875	1.07
+186.995330810547	97608.78125	3.2
+192.990859985352	3744.81689453125	0.12
+204.922805786133	30499.603515625	1
+269.039306640625	5043.013671875	0.17
+269.111785888672	15881.720703125	0.52
+
+RECORD_TITLE: MZ:268.9983 | RT:42.6 | grpid:298 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 268.998291015625
+AC$CHROMATOGRAPHY: RETENTION_TIME 42.5736636
+XCMS groupid (grpid): 298
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 19
+PK$PEAK: m/z int. rel.int.
+104.992706298828	1722148.25	100
+112.896064758301	66524.015625	3.86
+113.738670349121	3244.43115234375	0.19
+115.773323059082	2838.77758789062	0.16
+123.003311157227	3811.267578125	0.22
+146.019180297852	14343.2041015625	0.83
+148.2451171875	3183.01879882812	0.18
+154.949859619141	3207.18774414062	0.19
+170.042373657227	14541.6875	0.84
+176.992538452148	6518.30615234375	0.38
+186.91178894043	35832.26953125	2.08
+186.995223999023	44461.41796875	2.58
+192.99055480957	13631.8642578125	0.79
+204.922607421875	16718.0625	0.97
+252.058502197266	5009.93701171875	0.29
+269.085510253906	8565.349609375	0.5
+269.111450195312	15712.990234375	0.91
+273.454193115234	2715.39135742188	0.16
+276.519256591797	3091.81103515625	0.18
+
+RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922
+AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
+XCMS groupid (grpid): 301
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
+100.798370361328	2806.00366210938	6.63
+110.071617126465	42341.19921875	100
+111.075332641602	3045.94897460938	7.19
+156.077011108398	14964.3564453125	35.34
+158.032180786133	3290.30541992188	7.77
+163.617385864258	2439.03857421875	5.76
+169.657821655273	2572.78466796875	6.08
+198.061676025391	6039.43798828125	14.26
+219.839691162109	3130.17553710938	7.39
+253.066848754883	4060.8232421875	9.59
+253.091262817383	3481.53759765625	8.22
+271.077209472656	13609.072265625	32.14
+
+RECORD_TITLE: MZ:271.0772 | RT:43.3 | grpid:301 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 271.077239990234
+AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
+XCMS groupid (grpid): 301
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 14
+PK$PEAK: m/z int. rel.int.
+110.071556091309	39801.6875	100
+111.075408935547	2643.5830078125	6.64
+117.264106750488	3449.95263671875	8.67
+135.01220703125	2765.78369140625	6.95
+136.086898803711	2483.94384765625	6.24
+156.076965332031	16494.17578125	41.44
+173.054168701172	2505.51416015625	6.29
+198.06184387207	4598.93310546875	11.55
+225.099304199219	2903.80541992188	7.3
+227.087280273438	3164.86669921875	7.95
+253.068557739258	3641.54418945312	9.15
+253.093139648438	4878.31689453125	12.26
+254.050476074219	4631.060546875	11.64
+271.078033447266	15260.291015625	38.34
+
+RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859
+AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
+XCMS groupid (grpid): 303
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 32
+PK$PEAK: m/z int. rel.int.
+100.07633972168	3624.96484375	0.64
+110.071624755859	6275.3115234375	1.11
+112.087265014648	175758.65625	30.99
+115.086738586426	20811.6875	3.67
+116.070915222168	304087.375	53.62
+125.071640014648	3976.06372070312	0.7
+128.070922851562	5499.0419921875	0.97
+130.097778320312	13411.0283203125	2.36
+138.055297851562	6954.76220703125	1.23
+140.081893920898	35304.9453125	6.22
+151.123229980469	12178.4716796875	2.15
+157.108322143555	67676.390625	11.93
+158.092529296875	76122.3046875	13.42
+168.990570068359	5556.48046875	0.98
+172.952041625977	5756.025390625	1.01
+172.985656738281	6526.55126953125	1.15
+175.118927001953	318458	56.15
+181.985992431641	17521.47265625	3.09
+192.113143920898	12812.8310546875	2.26
+194.129241943359	4256.27783203125	0.75
+195.113082885742	63606.453125	11.21
+196.081298828125	3017.048828125	0.53
+196.096252441406	22935.0234375	4.04
+199.995834350586	3417.10375976562	0.6
+212.139129638672	3249.7724609375	0.57
+213.123245239258	167619.078125	29.55
+213.143768310547	5725.1005859375	1.01
+237.134216308594	3826.31689453125	0.67
+238.11897277832	25840.982421875	4.56
+254.161376953125	56754.59765625	10.01
+255.14501953125	149334.96875	26.33
+272.171447753906	567159.9375	100
+
+RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281
+AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
+XCMS groupid (grpid): 303
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 34
+PK$PEAK: m/z int. rel.int.
+100.076034545898	19949.189453125	2.17
+112.087242126465	329485.15625	35.8
+113.071655273438	4598.30322265625	0.5
+114.05598449707	3411.90991210938	0.37
+114.103385925293	3633.01293945312	0.39
+115.086898803711	33303.1328125	3.62
+116.070877075195	507324.21875	55.12
+127.050193786621	6445.1923828125	0.7
+128.070724487305	7702.47216796875	0.84
+130.097549438477	21197.5234375	2.3
+140.08171081543	49894.98046875	5.42
+141.258346557617	3243.73388671875	0.35
+144.065307617188	4190.72900390625	0.46
+151.123031616211	17538.5546875	1.91
+154.034561157227	3980.0673828125	0.43
+157.108322143555	116164.6953125	12.62
+158.092330932617	116809.53125	12.69
+167.118408203125	5790.71630859375	0.63
+173.092254638672	4668.1748046875	0.51
+175.118896484375	520665.75	56.57
+181.985855102539	15454.2802734375	1.68
+192.113082885742	19024.90625	2.07
+194.128997802734	29506.46875	3.21
+195.11296081543	112700.2421875	12.24
+196.09651184082	45396.34765625	4.93
+209.139068603516	5848.64697265625	0.64
+212.139724731445	4401.76123046875	0.48
+213.123275756836	305202.9375	33.16
+226.11799621582	8838.80078125	0.96
+237.13410949707	6041.72412109375	0.66
+238.117752075195	52792.4453125	5.74
+254.160827636719	98623.3671875	10.71
+255.14485168457	256106.625	27.82
+272.171356201172	920466.25	100
+
+RECORD_TITLE: MZ:272.1713 | RT:58.5 | grpid:303 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 272.171264648438
+AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901
+XCMS groupid (grpid): 303
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 34
+PK$PEAK: m/z int. rel.int.
+100.076301574707	12496.2763671875	2.84
+110.071594238281	5312.72412109375	1.21
+112.087257385254	152846.46875	34.69
+115.086975097656	22548.0546875	5.12
+116.070877075195	247863.4375	56.26
+123.485488891602	3156.89135742188	0.72
+130.09765625	12298.248046875	2.79
+130.525375366211	2623.5224609375	0.6
+134.102203369141	2664.96557617188	0.6
+138.054794311523	6436.328125	1.46
+140.081756591797	30080.09765625	6.83
+151.123260498047	14185.83984375	3.22
+157.108459472656	57874.73046875	13.14
+158.092315673828	64098.03125	14.55
+168.10139465332	3220.1953125	0.73
+168.990631103516	13845.9501953125	3.14
+172.985427856445	7066.3515625	1.6
+175.118957519531	270028.03125	61.29
+176.587432861328	2728.27294921875	0.62
+181.986038208008	22713.583984375	5.16
+192.113357543945	5927.8525390625	1.35
+194.129089355469	5476.8466796875	1.24
+195.112716674805	56682.96875	12.87
+196.096603393555	16365.4228515625	3.71
+199.996536254883	4580.322265625	1.04
+213.123229980469	137082.34375	31.11
+213.143600463867	4656.78369140625	1.06
+223.013259887695	3245.58422851562	0.74
+226.118911743164	5308.62109375	1.2
+232.815322875977	2904.64306640625	0.66
+238.118347167969	22576.728515625	5.12
+254.160858154297	54065.60546875	12.27
+255.145080566406	131171.484375	29.77
+272.171447753906	440583.8125	100
+
+RECORD_TITLE: MZ:272.1712 | RT:58.5 | grpid:303 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859
+AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901
+XCMS groupid (grpid): 303
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 35
+PK$PEAK: m/z int. rel.int.
+100.076278686523	18250.01171875	2.04
+110.023941040039	4066.50732421875	0.45
+112.087242126465	324019.03125	36.24
+115.086524963379	41846.90234375	4.68
+116.07088470459	462302.96875	51.71
+125.071365356445	8344.171875	0.93
+127.05054473877	6366.69580078125	0.71
+128.070617675781	5714.35791015625	0.64
+129.674026489258	3974.34008789062	0.44
+130.050064086914	8027.97314453125	0.9
+130.097732543945	17174.51953125	1.92
+140.08171081543	40003.15625	4.47
+151.122909545898	17529.361328125	1.96
+157.108337402344	115884.90625	12.96
+158.092483520508	122361.421875	13.69
+167.118255615234	6129.56298828125	0.69
+175.118927001953	493274.59375	55.17
+181.986572265625	4157.38818359375	0.47
+182.080230712891	3442.48120117188	0.39
+185.103530883789	4269.2392578125	0.48
+192.112457275391	8776.1298828125	0.98
+194.128646850586	20466.5078125	2.29
+195.113037109375	99558.7109375	11.14
+196.096343994141	38243.72265625	4.28
+209.092132568359	3605.17626953125	0.4
+209.139144897461	4868.466796875	0.54
+212.139236450195	6368.39599609375	0.71
+213.123306274414	285096.875	31.89
+226.118835449219	9073.8974609375	1.01
+238.117828369141	50502.14453125	5.65
+254.160919189453	95590.828125	10.69
+255.11735534668	6694.04296875	0.75
+255.122634887695	4730.10205078125	0.53
+255.144790649414	253964.265625	28.41
+272.171417236328	894020.5625	100
+
+RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531
+AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
+XCMS groupid (grpid): 306
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 6
+PK$PEAK: m/z int. rel.int.
+101.068878173828	3083.6005859375	1.26
+115.086715698242	3843.61743164062	1.57
+157.133575439453	244224.890625	100
+161.092071533203	185869.75	76.11
+161.105804443359	4702.1435546875	1.93
+185.128646850586	95068.3203125	38.93
+
+RECORD_TITLE: MZ:274.1758 | RT:93.5 | grpid:306 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 274.175750732422
+AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
+XCMS groupid (grpid): 306
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 13
+PK$PEAK: m/z int. rel.int.
+111.12141418457	2919.10546875	3.48
+118.139419555664	2762.68212890625	3.29
+152.241439819336	2889.55200195312	3.44
+157.133407592773	43877.9140625	52.24
+161.092407226562	20549.56640625	24.46
+171.149154663086	83996.7734375	100
+171.16291809082	5722.12744140625	6.81
+175.107849121094	28270.609375	33.66
+185.128463745117	11578.7451171875	13.78
+199.144088745117	10817.66796875	12.88
+203.91975402832	2890.12939453125	3.44
+213.804061889648	2904.75952148438	3.46
+293.943817138672	3003.84594726562	3.58
+
+RECORD_TITLE: MZ:274.1757 | RT:93.7 | grpid:306 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 274.175689697266
+AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046
+XCMS groupid (grpid): 306
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
+115.086883544922	4926.205078125	1.98
+134.339370727539	3014.974609375	1.21
+157.133544921875	248792.71875	100
+161.092025756836	181333.03125	72.89
+171.149322509766	4819.44921875	1.94
+185.128479003906	103656.1328125	41.66
+185.144317626953	3739.43701171875	1.5
+240.998413085938	3096.86401367188	1.24
+244.528472900391	3161.3740234375	1.27
+
+RECORD_TITLE: MZ:274.1758 | RT:93.7 | grpid:306 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 274.175811767578
+AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046
+XCMS groupid (grpid): 306
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
+107.794586181641	2516.4248046875	3.03
+157.133987426758	35312.12890625	42.52
+161.092620849609	22569.705078125	27.18
+171.149185180664	83047.671875	100
+171.217880249023	2739.57739257812	3.3
+175.107727050781	28410.375	34.21
+185.129318237305	11420.4775390625	13.75
+199.144180297852	6829.45703125	8.22
+
+RECORD_TITLE: MZ:277.1027 | RT:34 | grpid:311 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 277.102722167969
+AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
+XCMS groupid (grpid): 311
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
+102.055252075195	19285.34375	57.12
+103.058700561523	11779.50390625	34.89
+121.485000610352	2537.43798828125	7.52
+130.049957275391	33762.67578125	100
+131.053573608398	31767.23828125	94.09
+135.140594482422	2774.06518554688	8.22
+142.942428588867	2860.3330078125	8.47
+148.060012817383	26213.484375	77.64
+149.06379699707	17484.365234375	51.79
+242.084671020508	14739.18359375	43.66
+260.095520019531	9966.8857421875	29.52
+
+RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 277.102691650391
+AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
+XCMS groupid (grpid): 311
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 14
+PK$PEAK: m/z int. rel.int.
+101.117088317871	2863.08325195312	3.5
+102.055404663086	50160.4453125	61.35
+130.049987792969	81759.015625	100
+137.712448120117	2819.294921875	3.45
+145.24836730957	2623.4052734375	3.21
+148.060333251953	60141.9609375	73.56
+168.065719604492	10804.6103515625	13.22
+187.943496704102	2877.6943359375	3.52
+195.076248168945	5258.607421875	6.43
+214.070541381836	3659.35961914062	4.48
+241.082122802734	18428.041015625	22.54
+259.091766357422	11490.0615234375	14.05
+260.077758789062	3573.9892578125	4.37
+296.483093261719	2672.47143554688	3.27
+
+RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812
+AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
+XCMS groupid (grpid): 311
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 23
+PK$PEAK: m/z int. rel.int.
+102.055404663086	72120.984375	65.76
+103.05867767334	48864.07421875	44.55
+111.366973876953	2833.31323242188	2.58
+130.050003051758	109676.109375	100
+131.05354309082	100056.453125	91.23
+148.060394287109	86676.734375	79.03
+149.064056396484	78624.0078125	71.69
+168.065765380859	5124.88134765625	4.67
+168.085021972656	3935.74194335938	3.59
+169.069152832031	19103.474609375	17.42
+171.077941894531	3176.71948242188	2.9
+196.0625	2881.5732421875	2.63
+196.079696655273	10778.5263671875	9.83
+197.063247680664	10964.5751953125	10
+200.51123046875	2897.78002929688	2.64
+214.089920043945	3769.673828125	3.44
+215.074676513672	16016.048828125	14.6
+216.662963867188	3348.08642578125	3.05
+242.08576965332	19153.349609375	17.46
+243.068954467773	3263.1953125	2.98
+260.096435546875	13470.7333984375	12.28
+261.079376220703	10932.662109375	9.97
+278.105987548828	5054.4541015625	4.61
+
+RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766
+AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
+XCMS groupid (grpid): 313
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 27
+PK$PEAK: m/z int. rel.int.
+102.055374145508	99060.15625	12.22
+104.053268432617	810346.25	100
+105.037216186523	4860.92724609375	0.6
+105.119819641113	3536.46728515625	0.44
+121.028755187988	4230.94873046875	0.52
+122.060264587402	48331.40625	5.96
+130.049957275391	166260.296875	20.52
+130.059768676758	5725.16845703125	0.71
+131.016021728516	21972.888671875	2.71
+133.031845092773	643111.375	79.36
+136.075653076172	6655.1328125	0.82
+138.59294128418	3106.81518554688	0.38
+140.033798217773	4807.77783203125	0.59
+140.070190429688	5408.396484375	0.67
+142.049545288086	3321.40600585938	0.41
+147.306976318359	3170.48095703125	0.39
+149.023406982422	131090.984375	16.18
+150.058334350586	539588	66.59
+153.8173828125	2858.638671875	0.35
+167.081314086914	15029.8408203125	1.85
+168.065551757812	121723.78125	15.02
+170.062957763672	31012.787109375	3.83
+185.091812133789	4823.31982421875	0.6
+186.126800537109	3235.509765625	0.4
+216.06852722168	75573.1875	9.33
+262.074645996094	45437.76171875	5.61
+279.099304199219	7316.77685546875	0.9
+
+RECORD_TITLE: MZ:280.0488 | RT:70.5 | grpid:315 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
+AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
+XCMS groupid (grpid): 315
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 39
+PK$PEAK: m/z int. rel.int.
+116.985786437988	33421.9296875	31
+120.081001281738	11129.6591796875	10.32
+123.669364929199	2818.08227539062	2.61
+124.297996520996	2718.25439453125	2.52
+134.996856689453	30773.3515625	28.54
+135.777297973633	2776.31372070312	2.58
+140.002090454102	4177.95703125	3.88
+149.023239135742	11645.5498046875	10.8
+150.026840209961	13410.5322265625	12.44
+153.0068359375	5393.45361328125	5
+158.012222290039	11300.4365234375	10.48
+165.993804931641	5124.900390625	4.75
+169.017227172852	4493.04736328125	4.17
+183.03303527832	6156.767578125	5.71
+183.074356079102	4537.5751953125	4.21
+184.004486083984	34825.13671875	32.3
+187.02799987793	13832.9482421875	12.83
+192.031799316406	21062.65234375	19.54
+194.048919677734	15237.623046875	14.13
+199.027694702148	2852.01000976562	2.65
+201.043640136719	6691.6064453125	6.21
+202.015228271484	6205.7841796875	5.76
+206.01252746582	5024.869140625	4.66
+207.019683837891	5718.814453125	5.3
+210.043426513672	21038.609375	19.51
+212.058792114258	23444.162109375	21.74
+216.12255859375	3983.77563476562	3.7
+224.022918701172	27374.416015625	25.39
+226.31071472168	2903.41137695312	2.69
+232.589385986328	3353.01708984375	3.11
+235.027587890625	11870.7802734375	11.01
+235.075180053711	4295.79638671875	3.98
+238.038330078125	64149.9453125	59.5
+242.033279418945	13365.6953125	12.4
+256.048919677734	107814.1484375	100
+257.906707763672	2842.23803710938	2.64
+261.055084228516	24014.6796875	22.27
+279.065277099609	18450.875	17.11
+280.126678466797	4697.37060546875	4.36
+
+RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
+AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
+XCMS groupid (grpid): 315
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 55
+PK$PEAK: m/z int. rel.int.
+116.986145019531	90175.0546875	39.39
+122.500762939453	2979.67431640625	1.3
+126.041282653809	2491.48876953125	1.09
+134.996520996094	69683.921875	30.44
+135.49528503418	2877.74267578125	1.26
+136.076446533203	2825.89599609375	1.23
+140.002105712891	17324.423828125	7.57
+149.023315429688	6188.7568359375	2.7
+150.026840209961	14024.232421875	6.13
+153.00715637207	5269.6083984375	2.3
+158.012557983398	26838.8359375	11.72
+165.993453979492	21357.70703125	9.33
+169.017684936523	22446.642578125	9.8
+176.023086547852	3675.767578125	1.61
+181.017181396484	10685.3251953125	4.67
+183.033020019531	17021.66015625	7.43
+183.073638916016	4145.4111328125	1.81
+184.004364013672	93690.78125	40.92
+187.028121948242	27162.12109375	11.86
+189.010116577148	3022.36352539062	1.32
+192.032958984375	60132.24609375	26.26
+194.048858642578	45500.17578125	19.87
+196.004333496094	4326.826171875	1.89
+197.012634277344	5415.9453125	2.37
+199.027328491211	3211.62231445312	1.4
+201.04377746582	27710.078125	12.1
+202.015289306641	23209.02734375	10.14
+206.01237487793	16058.1005859375	7.01
+207.020263671875	28911.111328125	12.63
+208.028656005859	6188.95556640625	2.7
+209.879653930664	2802.0390625	1.22
+210.043792724609	56488.05859375	24.67
+212.058700561523	40054.265625	17.49
+214.049499511719	3524.46118164062	1.54
+220.028350830078	27485.8828125	12.01
+224.023071289062	51054.2734375	22.3
+225.031646728516	4745.40576171875	2.07
+233.060745239258	14478.4443359375	6.32
+235.028106689453	23754.62109375	10.38
+235.074905395508	17054.966796875	7.45
+238.038360595703	160082.4375	69.92
+242.033233642578	39547.27734375	17.27
+247.039764404297	10463.0517578125	4.57
+252.053573608398	3761.64624023438	1.64
+253.038848876953	11243.70703125	4.91
+256.048950195312	228947.234375	100
+258.058746337891	2875.9072265625	1.26
+260.416839599609	3550.6279296875	1.55
+261.054290771484	76607.53125	33.46
+274.060211181641	10396.4326171875	4.54
+279.064910888672	59201.4765625	25.86
+279.905609130859	3107.13793945312	1.36
+280.049163818359	13564.6298828125	5.92
+280.126281738281	3274.9765625	1.43
+302.081359863281	12904.4560546875	5.64
+
+RECORD_TITLE: MZ:281.1524 | RT:75 | grpid:320 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 281.152435302734
+AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
+XCMS groupid (grpid): 320
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
+101.264610290527	2750.7802734375	0.33
+103.05460357666	25212.22265625	3.05
+120.081024169922	825684.1875	100
+134.044647216797	5622.82958984375	0.68
+143.130569458008	2861.20629882812	0.35
+157.364059448242	2556.23803710938	0.31
+196.631576538086	2650.54321289062	0.32
+239.329803466797	2676.6943359375	0.32
+
+RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469
+AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942
+XCMS groupid (grpid): 320
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 10
+PK$PEAK: m/z int. rel.int.
+103.054763793945	34028.828125	3.95
+119.951507568359	2629.16333007812	0.31
+120.081024169922	861520.9375	100
+134.045181274414	4133.95068359375	0.48
+150.797470092773	2805.65991210938	0.33
+153.656585693359	2774.79541015625	0.32
+153.720336914062	3543.21435546875	0.41
+189.584426879883	3025.72802734375	0.35
+221.813919067383	2534.84301757812	0.29
+267.996520996094	2868.07666015625	0.33
+
+RECORD_TITLE: MZ:285.0824 | RT:83.4 | grpid:329 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 285.082427978516
+AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
+XCMS groupid (grpid): 329
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 14
+PK$PEAK: m/z int. rel.int.
+103.039367675781	34832.5	1.31
+110.035171508789	114180.3125	4.3
+110.071548461914	6402.4853515625	0.24
+115.039337158203	143172.0625	5.39
+115.047416687012	6747.39404296875	0.25
+116.07063293457	4897.9365234375	0.18
+128.045608520508	31904.515625	1.2
+133.0107421875	3597.33544921875	0.14
+133.049575805664	164647.703125	6.2
+136.014129638672	190198.140625	7.16
+142.105499267578	4813.17431640625	0.18
+153.040679931641	2656807.5	100
+154.024673461914	285199.78125	10.73
+154.037857055664	4174.63427734375	0.16
+
+RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 285.082458496094
+AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
+XCMS groupid (grpid): 329
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
+103.039260864258	28734.193359375	1.33
+110.035217285156	91303.421875	4.22
+110.071723937988	13147.5751953125	0.61
+115.039222717285	115791.296875	5.35
+128.045837402344	25904.94140625	1.2
+133.049606323242	146196.078125	6.76
+136.014099121094	173105.734375	8
+141.1025390625	4594.5947265625	0.21
+153.040664672852	2162515.5	100
+154.024627685547	236670.3125	10.94
+154.037643432617	3128.84204101562	0.14
+
+RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125
+AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
+XCMS groupid (grpid): 329
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 14
+PK$PEAK: m/z int. rel.int.
+102.877166748047	11391.2080078125	0.29
+103.039733886719	70818.046875	1.77
+108.379875183105	10036.453125	0.25
+110.035354614258	195952.484375	4.91
+115.039245605469	235067.4375	5.89
+128.045989990234	15684.4697265625	0.39
+133.049682617188	278702.75	6.98
+136.014266967773	390351.4375	9.78
+153.040725708008	3993260.75	100
+154.024703979492	390008.625	9.77
+169.74462890625	11478.4873046875	0.29
+276.099914550781	12241.7314453125	0.31
+283.922821044922	10031.16015625	0.25
+301.9716796875	10684.52734375	0.27
+
+RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672
+AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
+XCMS groupid (grpid): 332
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
+111.116577148438	2635.97485351562	3.74
+113.805793762207	2529.7333984375	3.59
+127.086990356445	3527.62426757812	5
+160.03483581543	3110.06176757812	4.41
+176.903930664062	2737.58935546875	3.88
+194.251007080078	2985.20288085938	4.23
+200.040542602539	2946.06127929688	4.18
+214.034713745117	5480.310546875	7.77
+230.111846923828	3778.5263671875	5.36
+269.040222167969	2981.3544921875	4.23
+287.050201416016	70541.3828125	100
+304.021636962891	2973.06982421875	4.21
+
+RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625
+AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
+XCMS groupid (grpid): 346
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 17
+PK$PEAK: m/z int. rel.int.
+112.08748626709	146886.8125	0.82
+112.094039916992	21488.705078125	0.12
+113.071746826172	19570.8203125	0.11
+114.102615356445	20782.029296875	0.12
+115.087265014648	22572.4765625	0.13
+116.070877075195	1167010.625	6.51
+118.086471557617	17936758	100
+130.088272094727	18935.30078125	0.11
+130.097534179688	535976.9375	2.99
+157.108123779297	159862.4375	0.89
+158.092407226562	499801.9375	2.79
+173.093551635742	16882.005859375	0.09
+175.118896484375	6728599.5	37.51
+248.061279296875	26782.0078125	0.15
+287.312866210938	15858.4033203125	0.09
+303.088562011719	14864.9921875	0.08
+309.474395751953	14699.423828125	0.08
+
+RECORD_TITLE: MZ:294.1542 | RT:92.7 | grpid:350 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 294.154174804688
+AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
+XCMS groupid (grpid): 350
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 34
+PK$PEAK: m/z int. rel.int.
+100.039588928223	12116.9365234375	2.56
+100.112373352051	6914.2412109375	1.46
+110.096420288086	3424.94165039062	0.72
+110.853393554688	3369.05786132812	0.71
+112.039672851562	32027.3125	6.77
+116.107368469238	41405.6015625	8.75
+127.03923034668	60730.89453125	12.83
+128.107162475586	40561.765625	8.57
+132.092514038086	5388.255859375	1.14
+132.102005004883	103454.9296875	21.86
+138.055130004883	7344.48583984375	1.55
+140.10693359375	11811.27734375	2.5
+143.057556152344	38482.171875	8.13
+144.065277099609	4361.083984375	0.92
+144.101852416992	68717.4140625	14.52
+145.049713134766	5195.7734375	1.1
+152.107177734375	3686.92651367188	0.78
+156.06575012207	4761.87841796875	1.01
+161.068206787109	44467.93359375	9.4
+164.107070922852	20499.1796875	4.33
+168.101623535156	15432.5830078125	3.26
+170.117691040039	17919.076171875	3.79
+174.113311767578	5293.681640625	1.12
+182.11735534668	6294.22216796875	1.33
+194.117630004883	5075.8837890625	1.07
+196.058380126953	3165.51000976562	0.67
+210.112579345703	24667.384765625	5.21
+212.128082275391	115336.734375	24.38
+230.138565063477	473169.375	100
+240.122009277344	3350.65454101562	0.71
+248.149124145508	63486.26171875	13.42
+258.133422851562	269774.625	57.01
+276.144012451172	289220.21875	61.12
+283.004730224609	3476.09790039062	0.73
+
+RECORD_TITLE: MZ:294.1543 | RT:92.7 | grpid:350 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 294.154296875
+AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
+XCMS groupid (grpid): 350
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 49
+PK$PEAK: m/z int. rel.int.
+100.039855957031	11945.4833984375	2.27
+100.11254119873	3537.12866210938	0.67
+101.024070739746	3956.35595703125	0.75
+103.039573669434	2966.87817382812	0.56
+109.028465270996	5073.76904296875	0.96
+110.060562133789	12437.3388671875	2.36
+110.097053527832	4487.48828125	0.85
+111.044372558594	17267.955078125	3.28
+111.381683349609	3390.00854492188	0.64
+112.039657592773	63292.5859375	12.01
+112.559852600098	3083.8427734375	0.59
+114.055534362793	7010.8505859375	1.33
+125.04761505127	3223.23876953125	0.61
+126.055030822754	7347.9443359375	1.39
+126.091453552246	4696.2109375	0.89
+127.039024353027	94030.3828125	17.84
+127.134880065918	3145.29052734375	0.6
+128.107070922852	68264.796875	12.95
+132.101989746094	179045.65625	33.98
+138.054534912109	13677.5537109375	2.6
+140.106857299805	13554.361328125	2.57
+143.057662963867	73734.296875	13.99
+144.102035522461	66228.953125	12.57
+145.049575805664	21716.580078125	4.12
+152.107208251953	5472.5517578125	1.04
+156.065551757812	18423.76953125	3.5
+158.119232177734	3554.89721679688	0.67
+161.068344116211	90903.25	17.25
+164.106948852539	18641.60546875	3.54
+166.049179077148	4754.61181640625	0.9
+166.122314453125	7161.84716796875	1.36
+168.101852416992	19549.287109375	3.71
+169.073394775391	4109.31298828125	0.78
+170.117279052734	17377.267578125	3.3
+174.112106323242	3960.05908203125	0.75
+182.117858886719	6982.83203125	1.33
+184.059997558594	6152.68310546875	1.17
+194.117279052734	18366.19921875	3.49
+202.070388793945	6409.5205078125	1.22
+210.112426757812	56363.68359375	10.7
+212.127944946289	157259.921875	29.84
+217.009780883789	3030.94580078125	0.58
+220.081756591797	25174.337890625	4.78
+221.114456176758	3178.37231445312	0.6
+230.138610839844	526945.9375	100
+248.148956298828	50961.2109375	9.67
+258.133422851562	429868.0625	81.58
+263.925018310547	2871.33056640625	0.54
+276.143981933594	370881.4375	70.38
+
+RECORD_TITLE: MZ:294.1543 | RT:92.7 | grpid:350 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
+AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
+XCMS groupid (grpid): 350
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 17
+PK$PEAK: m/z int. rel.int.
+112.03931427002	4738.89697265625	8.46
+127.039451599121	6637.46044921875	11.85
+128.106857299805	4131.669921875	7.38
+132.102157592773	16244.3935546875	29
+143.057373046875	4329.37890625	7.73
+144.101577758789	4709.18310546875	8.41
+156.065139770508	3411.55810546875	6.09
+161.068740844727	3975.96484375	7.1
+195.074645996094	6018.2216796875	10.74
+210.112716674805	4323.24609375	7.72
+212.128311157227	14840.1083984375	26.49
+230.138580322266	55673.28515625	99.39
+248.148101806641	5323.71923828125	9.5
+258.134094238281	56012.828125	100
+276.144348144531	39232.16796875	70.04
+294.142822265625	3321.01489257812	5.93
+301.394378662109	2792.884765625	4.99
+
+RECORD_TITLE: MZ:294.1443 | RT:127 | grpid:350 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 294.144256591797
+AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
+XCMS groupid (grpid): 350
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 17
+PK$PEAK: m/z int. rel.int.
+101.071441650391	34816.140625	3.33
+102.055137634277	4712.90234375	0.45
+103.054664611816	28540.345703125	2.73
+105.877639770508	3483.6708984375	0.33
+118.829322814941	2945.64819335938	0.28
+120.081039428711	1047091.5625	100
+130.050003051758	433653.25	41.42
+131.049209594727	25237.34765625	2.41
+132.102310180664	2949.71630859375	0.28
+147.076416015625	379692.59375	36.26
+165.101943969727	35044.9296875	3.35
+186.090667724609	3819.80444335938	0.36
+209.704132080078	2813.90551757812	0.27
+242.080108642578	3713.76049804688	0.35
+260.091583251953	6231.1533203125	0.6
+277.118194580078	13311.5361328125	1.27
+294.144134521484	15787.435546875	1.51
+
+RECORD_TITLE: MZ:294.1542 | RT:92.9 | grpid:350 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 294.154235839844
+AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
+XCMS groupid (grpid): 350
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 34
+PK$PEAK: m/z int. rel.int.
+100.039581298828	6100.62353515625	1.43
+100.112480163574	6374.77783203125	1.5
+103.039588928223	3076.25048828125	0.72
+109.442352294922	3162.3955078125	0.74
+110.096412658691	5111.01220703125	1.2
+112.039413452148	31784.515625	7.46
+115.986106872559	2768.38891601562	0.65
+116.107551574707	32657.869140625	7.67
+124.038887023926	3240.6171875	0.76
+127.039138793945	61893.71484375	14.53
+128.107269287109	42391.6171875	9.95
+132.102035522461	104086	24.44
+138.054885864258	5146.638671875	1.21
+140.106323242188	5272.39208984375	1.24
+142.452301025391	2796.87426757812	0.66
+143.057632446289	31923.705078125	7.5
+144.066101074219	4150.6162109375	0.97
+144.101867675781	65890.5859375	15.47
+145.049545288086	5817.22314453125	1.37
+161.068267822266	47137.53125	11.07
+164.106918334961	18073.5703125	4.24
+168.101837158203	6165.30078125	1.45
+170.117248535156	7225.15380859375	1.7
+182.117706298828	5637.47509765625	1.32
+194.117568969727	5011.36083984375	1.18
+202.351867675781	2861.6162109375	0.67
+210.11311340332	30784.28515625	7.23
+210.129669189453	3687.68139648438	0.87
+212.128311157227	111181.453125	26.11
+230.138687133789	425898.21875	100
+235.040023803711	3332.52368164062	0.78
+248.149322509766	52210.234375	12.26
+258.133483886719	255259.734375	59.93
+276.143981933594	275148.625	64.6
+
+RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
+AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
+XCMS groupid (grpid): 350
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 46
+PK$PEAK: m/z int. rel.int.
+100.039398193359	6943.6611328125	1.37
+100.112838745117	3517.724609375	0.69
+108.044715881348	5075.48486328125	1
+109.028762817383	3518.97973632812	0.69
+110.060173034668	5335.84228515625	1.05
+111.044456481934	7202.50927734375	1.42
+112.039627075195	69982.8828125	13.77
+114.054962158203	7522.70703125	1.48
+115.038757324219	3757.9150390625	0.74
+116.107208251953	5378.05078125	1.06
+118.049652099609	3018.99682617188	0.59
+122.060455322266	4224.17333984375	0.83
+125.048110961914	3349.43823242188	0.66
+126.054931640625	6800.45947265625	1.34
+126.091926574707	2745.97192382812	0.54
+127.039161682129	68500.3046875	13.48
+128.107284545898	68840.234375	13.55
+132.101989746094	188093.140625	37.02
+138.054840087891	17720.330078125	3.49
+138.091400146484	3979.52783203125	0.78
+140.107070922852	13942.1748046875	2.74
+143.057708740234	73909.4765625	14.55
+144.101989746094	65417.16796875	12.88
+145.049468994141	14035.1279296875	2.76
+152.106552124023	6772.66015625	1.33
+156.065856933594	23545.328125	4.63
+161.068115234375	80188.5546875	15.78
+163.074829101562	3530.64184570312	0.69
+164.107452392578	33111.4296875	6.52
+166.049087524414	5023.00244140625	0.99
+166.122802734375	5457.59716796875	1.07
+168.102172851562	22264.28515625	4.38
+170.117309570312	23073.28125	4.54
+174.076141357422	5431.16455078125	1.07
+174.112564086914	5989.57080078125	1.18
+182.117980957031	15173.0595703125	2.99
+184.060440063477	6674.87646484375	1.31
+194.117584228516	16448.00390625	3.24
+202.071670532227	4120.669921875	0.81
+210.112442016602	43590.50390625	8.58
+212.128082275391	145393.953125	28.62
+220.082168579102	22131.724609375	4.36
+230.138656616211	508058.0625	100
+248.149200439453	51917.765625	10.22
+258.133483886719	443114.375	87.22
+276.143981933594	392024.59375	77.16
+
+RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 294.154327392578
+AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
+XCMS groupid (grpid): 350
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 20
+PK$PEAK: m/z int. rel.int.
+112.039344787598	5124.46142578125	7.47
+122.517807006836	3088.34252929688	4.5
+127.0390625	6232.49560546875	9.08
+128.106292724609	3349.68432617188	4.88
+132.102005004883	17221.03125	25.09
+133.426742553711	2583.19848632812	3.76
+144.101837158203	4300.341796875	6.26
+156.06510925293	2784.90234375	4.06
+161.068069458008	11421.27734375	16.64
+165.475692749023	2766.2021484375	4.03
+195.074188232422	4445.84375	6.48
+210.114395141602	3170.66162109375	4.62
+212.128158569336	17339.98828125	25.26
+230.138610839844	68642.265625	100
+248.149459838867	5197.986328125	7.57
+258.133483886719	52082.61328125	75.88
+268.423004150391	3287.80078125	4.79
+276.143981933594	43785.77734375	63.79
+294.142303466797	5570.93115234375	8.12
+308.502807617188	3742.28930664062	5.45
+
+RECORD_TITLE: MZ:294.1442 | RT:127.2 | grpid:350 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 294.144195556641
+AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454
+XCMS groupid (grpid): 350
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 16
+PK$PEAK: m/z int. rel.int.
+101.071395874023	30196.458984375	3.01
+103.05460357666	36452.20703125	3.64
+115.028816223145	2923.4765625	0.29
+120.081039428711	1002720.9375	100
+130.050003051758	433036.09375	43.19
+131.048980712891	21612.560546875	2.16
+147.076400756836	370422.4375	36.94
+148.075744628906	3277.36889648438	0.33
+165.102447509766	32359.7734375	3.23
+236.737213134766	3216.35913085938	0.32
+239.283920288086	3512.80200195312	0.35
+242.080612182617	4410.763671875	0.44
+259.107482910156	2916.66284179688	0.29
+260.092193603516	4195.158203125	0.42
+277.117889404297	16811.05078125	1.68
+294.143859863281	18521.876953125	1.85
+
+RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 295.128387451172
+AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
+XCMS groupid (grpid): 353
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 14
+PK$PEAK: m/z int. rel.int.
+102.055305480957	141662.953125	1.78
+103.047660827637	9096.5048828125	0.11
+103.054672241211	264597.71875	3.33
+120.08097076416	7940314	100
+130.049926757812	186572.046875	2.35
+131.049392700195	38053.90234375	0.48
+138.368667602539	5218.921875	0.07
+148.060348510742	534400.8125	6.73
+186.091201782227	6964.56787109375	0.09
+249.122787475586	20288.796875	0.26
+260.092071533203	5487.70556640625	0.07
+277.120513916016	6250.375	0.08
+288.727630615234	5923.0712890625	0.07
+295.12841796875	60264.61328125	0.76
+
+RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016
+AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203
+XCMS groupid (grpid): 353
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
+102.055358886719	142350.5625	1.73
+103.047714233398	7654.904296875	0.09
+103.054664611816	271591.96875	3.3
+120.080993652344	8218329	100
+130.049957275391	210526.734375	2.56
+131.049209594727	34446.6640625	0.42
+148.060363769531	533971.5625	6.5
+148.891082763672	5547.021484375	0.07
+177.852951049805	5688.75244140625	0.07
+249.123413085938	14290.17578125	0.17
+256.870849609375	6559.6240234375	0.08
+295.129028320312	57312.61328125	0.7
+
+RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
+AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
+XCMS groupid (grpid): 354
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 28
+PK$PEAK: m/z int. rel.int.
+104.107414245605	113404.828125	96.9
+115.257781982422	2642.28344726562	2.26
+118.906105041504	2871.60009765625	2.45
+120.003547668457	6084.94970703125	5.2
+123.053253173828	3333.92529296875	2.85
+124.03678894043	3061.91870117188	2.62
+130.049224853516	2935.35913085938	2.51
+134.018844604492	117029.3671875	100
+151.047866821289	28315.765625	24.2
+151.084808349609	5592.81689453125	4.78
+152.031631469727	37479.58203125	32.03
+164.930252075195	31731.31640625	27.11
+169.058502197266	35980.2578125	30.74
+169.094802856445	6438.44775390625	5.5
+169.885345458984	2605.5	2.23
+170.042297363281	3210.34887695312	2.74
+178.946014404297	3806.83520507812	3.25
+180.001739501953	3170.61328125	2.71
+180.903701782227	14680.2548828125	12.54
+191.078903198242	3137.82885742188	2.68
+229.981872558594	2980.67016601562	2.55
+238.989120483398	22953.4921875	19.61
+253.079711914062	4649.15576171875	3.97
+263.061492919922	3608.7255859375	3.08
+280.090270996094	10559.1611328125	9.02
+281.073272705078	3693.57568359375	3.16
+298.067657470703	6471.38916015625	5.53
+298.096527099609	23370.763671875	19.97
+
+RECORD_TITLE: MZ:296.0656 | RT:42.4 | grpid:354 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 296.065551757812
+AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
+XCMS groupid (grpid): 354
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 17
+PK$PEAK: m/z int. rel.int.
+104.107582092285	12656.6298828125	16.59
+110.071670532227	76296.015625	100
+128.03190612793	11512.23828125	15.09
+133.762710571289	3047.94458007812	3.99
+136.075790405273	21574.76171875	28.28
+136.085235595703	3742.28735351562	4.9
+137.079330444336	24230.166015625	31.76
+156.077331542969	11290.4443359375	14.8
+170.32341003418	2779.20581054688	3.64
+177.031875610352	2798.62231445312	3.67
+181.108383178711	12241.56640625	16.04
+196.959823608398	2773.84155273438	3.64
+209.103637695312	5807.6396484375	7.61
+211.106033325195	3517.22680664062	4.61
+274.146240234375	3613.0380859375	4.74
+280.127960205078	4497.24267578125	5.89
+298.135314941406	24276.166015625	31.82
+
+RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
+AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
+XCMS groupid (grpid): 354
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 25
+PK$PEAK: m/z int. rel.int.
+102.501098632812	2634.53149414062	2.76
+104.107406616211	78233.4765625	82
+104.779418945312	2619.09838867188	2.75
+120.003631591797	12038.4755859375	12.62
+123.053741455078	3649.71142578125	3.83
+124.959274291992	3187.64526367188	3.34
+134.018905639648	95404.9453125	100
+151.04768371582	45033.75	47.2
+151.083587646484	11767.1416015625	12.33
+152.031875610352	34158.91796875	35.8
+164.930053710938	26157.40234375	27.42
+168.170883178711	2864.22802734375	3
+169.058334350586	41951.765625	43.97
+169.094284057617	5771.51220703125	6.05
+180.001739501953	3173.91796875	3.33
+180.904067993164	15171.927734375	15.9
+233.934051513672	3479.39086914062	3.65
+235.103302001953	3239.46142578125	3.4
+238.991271972656	14557.9658203125	15.26
+253.078491210938	6074.93798828125	6.37
+280.08935546875	5121.08447265625	5.37
+281.074127197266	13575.4345703125	14.23
+298.067443847656	8395.75	8.8
+298.100677490234	33910.890625	35.54
+298.133453369141	5547.06982421875	5.81
+
+RECORD_TITLE: MZ:296.0656 | RT:43.3 | grpid:354 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 296.065582275391
+AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
+XCMS groupid (grpid): 354
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
+103.752471923828	3372.3203125	1.13
+104.107315063477	3889.2138671875	1.31
+105.110206604004	4535.83447265625	1.52
+110.07152557373	26736.4453125	8.97
+116.04727935791	24896.80078125	8.35
+119.049240112305	42550.78515625	14.28
+121.065811157227	4205.6630859375	1.41
+136.075759887695	298005.65625	100
+160.036758422852	33066.51953125	11.1
+197.080413818359	3280.55688476562	1.1
+229.070083618164	5290.5830078125	1.78
+297.119445800781	5748.119140625	1.93
+
+RECORD_TITLE: MZ:302.1707 | RT:88.9 | grpid:369 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 302.170684814453
+AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
+XCMS groupid (grpid): 369
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
+111.092300415039	3345.74462890625	0.99
+114.091567993164	2964.439453125	0.88
+116.070907592773	338258.5	100
+159.112579345703	52160.83984375	15.42
+161.510787963867	2920.07788085938	0.86
+167.082427978516	3902.92211914062	1.15
+171.076644897461	5985.89404296875	1.77
+185.092422485352	12815.69921875	3.79
+187.107772827148	19796.359375	5.85
+203.102493286133	107000.6796875	31.63
+213.087478637695	12012.677734375	3.55
+269.900512695312	3120.37036132812	0.92
+
+RECORD_TITLE: MZ:302.1707 | RT:88.9 | grpid:369 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 302.170715332031
+AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
+XCMS groupid (grpid): 369
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 15
+PK$PEAK: m/z int. rel.int.
+111.091789245605	4032.9169921875	1.2
+116.070877075195	335223.84375	100
+144.715606689453	2890.23486328125	0.86
+146.728607177734	3216.869140625	0.96
+157.096328735352	2906.3671875	0.87
+159.112747192383	53204.73046875	15.87
+167.081085205078	4721.88037109375	1.41
+185.092727661133	6107.53857421875	1.82
+185.409088134766	2896.890625	0.86
+187.107727050781	18806.53515625	5.61
+188.189697265625	3081.72094726562	0.92
+189.086227416992	25625.54296875	7.64
+203.102386474609	84135.125	25.1
+213.08723449707	7243.43408203125	2.16
+284.158935546875	3037.86303710938	0.91
+
+RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719
+AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
+XCMS groupid (grpid): 369
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
+111.537490844727	2589.2255859375	0.65
+116.070930480957	399363.4375	100
+120.955596923828	2879.787109375	0.72
+128.070510864258	3172.29931640625	0.79
+159.112930297852	57991.0546875	14.52
+167.08186340332	4477.3642578125	1.12
+171.076034545898	2725.41967773438	0.68
+185.092102050781	5634.4248046875	1.41
+187.108093261719	27319.478515625	6.84
+203.102722167969	98053.7265625	24.55
+213.085845947266	4722.02392578125	1.18
+
+RECORD_TITLE: MZ:302.1707 | RT:89.1 | grpid:369 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 302.170745849609
+AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
+XCMS groupid (grpid): 369
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 15
+PK$PEAK: m/z int. rel.int.
+106.602005004883	2616.6298828125	1.08
+107.888076782227	2649.7861328125	1.09
+116.070938110352	242279.421875	100
+123.994163513184	2919.2646484375	1.2
+144.969955444336	3509.31982421875	1.45
+159.112731933594	39509.015625	16.31
+163.092956542969	2640.06762695312	1.09
+167.081405639648	2648.91552734375	1.09
+185.092712402344	10590.4658203125	4.37
+187.108139038086	16131.1796875	6.66
+189.086410522461	20154.86328125	8.32
+203.102783203125	69475.5	28.68
+207.951904296875	2900.83618164062	1.2
+213.087280273438	3746.56909179688	1.55
+218.32536315918	3366.72143554688	1.39
+
+RECORD_TITLE: MZ:303.1658 | RT:61.4 | grpid:373 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 303.165832519531
+AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
+XCMS groupid (grpid): 373
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 45
+PK$PEAK: m/z int. rel.int.
+101.071495056152	17276.505859375	15.08
+102.055053710938	4332.97802734375	3.78
+110.024024963379	81759.390625	71.36
+113.107894897461	2976.39038085938	2.6
+124.039588928223	5228.74755859375	4.56
+127.050140380859	4493.58642578125	3.92
+129.066146850586	4715.2890625	4.12
+129.102722167969	12039.0185546875	10.51
+130.050018310547	114568.8828125	100
+131.045211791992	20917.966796875	18.26
+131.117706298828	5351.33544921875	4.67
+138.018890380859	4971.95068359375	4.34
+138.091522216797	13621.6669921875	11.89
+141.065841674805	13160.8203125	11.49
+141.102478027344	16366.97265625	14.29
+145.05989074707	3522.09521484375	3.07
+147.07633972168	64195.5078125	56.03
+152.03401184082	4655.56005859375	4.06
+152.071136474609	4296.41552734375	3.75
+155.04541015625	3915.62890625	3.42
+155.117568969727	3497.94213867188	3.05
+156.029052734375	95058.7421875	82.97
+156.040878295898	5310.615234375	4.64
+157.097412109375	6664.33056640625	5.82
+158.092910766602	2864.17456054688	2.5
+169.061050415039	6040.8154296875	5.27
+170.044723510742	59939.75	52.32
+172.071823120117	14756.267578125	12.88
+173.055633544922	94156.171875	82.18
+180.238861083984	3058.84375	2.67
+182.129089355469	4343.21923828125	3.79
+183.112991333008	38053.1640625	33.21
+186.087554931641	6614.74169921875	5.77
+187.071060180664	55252.01171875	48.23
+190.082153320312	77407.0625	67.56
+198.078338623047	3355.89111328125	2.93
+199.10774230957	6823.1240234375	5.96
+200.139297485352	6599.74755859375	5.76
+204.097793579102	66165.609375	57.75
+211.108001708984	16332.0712890625	14.26
+224.081451416016	4773.82568359375	4.17
+228.134613037109	17541.95703125	15.31
+241.117919921875	5677.2734375	4.96
+258.145751953125	11240.6552734375	9.81
+261.076507568359	6831.46142578125	5.96
+
+RECORD_TITLE: MZ:303.1658 | RT:61.4 | grpid:373 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 303.165802001953
+AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
+XCMS groupid (grpid): 373
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 43
+PK$PEAK: m/z int. rel.int.
+101.071464538574	18367.666015625	14.33
+110.024108886719	13310.111328125	10.38
+113.071151733398	16702.12890625	13.03
+113.161529541016	2648.88256835938	2.07
+115.050575256348	5107.8056640625	3.98
+116.071304321289	2816.13061523438	2.2
+118.086700439453	33100.30078125	25.82
+124.039344787598	21477.953125	16.76
+124.075965881348	7333.05419921875	5.72
+127.086776733398	54203.52734375	42.29
+129.102584838867	12142.318359375	9.47
+133.023803710938	3002.11206054688	2.34
+138.091400146484	15838.521484375	12.36
+140.08203125	14969.40234375	11.68
+141.056686401367	3076.06030273438	2.4
+141.065719604492	26157.06640625	20.41
+141.102096557617	53816.90234375	41.98
+143.1181640625	3417.8017578125	2.67
+152.070373535156	20424.6953125	15.93
+153.474487304688	2844.90942382812	2.22
+155.118179321289	11238.673828125	8.77
+158.092330932617	34016.0859375	26.54
+168.076934814453	19587.78515625	15.28
+169.060928344727	6712.3115234375	5.24
+169.097106933594	42549.7109375	33.19
+171.112716674805	4113.38818359375	3.21
+175.108016967773	13872.77734375	10.82
+182.129089355469	78670.0703125	61.37
+183.113021850586	117829.09375	91.92
+186.087295532227	12032.458984375	9.39
+186.123550415039	128183.890625	100
+189.123977661133	6138.59228515625	4.79
+199.107192993164	13898.8974609375	10.84
+200.139785766602	15480.9384765625	12.08
+210.124496459961	7106.892578125	5.54
+211.108840942383	13279.701171875	10.36
+214.119567871094	4215.654296875	3.29
+223.107803344727	20013.376953125	15.61
+227.10319519043	5454.65087890625	4.26
+249.111709594727	3236.0263671875	2.52
+269.112640380859	21471.349609375	16.75
+285.155151367188	33509.90625	26.14
+293.368133544922	3520.171875	2.75
+
+RECORD_TITLE: MZ:303.0948 | RT:105.5 | grpid:373 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234
+AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046
+XCMS groupid (grpid): 373
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 20
+PK$PEAK: m/z int. rel.int.
+110.024101257324	4604.99267578125	1.29
+110.07202911377	3307.8427734375	0.92
+116.034477233887	19055.865234375	5.32
+127.050285339355	7118.84375	1.99
+133.060852050781	331211.375	92.43
+142.062789916992	14160.0458984375	3.95
+143.117950439453	358323.28125	100
+155.044998168945	6660.64794921875	1.86
+156.026748657227	133477.0625	37.25
+171.11262512207	34712.3984375	9.69
+188.06819152832	29936.05859375	8.35
+204.06315612793	17424.74609375	4.86
+223.108306884766	5881.2578125	1.64
+233.237411499023	3240.14697265625	0.9
+240.134765625	3662.93994140625	1.02
+246.145904541016	3731.08740234375	1.04
+266.815307617188	3664.97534179688	1.02
+300.143127441406	3281.59790039062	0.92
+303.095092773438	61232.3671875	17.09
+303.130859375	14230.2265625	3.97
+
+RECORD_TITLE: MZ:303.0948 | RT:105.5 | grpid:373 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234
+AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046
+XCMS groupid (grpid): 373
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 26
+PK$PEAK: m/z int. rel.int.
+110.023574829102	11016.3857421875	2.99
+110.071388244629	3747.73095703125	1.02
+116.03441619873	21938.626953125	5.96
+118.376136779785	2806.47827148438	0.76
+123.772552490234	2964.31640625	0.8
+127.050338745117	7293.83837890625	1.98
+133.060852050781	290731.1875	78.92
+142.062759399414	12910.2421875	3.5
+143.117919921875	368379.6875	100
+144.076751708984	4025.7939453125	1.09
+155.045227050781	18109.939453125	4.92
+156.026641845703	114185.203125	31
+171.113159179688	19947.521484375	5.41
+172.071929931641	5298.69873046875	1.44
+188.068435668945	35821.4296875	9.72
+189.123565673828	3595.55395507812	0.98
+204.063095092773	19359.33203125	5.26
+208.456588745117	3086.19995117188	0.84
+223.107849121094	15110.73828125	4.1
+223.662109375	3248.54150390625	0.88
+224.804077148438	2972.18481445312	0.81
+227.103210449219	3639.86059570312	0.99
+240.131469726562	3783.43115234375	1.03
+246.144180297852	3886.61254882812	1.06
+303.094879150391	68342.453125	18.55
+303.131011962891	13898.3095703125	3.77
+
+RECORD_TITLE: MZ:303.0947 | RT:105.5 | grpid:373 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 303.0947265625
+AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046
+XCMS groupid (grpid): 373
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 19
+PK$PEAK: m/z int. rel.int.
+110.023948669434	15201.4501953125	6.73
+116.03434753418	13027.6708984375	5.77
+121.198669433594	2637.90063476562	1.17
+127.050224304199	13173.5556640625	5.83
+132.101989746094	6252.3115234375	2.77
+133.060836791992	186786	82.67
+142.062683105469	11634.7998046875	5.15
+143.117935180664	225949.796875	100
+155.044845581055	11967.857421875	5.3
+156.026672363281	111025.0234375	49.14
+171.112991333008	21383.33984375	9.46
+172.072387695312	5797.5126953125	2.57
+188.06803894043	34639.9375	15.33
+204.063125610352	12687.8671875	5.62
+223.106781005859	11206.4306640625	4.96
+240.134368896484	3921.88525390625	1.74
+259.108093261719	2812.29614257812	1.24
+303.094757080078	60774.92578125	26.9
+303.131896972656	13393.4365234375	5.93
+
+RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688
+AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
+XCMS groupid (grpid): 373
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 41
+PK$PEAK: m/z int. rel.int.
+101.071395874023	18300.72265625	14.83
+110.023971557617	88799.8046875	71.98
+110.071678161621	4078.85327148438	3.31
+113.108039855957	4713.57666015625	3.82
+124.075775146484	4389.90283203125	3.56
+127.050109863281	4293.4560546875	3.48
+129.065963745117	4180.9111328125	3.39
+129.102508544922	11941.1533203125	9.68
+130.049957275391	123366.5	100
+131.045059204102	29113.298828125	23.6
+131.118392944336	12747.1845703125	10.33
+138.091598510742	18277.814453125	14.82
+141.065948486328	7267.92138671875	5.89
+141.102569580078	16653.923828125	13.5
+147.076400756836	62051.40625	50.3
+152.033843994141	5171.01904296875	4.19
+152.070327758789	4126.0048828125	3.34
+155.045593261719	5225.84326171875	4.24
+155.118270874023	7250.77001953125	5.88
+156.029037475586	113651.671875	92.13
+157.097305297852	11774.015625	9.54
+169.060745239258	11740.919921875	9.52
+169.234603881836	2946.80346679688	2.39
+170.044723510742	57504.55078125	46.61
+172.071853637695	12358.83984375	10.02
+173.055679321289	109214.0390625	88.53
+182.128372192383	23088.28125	18.72
+183.112823486328	70923.25	57.49
+186.08821105957	6221.98974609375	5.04
+187.071319580078	66795.359375	54.14
+190.082260131836	98184.53125	79.59
+199.106979370117	6042.24609375	4.9
+200.140121459961	12713.0029296875	10.31
+204.097839355469	68957.71875	55.9
+211.107452392578	22775.44140625	18.46
+224.080169677734	4738.3037109375	3.84
+226.79020690918	3202.00537109375	2.6
+228.13493347168	14781.4248046875	11.98
+258.145233154297	13773.197265625	11.16
+261.076416015625	4368.72607421875	3.54
+285.155242919922	5692.4150390625	4.61
+
+RECORD_TITLE: MZ:303.0948 | RT:106.6 | grpid:373 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 303.094757080078
+AC$CHROMATOGRAPHY: RETENTION_TIME 106.573314
+XCMS groupid (grpid): 373
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 22
+PK$PEAK: m/z int. rel.int.
+110.02392578125	14553.478515625	4.57
+115.762519836426	2732.40161132812	0.86
+116.034400939941	20459.330078125	6.43
+127.050415039062	5022.32373046875	1.58
+132.102035522461	5747.68408203125	1.81
+133.060852050781	271875.46875	85.43
+138.820343017578	2906.92578125	0.91
+142.062805175781	16348.48046875	5.14
+143.117935180664	318253.21875	100
+144.076812744141	3063.89331054688	0.96
+155.044738769531	12208.62109375	3.84
+156.026809692383	101227.3671875	31.81
+171.113189697266	26646.55859375	8.37
+172.071548461914	5300.23779296875	1.67
+188.068145751953	38924.30078125	12.23
+189.422637939453	3221.42138671875	1.01
+204.063247680664	21563.57421875	6.78
+223.10791015625	17075.767578125	5.37
+240.133682250977	5821.06689453125	1.83
+303.095336914062	63165.71484375	19.85
+303.131256103516	14183.5498046875	4.46
+305.864379882812	3475.26684570312	1.09
+
+RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
+AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
+XCMS groupid (grpid): 379
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 27
+PK$PEAK: m/z int. rel.int.
+102.055488586426	3576.6201171875	2.29
+106.050354003906	46062.7578125	29.46
+114.09162902832	24265.951171875	15.52
+116.034889221191	3464.34204101562	2.22
+116.070938110352	47780.54296875	30.56
+118.086624145508	18764.42578125	12
+120.065841674805	5843.3857421875	3.74
+125.10701751709	6236.45361328125	3.99
+143.081573486328	16498.578125	10.55
+145.061111450195	4047.91162109375	2.59
+155.11897277832	3734.548828125	2.39
+157.060852050781	18543.07421875	11.86
+159.112808227539	156353.765625	100
+161.092071533203	46908.3671875	30
+173.128387451172	70398.625	45.03
+175.071090698242	33748.87890625	21.58
+183.11262512207	4677.25048828125	2.99
+187.107650756836	12120.2392578125	7.75
+189.086807250977	20967.38671875	13.41
+193.081909179688	63796.453125	40.8
+201.123672485352	34563.19140625	22.11
+205.117584228516	26845.326171875	17.17
+208.270767211914	3350.55541992188	2.14
+255.378860473633	3034.83129882812	1.94
+276.966583251953	3468.1474609375	2.22
+304.058044433594	3342.54663085938	2.14
+304.39501953125	3399.11840820312	2.17
+
+RECORD_TITLE: MZ:306.1654 | RT:60.8 | grpid:379 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
+AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158
+XCMS groupid (grpid): 379
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 25
+PK$PEAK: m/z int. rel.int.
+106.050323486328	74894.4453125	61.29
+112.64949798584	2889.20166015625	2.36
+116.070846557617	37102.015625	30.36
+118.086418151855	6624.6845703125	5.42
+125.107727050781	4460.64892578125	3.65
+143.081680297852	16651.744140625	13.63
+155.118011474609	5382.689453125	4.41
+157.061019897461	29957.42578125	24.52
+159.113739013672	3697.47241210938	3.03
+161.092239379883	22938.021484375	18.77
+166.177749633789	2888.244140625	2.36
+171.077407836914	4816.36328125	3.94
+173.128509521484	108080.40625	88.45
+175.071166992188	53143.015625	43.49
+183.112609863281	5233.77685546875	4.28
+189.08740234375	17957.861328125	14.7
+193.082046508789	122190.5546875	100
+198.921890258789	3008.00170898438	2.46
+201.122833251953	43605.234375	35.69
+202.244415283203	3381.41357421875	2.77
+205.118576049805	14258.4404296875	11.67
+207.097396850586	3845.00024414062	3.15
+219.135238647461	3163.32836914062	2.59
+270.143188476562	3606.33642578125	2.95
+309.902038574219	3108.3212890625	2.54
+
+RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
+AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
+XCMS groupid (grpid): 381
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
+133.049545288086	5159.76806640625	0.38
+155.031463623047	6253.12939453125	0.46
+156.391296386719	3223.2578125	0.24
+174.132141113281	6437.02978515625	0.47
+175.02262878418	1363466.75	100
+193.032424926758	3446.2578125	0.25
+193.298492431641	2871.95751953125	0.21
+216.04899597168	22096.67578125	1.62
+307.064575195312	124718.9375	9.15
+
+RECORD_TITLE: MZ:307.0644 | RT:84.4 | grpid:381 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
+AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
+XCMS groupid (grpid): 381
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 10
+PK$PEAK: m/z int. rel.int.
+118.766929626465	2792.95947265625	0.22
+133.049179077148	4814.24609375	0.39
+155.032363891602	3902.88134765625	0.31
+173.128509521484	4659.6298828125	0.37
+174.131713867188	16377.5361328125	1.32
+175.022659301758	1243427.75	100
+194.809097290039	2825.58129882812	0.23
+216.04899597168	16765.642578125	1.35
+294.689575195312	3187.49096679688	0.26
+307.065185546875	100591.7265625	8.09
+
+RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
+XCMS groupid (grpid): 390
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 30
+PK$PEAK: m/z int. rel.int.
+101.071449279785	48478.1953125	3.65
+102.055252075195	7670.65087890625	0.58
+107.049453735352	45553.19921875	3.43
+118.064765930176	5521.37060546875	0.42
+119.049392700195	170980.6875	12.88
+129.102386474609	19331.947265625	1.46
+130.049987792969	634170.25	47.77
+130.086410522461	27528.513671875	2.07
+136.075744628906	1327431.125	100
+142.047698974609	4177.8212890625	0.31
+147.044296264648	79662.3125	6
+147.076385498047	580076.5625	43.7
+147.112426757812	29871.99609375	2.25
+164.070419311523	6033.85009765625	0.45
+165.054351806641	4315.41455078125	0.33
+171.076309204102	4954.19189453125	0.37
+181.097259521484	39991.01171875	3.01
+182.080657958984	3655.09594726562	0.28
+195.074569702148	17532.904296875	1.32
+202.086074829102	6956.16845703125	0.52
+208.992401123047	3394.27856445312	0.26
+213.083847045898	15632.0244140625	1.18
+248.093536376953	5122.92138671875	0.39
+258.075561523438	4643.25	0.35
+266.110534667969	46120.03125	3.47
+274.932250976562	3154.478515625	0.24
+276.086181640625	35498.7421875	2.67
+293.112335205078	16164.1708984375	1.22
+310.14013671875	39121.29296875	2.95
+310.173400878906	6785.9521484375	0.51
+
+RECORD_TITLE: MZ:310.1733 | RT:99.9 | grpid:390 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172
+AC$CHROMATOGRAPHY: RETENTION_TIME 99.89805
+XCMS groupid (grpid): 390
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
+110.155097961426	2676.5810546875	0.85
+112.037208557129	93422.6875	29.64
+128.505966186523	2817.84057617188	0.89
+136.075531005859	6109.5654296875	1.94
+140.068084716797	6223.75146484375	1.97
+150.052597045898	58786.20703125	18.65
+211.104736328125	10040.5458984375	3.19
+221.125839233398	5832.0478515625	1.85
+239.136581420898	117392.2734375	37.25
+304.273651123047	2863.95190429688	0.91
+310.173461914062	315141.34375	100
+
+RECORD_TITLE: MZ:310.1733 | RT:100.1 | grpid:390 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172
+AC$CHROMATOGRAPHY: RETENTION_TIME 100.10529
+XCMS groupid (grpid): 390
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 20
+PK$PEAK: m/z int. rel.int.
+112.037353515625	76872.484375	23.39
+122.226097106934	2590.57788085938	0.79
+136.075698852539	2975.9716796875	0.91
+140.068496704102	13813.8818359375	4.2
+150.052734375	64153.66796875	19.52
+150.443908691406	2979.03173828125	0.91
+152.053649902344	6134.9091796875	1.87
+161.502365112305	2828.345703125	0.86
+211.104782104492	17736.466796875	5.4
+221.125762939453	5041.767578125	1.53
+231.580581665039	2973.04028320312	0.9
+234.454711914062	2736.16625976562	0.83
+239.136474609375	120187.484375	36.57
+241.37614440918	3378.51806640625	1.03
+245.100341796875	3069.955078125	0.93
+250.42936706543	2767.24926757812	0.84
+283.275482177734	3348.0849609375	1.02
+292.165405273438	3616.77392578125	1.1
+310.173583984375	328608.09375	100
+332.187194824219	2774.29077148438	0.84
+
+RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 311.123199462891
+AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
+XCMS groupid (grpid): 391
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 22
+PK$PEAK: m/z int. rel.int.
+102.055458068848	76959.8515625	11.06
+107.049293518066	17190.248046875	2.47
+119.049499511719	59540.203125	8.55
+123.044303894043	60334.95703125	8.67
+125.070899963379	4262.61376953125	0.61
+130.049652099609	4640.02734375	0.67
+136.075744628906	696038.6875	100
+147.044006347656	43090.68359375	6.19
+148.060165405273	5060.16064453125	0.73
+148.084915161133	2965.43701171875	0.43
+153.065856933594	15198.3740234375	2.18
+159.057067871094	2885.26391601562	0.41
+165.054641723633	211866.109375	30.44
+182.081207275391	288312.28125	41.42
+192.803115844727	2815.35791015625	0.4
+202.085876464844	40063.30078125	5.76
+247.107452392578	215120.8125	30.91
+261.415008544922	3475.93676757812	0.5
+293.112396240234	32461.78125	4.66
+294.107330322266	3196.60620117188	0.46
+297.643768310547	3068.45141601562	0.44
+311.13720703125	3376.45483398438	0.49
+
+RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469
+AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
+XCMS groupid (grpid): 391
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 32
+PK$PEAK: m/z int. rel.int.
+102.055267333984	25959.181640625	1.56
+103.05436706543	7600.23388671875	0.46
+107.049491882324	6836.66650390625	0.41
+109.065208435059	5418.91796875	0.33
+119.049354553223	371885.4375	22.41
+120.052780151367	7634.90185546875	0.46
+121.065139770508	9486.77734375	0.57
+123.044273376465	666841.75	40.19
+130.049957275391	285675.53125	17.22
+131.053817749023	35711.140625	2.15
+136.075714111328	1659194.25	100
+137.061065673828	4383.38623046875	0.26
+137.079177856445	113667.5234375	6.85
+147.043991088867	318522.1875	19.2
+147.076293945312	62146.0859375	3.75
+148.047470092773	6516.5263671875	0.39
+148.080047607422	35857.18359375	2.16
+151.880661010742	4251.25390625	0.26
+165.054595947266	1321395.125	79.64
+166.294631958008	4826.2314453125	0.29
+182.081146240234	536583.5625	32.34
+202.086196899414	256501.421875	15.46
+202.100662231445	5722.71240234375	0.34
+208.105499267578	5755.10595703125	0.35
+212.064331054688	61784.80859375	3.72
+248.091522216797	136433.484375	8.22
+248.334350585938	4942.72265625	0.3
+250.001190185547	4457.26806640625	0.27
+275.164428710938	4258.0537109375	0.26
+290.621398925781	4374.6171875	0.26
+294.096374511719	93190.0859375	5.62
+311.131652832031	58676.25390625	3.54
+
+RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203
+AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158
+XCMS groupid (grpid): 391
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 26
+PK$PEAK: m/z int. rel.int.
+102.048942565918	4303.8115234375	0.76
+102.055313110352	74308.8984375	13.2
+107.049201965332	18898.404296875	3.36
+114.61727142334	2876.46118164062	0.51
+119.049339294434	51428.6875	9.13
+119.307312011719	3252.21557617188	0.58
+123.044212341309	51497.53125	9.15
+125.071250915527	6366.970703125	1.13
+134.996307373047	3666.89208984375	0.65
+136.075714111328	563078.1875	100
+147.043991088867	39670.6875	7.05
+153.065795898438	16919.931640625	3
+155.041900634766	2950.26489257812	0.52
+165.040451049805	6191.5	1.1
+165.054611206055	193864.90625	34.43
+173.486709594727	3112.88696289062	0.55
+182.081207275391	279716.875	49.68
+202.086212158203	43266.203125	7.68
+212.546920776367	3294.35961914062	0.59
+215.030548095703	2844.96044921875	0.51
+219.112503051758	3053.4462890625	0.54
+225.296691894531	3369.232421875	0.6
+247.107391357422	206649.390625	36.7
+266.758697509766	3608.98876953125	0.64
+293.114105224609	29779.12890625	5.29
+311.138702392578	3576.6796875	0.64
+
+RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203
+AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158
+XCMS groupid (grpid): 391
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 28
+PK$PEAK: m/z int. rel.int.
+102.055397033691	19171.626953125	2.03
+107.049255371094	4313.7041015625	0.46
+119.049407958984	234709.6875	24.8
+120.052795410156	13018.21875	1.38
+121.065002441406	12987.8896484375	1.37
+123.044296264648	365201.78125	38.58
+130.050018310547	172159.390625	18.19
+131.053527832031	22450.779296875	2.37
+136.075729370117	946540.9375	100
+137.060455322266	3380.46362304688	0.36
+137.079238891602	73919.7890625	7.81
+147.044006347656	192535.203125	20.34
+147.076248168945	30451.986328125	3.22
+148.079696655273	18641.900390625	1.97
+165.054626464844	735653.75	77.72
+176.294235229492	3482.40258789062	0.37
+182.081192016602	307750.375	32.51
+202.08625793457	142459.71875	15.05
+208.10578918457	6299.55322265625	0.67
+212.064117431641	20118.21875	2.13
+220.097061157227	4142.263671875	0.44
+246.04460144043	4092.14892578125	0.43
+247.108047485352	3668.5224609375	0.39
+248.091094970703	87041.5234375	9.2
+294.096649169922	58689.56640625	6.2
+311.13134765625	28442.384765625	3
+313.788848876953	3409.77734375	0.36
+320.026641845703	3267.57104492188	0.35
+
+RECORD_TITLE: MZ:313.1752 | RT:70.5 | grpid:397 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 313.175231933594
+AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
+XCMS groupid (grpid): 397
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
+101.695213317871	3385.59912109375	42.51
+123.04426574707	3538.955078125	44.44
+126.253456115723	3662.13037109375	45.98
+136.07536315918	5355.38623046875	67.25
+145.595932006836	3384.28491210938	42.5
+165.05485534668	7963.8818359375	100
+182.080932617188	4217.93798828125	52.96
+183.308929443359	3979.28833007812	49.97
+190.214126586914	3634.75854492188	45.64
+275.897308349609	4505.84912109375	56.58
+313.157958984375	4618.80029296875	58
+324.759063720703	3623.89794921875	45.5
+
+RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172
+AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
+XCMS groupid (grpid): 397
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
+101.525428771973	4244.95068359375	26.63
+119.048828125	4152.005859375	26.04
+123.043998718262	4032.08984375	25.29
+124.907073974609	4038.091796875	25.33
+130.359146118164	3944.45581054688	24.74
+136.075454711914	9064.216796875	56.86
+150.716735839844	4027.36254882812	25.26
+165.054809570312	15942.01171875	100
+285.324310302734	4988.541015625	31.29
+313.157501220703	6084.83349609375	38.17
+329.386474609375	3902.72241210938	24.48
+
+RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266
+AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
+XCMS groupid (grpid): 407
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 38
+PK$PEAK: m/z int. rel.int.
+100.000617980957	2764.93823242188	1.39
+101.071342468262	52776.33203125	26.46
+110.060340881348	24591.759765625	12.33
+116.03458404541	7157.07080078125	3.59
+118.086532592773	152523.0625	76.46
+125.355590820312	2952.05908203125	1.48
+127.08674621582	14919.6650390625	7.48
+129.065933227539	16939.873046875	8.49
+129.10237121582	7230.80224609375	3.62
+129.56950378418	3229.58862304688	1.62
+131.117965698242	30788.45703125	15.43
+133.050811767578	7192.8984375	3.61
+133.060806274414	179811.671875	90.14
+138.091247558594	16915.5078125	8.48
+143.117614746094	6017.39697265625	3.02
+154.09748840332	199481.4375	100
+154.110397338867	6653.892578125	3.34
+155.015762329102	4930.830078125	2.47
+155.081466674805	134560.96875	67.46
+155.117370605469	11757.0791015625	5.89
+157.133438110352	94024.890625	47.13
+172.10791015625	36266.9609375	18.18
+182.092483520508	98820.796875	49.54
+182.128387451172	56813.08203125	28.48
+183.076568603516	32172.50390625	16.13
+183.112655639648	61549.1640625	30.85
+185.128265380859	24880.546875	12.47
+186.087173461914	34429.53125	17.26
+187.071228027344	90435.7109375	45.34
+189.123641967773	17734.556640625	8.89
+200.103057861328	19847.759765625	9.95
+200.138961791992	14177.5244140625	7.11
+204.097778320312	75055.6953125	37.63
+208.096878051758	5119.6318359375	2.57
+210.124572753906	14695.6591796875	7.37
+225.123199462891	4797.7587890625	2.41
+245.35807800293	3679.95971679688	1.84
+299.171508789062	68947.8515625	34.56
+
+RECORD_TITLE: MZ:317.1816 | RT:69.2 | grpid:407 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 317.181579589844
+AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
+XCMS groupid (grpid): 407
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 31
+PK$PEAK: m/z int. rel.int.
+111.924682617188	2987.87060546875	3.08
+113.071136474609	3521.54345703125	3.63
+113.107749938965	4745.8115234375	4.89
+124.039489746094	95420.796875	98.42
+124.0751953125	5830.203125	6.01
+129.101776123047	3119.015625	3.22
+131.11848449707	4818.95849609375	4.97
+138.091110229492	6620.54248046875	6.83
+141.065505981445	5540.62353515625	5.71
+141.102127075195	18097.263671875	18.67
+141.112274169922	3000.49243164062	3.09
+143.118316650391	3364.10595703125	3.47
+145.060546875	39804.20703125	41.05
+155.11799621582	6513.82421875	6.72
+155.152099609375	3026.45239257812	3.12
+158.092193603516	6244.7109375	6.44
+169.060424804688	5067.861328125	5.23
+170.044631958008	96956.9140625	100
+178.415512084961	2798.56494140625	2.89
+183.112548828125	38242.24609375	39.44
+186.087158203125	13992.484375	14.43
+187.071395874023	86284.703125	88.99
+196.948913574219	2996.55834960938	3.09
+200.139266967773	18511.640625	19.09
+201.124221801758	4613.8994140625	4.76
+204.09782409668	78093.296875	80.54
+211.107757568359	18789.5859375	19.38
+228.134841918945	26519.537109375	27.35
+255.133773803711	6747.7666015625	6.96
+272.159423828125	10641.6845703125	10.98
+317.116455078125	4209.64306640625	4.34
+
+RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594
+AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
+XCMS groupid (grpid): 415
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 30
+PK$PEAK: m/z int. rel.int.
+101.071365356445	281855.375	20.7
+101.206703186035	3570.3681640625	0.26
+102.055252075195	27374.044921875	2.01
+108.080657958984	4892.19140625	0.36
+110.096794128418	54158.46875	3.98
+110.366577148438	3414.05200195312	0.25
+112.076057434082	25181.931640625	1.85
+112.1123046875	27374.921875	2.01
+120.065795898438	58136.41796875	4.27
+122.827262878418	3484.9326171875	0.26
+128.107086181641	210197.671875	15.44
+129.102355957031	82072.0234375	6.03
+130.049896240234	16937.451171875	1.24
+138.091171264648	7357.27392578125	0.54
+142.122650146484	7350.7763671875	0.54
+155.117385864258	29359.177734375	2.16
+157.097015380859	3848.41821289062	0.28
+173.128433227539	1361521.5	100
+185.092910766602	3295.83618164062	0.24
+187.14387512207	13825.490234375	1.02
+189.085006713867	4207.75341796875	0.31
+196.677001953125	3836.27905273438	0.28
+201.123336791992	135561.265625	9.96
+201.141998291016	4870.205078125	0.36
+207.098205566406	13862.3974609375	1.02
+219.133499145508	21399.53125	1.57
+221.113983154297	5093.689453125	0.37
+241.118682861328	6213.60546875	0.46
+259.129089355469	6648.86767578125	0.49
+302.170257568359	15380.2099609375	1.13
+
+RECORD_TITLE: MZ:320.181 | RT:62.9 | grpid:415 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 320.181030273438
+AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
+XCMS groupid (grpid): 415
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 34
+PK$PEAK: m/z int. rel.int.
+101.071380615234	2992.677734375	1.5
+110.071418762207	3555.12036132812	1.78
+112.075950622559	47222.296875	23.68
+113.071319580078	5805.10498046875	2.91
+118.08650970459	23935.267578125	12
+130.086380004883	199416.578125	100
+140.070541381836	5268.96630859375	2.64
+141.065765380859	4294.599609375	2.15
+144.101974487305	3663.02099609375	1.84
+145.727447509766	2849.14697265625	1.43
+155.1181640625	6593.67626953125	3.31
+155.306137084961	2754.38598632812	1.38
+156.077651977539	3957.36669921875	1.98
+157.097442626953	49847.84375	25
+159.076278686523	6903.923828125	3.46
+165.269470214844	2941.64770507812	1.48
+173.128311157227	19430.81640625	9.74
+175.107727050781	91529.421875	45.9
+183.112777709961	4876.37744140625	2.45
+185.092224121094	16714.18359375	8.38
+201.123519897461	11626.5556640625	5.83
+203.102630615234	43762.265625	21.95
+206.069625854492	3313.53002929688	1.66
+212.083724975586	2866.78637695312	1.44
+219.133590698242	34031.0390625	17.07
+224.081085205078	4853.96435546875	2.43
+229.116897583008	2883.51318359375	1.45
+237.601058959961	2892.41748046875	1.45
+258.146148681641	25527.23828125	12.8
+263.309234619141	3296.20361328125	1.65
+304.179077148438	2929.642578125	1.47
+307.448608398438	2918.53735351562	1.46
+320.157135009766	5962.02001953125	2.99
+343.174377441406	4363.37353515625	2.19
+
+RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 320.181121826172
+AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
+XCMS groupid (grpid): 415
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 32
+PK$PEAK: m/z int. rel.int.
+101.071395874023	307345.34375	20
+102.055290222168	22224.041015625	1.45
+108.081634521484	10953.9453125	0.71
+110.096832275391	50952.4140625	3.32
+112.07592010498	23934.275390625	1.56
+112.112701416016	25964.544921875	1.69
+112.67554473877	3376.37451171875	0.22
+120.065811157227	55594.7109375	3.62
+128.10710144043	230023.0625	14.97
+128.354934692383	3170.56494140625	0.21
+129.102340698242	105016.234375	6.83
+130.049789428711	14120.724609375	0.92
+138.090942382812	13147.5576171875	0.86
+142.122909545898	6801.337890625	0.44
+146.079727172852	3270.75537109375	0.21
+155.118057250977	32112.998046875	2.09
+156.100448608398	3721.38208007812	0.24
+157.096954345703	3435.56567382812	0.22
+173.128479003906	1536714.625	100
+185.091918945312	4123.60888671875	0.27
+185.871612548828	3396.39013671875	0.22
+187.072006225586	5646.04931640625	0.37
+187.14453125	13237.7275390625	0.86
+201.123306274414	163868.921875	10.66
+206.911346435547	3781.48364257812	0.25
+207.097763061523	12926.41796875	0.84
+219.133941650391	16841.45703125	1.1
+259.127563476562	6199.59521484375	0.4
+265.652374267578	3211.76806640625	0.21
+276.698638916016	3204.525390625	0.21
+279.226867675781	3227.61767578125	0.21
+302.171600341797	14686.783203125	0.96
+
+RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 320.181060791016
+AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
+XCMS groupid (grpid): 415
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 30
+PK$PEAK: m/z int. rel.int.
+100.63224029541	2963.869140625	1.38
+101.071441650391	4505.61083984375	2.09
+110.07160949707	5812.294921875	2.7
+112.076026916504	43871.58984375	20.38
+113.071075439453	3899.54760742188	1.81
+118.086494445801	18225.576171875	8.47
+130.050338745117	4319.12646484375	2.01
+130.086288452148	215253.265625	100
+131.081161499023	3706.05786132812	1.72
+136.075912475586	3415.15625	1.59
+141.066040039062	5142.6689453125	2.39
+144.102233886719	3282.51245117188	1.52
+155.116928100586	3101.03540039062	1.44
+156.076416015625	4794.39697265625	2.23
+157.097061157227	46115.6640625	21.42
+159.07682800293	12444.0556640625	5.78
+169.59992980957	2906.36572265625	1.35
+171.077926635742	3279.56762695312	1.52
+173.128280639648	27942.880859375	12.98
+175.107559204102	105894.828125	49.2
+183.112289428711	5501.28271484375	2.56
+185.092300415039	11217.31640625	5.21
+185.542449951172	2855.73461914062	1.33
+201.123809814453	16164.91015625	7.51
+203.103271484375	37406.94921875	17.38
+219.134399414062	39073.5	18.15
+224.080871582031	4288.7607421875	1.99
+258.145782470703	27850.513671875	12.94
+291.824340820312	2872.27758789062	1.33
+342.055236816406	3642.53344726562	1.69
+
+RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
+AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
+XCMS groupid (grpid): 423
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 4
+PK$PEAK: m/z int. rel.int.
+129.365707397461	3141.83325195312	52.63
+155.72932434082	2785.9228515625	46.67
+190.997634887695	3309.103515625	55.44
+323.039398193359	5969.2158203125	100
+
+RECORD_TITLE: MZ:323.0384 | RT:84.4 | grpid:423 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
+AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
+XCMS groupid (grpid): 423
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 7
+PK$PEAK: m/z int. rel.int.
+128.50553894043	3386.35693359375	25.58
+153.065856933594	2935.0458984375	22.17
+179.621505737305	2628.43286132812	19.86
+190.996322631836	6637.37841796875	50.14
+256.982543945312	3841.45336914062	29.02
+323.039276123047	13236.58203125	100
+344.520050048828	3327.75537109375	25.14
+
+RECORD_TITLE: MZ:323.0383 | RT:84.4 | grpid:423 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 323.038269042969
+AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
+XCMS groupid (grpid): 423
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
+106.13370513916	3051.279296875	57.74
+137.635299682617	2781.98217773438	52.65
+144.017776489258	2624.34545898438	49.66
+174.750671386719	2664.54467773438	50.42
+211.282440185547	2709.78198242188	51.28
+212.091339111328	2775.75756835938	52.53
+222.567947387695	2769.4775390625	52.41
+305.012542724609	5284.28857421875	100
+348.558624267578	3066.99365234375	58.04
+
+RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453
+AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
+XCMS groupid (grpid): 429
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
+110.071594238281	18136.025390625	100
+111.771446228027	2785.8037109375	15.36
+117.990272521973	2784.25244140625	15.35
+156.076690673828	14272.5439453125	78.7
+165.825180053711	2898.11499023438	15.98
+202.852157592773	3820.03295898438	21.06
+255.132080078125	4374.06005859375	24.12
+309.125244140625	6484.82861328125	35.76
+
+RECORD_TITLE: MZ:332.1812 | RT:65.9 | grpid:443 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 332.181243896484
+AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
+XCMS groupid (grpid): 443
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 18
+PK$PEAK: m/z int. rel.int.
+100.559684753418	3718.64868164062	2.77
+102.05542755127	26123.17578125	19.49
+116.071006774902	13162.55859375	9.82
+120.065765380859	12087.9765625	9.02
+130.049896240234	28237.330078125	21.07
+148.060409545898	99050.71875	73.9
+157.133590698242	88280.25	65.86
+171.149139404297	134042.515625	100
+185.0927734375	6317.00146484375	4.71
+185.128753662109	28217.166015625	21.05
+199.144180297852	18616.892578125	13.89
+201.087066650391	3843.51318359375	2.87
+203.150253295898	18795.044921875	14.02
+215.818923950195	3423.68896484375	2.55
+219.097274780273	66659.25	49.73
+233.113525390625	19939.693359375	14.88
+316.752319335938	3677.53686523438	2.74
+332.191650390625	6762.85791015625	5.05
+
+RECORD_TITLE: MZ:332.1811 | RT:65.9 | grpid:443 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 332.181060791016
+AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
+XCMS groupid (grpid): 443
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 15
+PK$PEAK: m/z int. rel.int.
+102.05541229248	52506.98828125	44.84
+109.076324462891	6153.2685546875	5.26
+136.087371826172	3486.95043945312	2.98
+148.061279296875	4741.111328125	4.05
+155.081741333008	19205.33984375	16.4
+157.1337890625	15019.685546875	12.83
+169.058395385742	5759.0107421875	4.92
+183.07649230957	3817.49682617188	3.26
+201.0869140625	117091.9296875	100
+201.104263305664	6399.53955078125	5.47
+204.113250732422	3334.80444335938	2.85
+215.138977050781	87088.8203125	74.38
+219.097640991211	11436.181640625	9.77
+243.134414672852	26365.50390625	22.52
+318.824340820312	3342.03344726562	2.85
+
+RECORD_TITLE: MZ:332.181 | RT:65.9 | grpid:443 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 332.181030273438
+AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
+XCMS groupid (grpid): 443
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 21
+PK$PEAK: m/z int. rel.int.
+102.055519104004	6797.51953125	6.65
+102.420440673828	2608.35546875	2.55
+109.076461791992	2799.908203125	2.74
+118.086524963379	44938	43.93
+127.08683013916	16526.87890625	16.16
+129.065704345703	13359.6865234375	13.06
+142.086181640625	12904.6171875	12.62
+143.117889404297	4039.60693359375	3.95
+148.836090087891	2871.474609375	2.81
+152.070220947266	19868.1640625	19.42
+169.097213745117	55278.6171875	54.04
+173.092239379883	6543.8251953125	6.4
+187.10758972168	102290.8046875	100
+194.981781005859	3355.03881835938	3.28
+197.128479003906	28704.4921875	28.06
+198.076065063477	21773.828125	21.29
+215.102691650391	51711.16015625	50.55
+215.137771606445	21268.103515625	20.79
+233.112884521484	66269.2890625	64.79
+259.901397705078	3126.96142578125	3.06
+265.669219970703	3109.36840820312	3.04
+
+RECORD_TITLE: MZ:332.1002 | RT:127.7 | grpid:443 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 332.100189208984
+AC$CHROMATOGRAPHY: RETENTION_TIME 127.720194
+XCMS groupid (grpid): 443
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 5
+PK$PEAK: m/z int. rel.int.
+124.921501159668	2787.30419921875	82.57
+130.83171081543	2762.00854492188	81.83
+136.59423828125	2854.00708007812	84.55
+145.657409667969	2890.59912109375	85.63
+215.693115234375	3375.4921875	100
+
+RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906
+AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
+XCMS groupid (grpid): 443
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 21
+PK$PEAK: m/z int. rel.int.
+102.055389404297	43917.640625	27.43
+116.071266174316	3441.60864257812	2.15
+120.066108703613	6721.34130859375	4.2
+130.049896240234	44563.1484375	27.84
+140.071151733398	4148.013671875	2.59
+140.829498291016	3129.73681640625	1.96
+148.060455322266	145551.5625	90.92
+157.133605957031	146843.640625	91.73
+157.146484375	5521.52978515625	3.45
+171.14924621582	160079.421875	100
+184.060195922852	4940.064453125	3.09
+185.09196472168	5715.46435546875	3.57
+185.128387451172	36109.0546875	22.56
+199.144058227539	17213.208984375	10.75
+201.087432861328	12005.2353515625	7.5
+203.150924682617	6211.09521484375	3.88
+219.097793579102	77444.078125	48.38
+227.102386474609	3936.34204101562	2.46
+233.113830566406	20265.533203125	12.66
+298.115844726562	3825.31762695312	2.39
+332.199829101562	3429.04418945312	2.14
+
+RECORD_TITLE: MZ:332.1811 | RT:66.1 | grpid:443 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 332.181121826172
+AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
+XCMS groupid (grpid): 443
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 27
+PK$PEAK: m/z int. rel.int.
+102.055480957031	11927.3154296875	9.12
+105.358688354492	2841.67114257812	2.17
+109.076042175293	3352.17016601562	2.56
+109.422027587891	2987.10595703125	2.28
+118.086517333984	51992.14453125	39.76
+124.075668334961	4488.03173828125	3.43
+127.086639404297	20077.3359375	15.35
+129.066329956055	18427.6796875	14.09
+130.049621582031	3793.5986328125	2.9
+135.495620727539	3620.70703125	2.77
+142.086608886719	12002.59765625	9.18
+143.117889404297	12222.8271484375	9.35
+152.070755004883	19160.861328125	14.65
+155.081619262695	3889.33154296875	2.97
+157.133712768555	5972.533203125	4.57
+169.097152709961	60246.09765625	46.08
+173.091720581055	13068.966796875	9.99
+174.117126464844	3465.36962890625	2.65
+187.107635498047	130756.265625	100
+197.128967285156	38092.42578125	29.13
+198.07633972168	20238.03515625	15.48
+211.571395874023	3015.64916992188	2.31
+215.10237121582	65438.9921875	50.05
+215.138122558594	29687.029296875	22.7
+233.113311767578	68994.71875	52.77
+316.371520996094	3379.04663085938	2.58
+347.046173095703	3459.23193359375	2.65
+
+RECORD_TITLE: MZ:332.1003 | RT:128 | grpid:443 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 332.100311279297
+AC$CHROMATOGRAPHY: RETENTION_TIME 127.98057
+XCMS groupid (grpid): 443
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 6
+PK$PEAK: m/z int. rel.int.
+107.337799072266	3200.95288085938	100
+121.272087097168	2818.72631835938	88.06
+140.474029541016	2970.421875	92.8
+180.650238037109	3080.52490234375	96.24
+262.043762207031	2794.6884765625	87.31
+353.14501953125	3135.12060546875	97.94
+
+RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562
+AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
+XCMS groupid (grpid): 450
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 30
+PK$PEAK: m/z int. rel.int.
+102.055374145508	34924.125	6.12
+115.054656982422	6235.50390625	1.09
+117.057525634766	7535.74072265625	1.32
+117.070014953613	3981.421875	0.7
+118.06526184082	3313.49340820312	0.58
+130.050109863281	5298.71533203125	0.93
+130.065170288086	154406.5	27.04
+132.08088684082	241756.265625	42.34
+132.654556274414	3404.462890625	0.6
+142.065338134766	21583.1640625	3.78
+144.080795288086	226135.8125	39.61
+146.03205871582	3363.439453125	0.59
+148.061050415039	5300.45068359375	0.93
+159.091644287109	570973.625	100
+160.075546264648	34526.1875	6.05
+170.059982299805	211147.203125	36.98
+172.07551574707	4901.2236328125	0.86
+182.887130737305	3075.35620117188	0.54
+185.055389404297	3717.88793945312	0.65
+187.143936157227	3376.67846679688	0.59
+188.070907592773	6617.0166015625	1.16
+194.829803466797	3063.95654296875	0.54
+200.221343994141	3180.76538085938	0.56
+271.107147216797	3924.17333984375	0.69
+290.107299804688	6318.23876953125	1.11
+292.225799560547	2910.02954101562	0.51
+299.102294921875	15727.2548828125	2.75
+317.113159179688	89027.9609375	15.59
+326.211242675781	3113.96240234375	0.55
+347.064605712891	3606.46557617188	0.63
+
+RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 334.139251708984
+AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
+XCMS groupid (grpid): 450
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 13
+PK$PEAK: m/z int. rel.int.
+105.638916015625	2670.29809570312	18.95
+130.162689208984	3056.7685546875	21.69
+132.071838378906	3012.13842773438	21.38
+132.081344604492	6932.2431640625	49.2
+144.081237792969	3206.34838867188	22.76
+159.091720581055	14090.1435546875	100
+160.095016479492	10559.4853515625	74.94
+161.097595214844	4805.8994140625	34.11
+170.158843994141	3004.7626953125	21.33
+237.655975341797	2828.33325195312	20.07
+278.594848632812	3003.77319335938	21.32
+319.119873046875	3982.1943359375	28.26
+341.972106933594	3192.58032226562	22.66
+
+RECORD_TITLE: MZ:334.1393 | RT:121.8 | grpid:450 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 334.139343261719
+AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
+XCMS groupid (grpid): 450
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 25
+PK$PEAK: m/z int. rel.int.
+102.039459228516	3126.5771484375	0.87
+102.05541229248	22925.572265625	6.37
+115.054595947266	4878.6552734375	1.36
+117.05744934082	4621.91650390625	1.28
+130.050003051758	4437.884765625	1.23
+130.065124511719	96286.6640625	26.76
+132.080841064453	156089.21875	43.37
+142.065338134766	25176.822265625	7
+142.121871948242	2997.10668945312	0.83
+144.08073425293	147070.765625	40.87
+156.029846191406	3091.78295898438	0.86
+159.091674804688	359873.875	100
+160.075439453125	19693.373046875	5.47
+170.059936523438	126897.40625	35.26
+175.081741333008	3287.94970703125	0.91
+185.056060791016	4413.828125	1.23
+187.143753051758	3404.30590820312	0.95
+188.07096862793	4698.71533203125	1.31
+211.62971496582	2979.23071289062	0.83
+243.971221923828	3058.2705078125	0.85
+267.561004638672	3180.29345703125	0.88
+275.105682373047	4434.3291015625	1.23
+290.108581542969	7415.12744140625	2.06
+299.102355957031	15771.7763671875	4.38
+317.112731933594	53765.765625	14.94
+
+RECORD_TITLE: MZ:334.1392 | RT:121.8 | grpid:450 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 334.139221191406
+AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
+XCMS groupid (grpid): 450
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 10
+PK$PEAK: m/z int. rel.int.
+130.064987182617	3957.09008789062	23.93
+132.081146240234	5052.8193359375	30.56
+134.146469116211	3342.78857421875	20.22
+144.081100463867	6675.05908203125	40.37
+159.091766357422	16535.984375	100
+160.094833374023	12418.2783203125	75.1
+170.059799194336	3234.10571289062	19.56
+171.062759399414	3257.57153320312	19.7
+237.822662353516	3933.26025390625	23.79
+331.68310546875	3073.66259765625	18.59
+
+RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812
+AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
+XCMS groupid (grpid): 451
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 23
+PK$PEAK: m/z int. rel.int.
+109.028854370117	77211.3671875	100
+112.417579650879	2861.51879882812	3.71
+116.994819641113	14928.2919921875	19.33
+120.833572387695	2670.53662109375	3.46
+124.93717956543	4491.90380859375	5.82
+127.038955688477	18605.169921875	24.1
+140.010711669922	17025.10546875	22.05
+142.948211669922	6705.46044921875	8.68
+145.049789428711	6557.4921875	8.49
+162.45671081543	3080.2978515625	3.99
+163.060287475586	22311.455078125	28.9
+164.930374145508	42782.25390625	55.41
+173.020812988281	63736.734375	82.55
+178.944793701172	22036.150390625	28.54
+215.009567260742	14709.431640625	19.05
+218.967132568359	51529.28515625	66.74
+236.957992553711	29484.544921875	38.19
+244.980163574219	4468.62158203125	5.79
+261.036590576172	47865.4765625	61.99
+273.154998779297	3246.16064453125	4.2
+276.924835205078	5296.65771484375	6.86
+316.950531005859	7445.36279296875	9.64
+335.071899414062	3603.01391601562	4.67
+
+RECORD_TITLE: MZ:347.192 | RT:78 | grpid:479 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141
+AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
+XCMS groupid (grpid): 479
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 41
+PK$PEAK: m/z int. rel.int.
+101.071395874023	36722.35546875	38.71
+102.055473327637	12178.884765625	12.84
+104.107437133789	3611.51147460938	3.81
+106.050285339355	66337.3125	69.93
+116.034309387207	5426.02001953125	5.72
+117.102752685547	27565.560546875	29.06
+120.065902709961	29009.529296875	30.58
+126.055541992188	13872.5205078125	14.62
+129.066314697266	6067.94677734375	6.4
+129.102447509766	14015.0029296875	14.77
+130.050277709961	6952.18408203125	7.33
+131.118026733398	88652.1171875	93.45
+131.743316650391	3037.6884765625	3.2
+138.055160522461	25798.439453125	27.19
+138.091445922852	6596.6171875	6.95
+147.075805664062	5174.88916015625	5.45
+166.086776733398	19900.91015625	20.98
+173.128143310547	3893.62866210938	4.1
+182.128631591797	30412.494140625	32.06
+183.113128662109	33628.2265625	35.45
+183.127197265625	4881.974609375	5.15
+194.08171081543	3527.17700195312	3.72
+197.129364013672	3868.83959960938	4.08
+198.087432861328	3675.75659179688	3.87
+199.071380615234	18248.08203125	19.24
+200.139343261719	6621.89208984375	6.98
+208.097366333008	19597.248046875	20.66
+210.124145507812	4820.18994140625	5.08
+211.107498168945	7448.48388671875	7.85
+213.084991455078	5254.2373046875	5.54
+216.097595214844	94867.9609375	100
+217.081848144531	54060.87109375	56.99
+225.123306274414	20626.63671875	21.74
+228.134155273438	7546.26806640625	7.95
+230.114303588867	20103.36328125	21.19
+231.097717285156	5764.61865234375	6.08
+234.108108520508	13473.4130859375	14.2
+242.150268554688	25836.65625	27.23
+273.754791259766	3415.47680664062	3.6
+329.180480957031	4035.25463867188	4.25
+347.135772705078	4032.771484375	4.25
+
+RECORD_TITLE: MZ:347.1921 | RT:78 | grpid:479 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 347.192077636719
+AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
+XCMS groupid (grpid): 479
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 32
+PK$PEAK: m/z int. rel.int.
+101.071617126465	5398.6298828125	0.58
+103.723625183105	3265.326171875	0.35
+111.991218566895	2874.86499023438	0.31
+113.259422302246	3109.1875	0.33
+118.086029052734	11762.2548828125	1.26
+119.081771850586	53567.3359375	5.73
+129.102493286133	6082.703125	0.65
+130.050003051758	17961.625	1.92
+131.117706298828	5159.43408203125	0.55
+133.060852050781	20302.984375	2.17
+136.06184387207	934707.875	100
+137.046966552734	4568.6171875	0.49
+140.070251464844	5176.26806640625	0.55
+142.1220703125	7424.966796875	0.79
+147.076477050781	32539.701171875	3.48
+167.910797119141	3329.25659179688	0.36
+183.113388061523	4327.50830078125	0.46
+184.108337402344	3478.05834960938	0.37
+187.144195556641	13290.1728515625	1.42
+195.076766967773	7138.642578125	0.76
+199.071472167969	6982.3671875	0.75
+202.115982055664	3711.18725585938	0.4
+212.10383605957	5277.38427734375	0.56
+216.096878051758	4186.36376953125	0.45
+217.082321166992	12990.05078125	1.39
+228.134292602539	7821.84130859375	0.84
+229.116607666016	4174.86865234375	0.45
+230.113189697266	12964.26171875	1.39
+234.108322143555	22444.685546875	2.4
+269.112457275391	13442.9560546875	1.44
+348.072723388672	3934.16088867188	0.42
+358.842193603516	3603.02954101562	0.39
+
+RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 347.19189453125
+AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
+XCMS groupid (grpid): 479
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 59
+PK$PEAK: m/z int. rel.int.
+101.071342468262	67131.6328125	17.67
+102.055252075195	18796.11328125	4.95
+106.050277709961	218794.21875	57.58
+107.104606628418	3064.73291015625	0.81
+111.055686950684	5306.08056640625	1.4
+112.039695739746	5410.03271484375	1.42
+113.071922302246	4417.6298828125	1.16
+113.107406616211	7651.3349609375	2.01
+114.091529846191	5093.830078125	1.34
+119.027992248535	6032.75927734375	1.59
+120.065956115723	40173.86328125	10.57
+124.075370788574	4468.697265625	1.18
+128.082244873047	4350.3779296875	1.14
+129.065994262695	243434.0625	64.07
+130.049896240234	130006.5703125	34.22
+133.060409545898	5034.31005859375	1.32
+136.039566040039	28325.84765625	7.46
+136.061645507812	90744.3984375	23.88
+138.091384887695	21720.21875	5.72
+141.066055297852	5526.537109375	1.45
+141.102294921875	26923.265625	7.09
+151.798751831055	3289.8720703125	0.87
+152.106582641602	33480.94140625	8.81
+154.049896240234	29585.576171875	7.79
+155.11784362793	6869.15380859375	1.81
+157.060882568359	18561.748046875	4.89
+159.015686035156	4429.44482421875	1.17
+169.133438110352	55480.6015625	14.6
+169.832992553711	3083.3857421875	0.81
+171.075607299805	24928.0234375	6.56
+175.071258544922	15648	4.12
+182.044784545898	8141.91845703125	2.14
+183.112915039062	74347.671875	19.57
+194.226165771484	4062.87719726562	1.07
+196.144393920898	379956.46875	100
+197.128433227539	314344.34375	82.73
+199.071014404297	33875.81640625	8.92
+200.05534362793	33817.63671875	8.9
+200.139053344727	27133.689453125	7.14
+201.124450683594	5969.89599609375	1.57
+211.107559204102	38467.1484375	10.12
+214.154907226562	130225.1640625	34.27
+216.097686767578	139561.578125	36.73
+217.081802368164	187585.0625	49.37
+218.983703613281	3276.4619140625	0.86
+224.139099121094	70138.0625	18.46
+225.123611450195	23002.673828125	6.05
+228.134658813477	36220.44140625	9.53
+234.108627319336	62702.76171875	16.5
+242.150985717773	8458.8427734375	2.23
+243.134872436523	3988.93627929688	1.05
+254.144836425781	4191.40625	1.1
+294.081909179688	3502.19140625	0.92
+311.171295166016	4969.04345703125	1.31
+312.155426025391	13118.77734375	3.45
+329.181610107422	60851.21484375	16.02
+330.166595458984	7788.13623046875	2.05
+337.523315429688	3762.87573242188	0.99
+347.136596679688	4138.767578125	1.09
+
+RECORD_TITLE: MZ:347.1921 | RT:78 | grpid:479 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 347.192138671875
+AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
+XCMS groupid (grpid): 479
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 37
+PK$PEAK: m/z int. rel.int.
+101.071487426758	40989.35546875	34.36
+106.050384521484	64746.98046875	54.27
+120.065864562988	4761.80517578125	3.99
+121.520545959473	2847.18041992188	2.39
+129.066116333008	60496.7890625	50.71
+130.050064086914	23598.990234375	19.78
+130.669448852539	3460.10278320312	2.9
+133.060775756836	12427.3515625	10.42
+136.061584472656	27977.552734375	23.45
+142.122940063477	6189.60009765625	5.19
+143.117980957031	15174.6083984375	12.72
+145.9912109375	3175.48364257812	2.66
+147.076156616211	4811.203125	4.03
+152.107345581055	4193.61572265625	3.51
+154.049835205078	4187.4208984375	3.51
+157.061325073242	4259.90673828125	3.57
+159.076675415039	7720.0576171875	6.47
+169.133605957031	13385.06640625	11.22
+171.075302124023	4705.1201171875	3.94
+173.128509521484	17742.390625	14.87
+183.112686157227	21386.86328125	17.93
+187.144302368164	75211.1640625	63.04
+196.144546508789	119310.4921875	100
+196.161560058594	6113.5751953125	5.12
+197.128448486328	104142.390625	87.29
+199.070983886719	3278.1484375	2.75
+200.05534362793	5266.3837890625	4.41
+214.155090332031	32611.912109375	27.33
+215.13948059082	4107.84912109375	3.44
+216.098419189453	18995.390625	15.92
+217.081909179688	36514.08984375	30.6
+224.139236450195	13932.6943359375	11.68
+225.123077392578	4146.5458984375	3.48
+228.133529663086	2950.7197265625	2.47
+234.108062744141	13047.580078125	10.94
+291.422515869141	3581.61791992188	3
+329.181762695312	16518.06640625	13.84
+
+RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562
+AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
+XCMS groupid (grpid): 479
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 41
+PK$PEAK: m/z int. rel.int.
+101.071472167969	45171.87890625	33.5
+102.055595397949	6679.82958984375	4.95
+105.658126831055	3707.39477539062	2.75
+106.050277709961	94428.2109375	70.02
+116.034446716309	5382.24560546875	3.99
+117.102355957031	22969.318359375	17.03
+119.081619262695	15858.53515625	11.76
+120.066009521484	41722.78515625	30.94
+126.055160522461	13486.7880859375	10
+129.066040039062	13209.2607421875	9.8
+129.102676391602	6650.53466796875	4.93
+130.050033569336	6798.6640625	5.04
+131.118011474609	134854.96875	100
+138.055084228516	22609.16015625	16.77
+138.091369628906	15092.345703125	11.19
+147.077117919922	3462.21313476562	2.57
+154.050765991211	5072.5625	3.76
+155.117828369141	4750.36962890625	3.52
+166.086135864258	24965.6328125	18.51
+171.076461791992	3248.8759765625	2.41
+182.128799438477	40382.1875	29.94
+183.112777709961	39353.09375	29.18
+195.076858520508	3728.78540039062	2.77
+198.087158203125	7683.8017578125	5.7
+199.071533203125	31779.052734375	23.57
+200.139190673828	17975.09765625	13.33
+208.096084594727	23380.4140625	17.34
+210.124420166016	6294.1494140625	4.67
+211.108596801758	4997.61572265625	3.71
+213.086563110352	4341.16455078125	3.22
+216.097839355469	120547.3359375	89.39
+217.081939697266	84208.7109375	62.44
+225.12385559082	34527.33984375	25.6
+228.13459777832	7211.38134765625	5.35
+230.114776611328	6686.7216796875	4.96
+231.098007202148	4702.59814453125	3.49
+234.108520507812	27310.677734375	20.25
+242.149551391602	36058.55078125	26.74
+329.181365966797	6031.48583984375	4.47
+347.132202148438	13041.052734375	9.67
+351.198883056641	3373.9384765625	2.5
+
+RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 347.191955566406
+AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
+XCMS groupid (grpid): 479
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 22
+PK$PEAK: m/z int. rel.int.
+118.086494445801	7576.1259765625	0.8
+119.082153320312	26106.646484375	2.77
+130.049880981445	17185.96875	1.82
+131.117950439453	5408.10400390625	0.57
+133.060958862305	27915.302734375	2.96
+136.061828613281	943455.25	100
+140.070571899414	5643.03369140625	0.6
+142.123306274414	4116.3525390625	0.44
+147.076507568359	25436.30859375	2.7
+174.527114868164	3235.583984375	0.34
+183.112243652344	3094.64013671875	0.33
+183.399597167969	3205.13110351562	0.34
+187.144058227539	6450.958984375	0.68
+194.788650512695	3975.75512695312	0.42
+195.076263427734	5637.611328125	0.6
+199.070770263672	4166.3154296875	0.44
+216.098327636719	7582.521484375	0.8
+217.081878662109	13866.9384765625	1.47
+218.650161743164	3395.4833984375	0.36
+228.134613037109	4603.17626953125	0.49
+230.112823486328	12677.3818359375	1.34
+234.108779907227	24262.263671875	2.57
+
+RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562
+AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
+XCMS groupid (grpid): 479
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 51
+PK$PEAK: m/z int. rel.int.
+101.071464538574	86710.421875	15.64
+102.055419921875	16750.51171875	3.02
+106.050262451172	326808.28125	58.94
+110.024299621582	4180.4189453125	0.75
+111.054672241211	4446.888671875	0.8
+112.03987121582	15317.3837890625	2.76
+113.071136474609	5033.79931640625	0.91
+113.107872009277	7782.1552734375	1.4
+119.027214050293	5185.5869140625	0.94
+120.065795898438	47101.57421875	8.49
+124.076080322266	8508.0908203125	1.53
+124.112075805664	3781.13989257812	0.68
+129.065963745117	336905.34375	60.76
+130.049957275391	153014.78125	27.6
+133.06120300293	4344.95849609375	0.78
+136.039505004883	41360.9375	7.46
+136.061737060547	77739.6875	14.02
+138.090881347656	25728.29296875	4.64
+141.066192626953	19321.017578125	3.48
+141.10237121582	25214.966796875	4.55
+152.106796264648	44305.04296875	7.99
+154.049896240234	38068.2109375	6.87
+155.117980957031	19165.912109375	3.46
+157.060729980469	32097.42578125	5.79
+169.133544921875	71929.4453125	12.97
+171.075973510742	31011.087890625	5.59
+173.128509521484	4554.48291015625	0.82
+175.070938110352	34309.6171875	6.19
+182.044403076172	6395.119140625	1.15
+183.112976074219	83536.6484375	15.07
+196.144378662109	554486.625	100
+197.128356933594	462486.3125	83.41
+199.071243286133	54419.57421875	9.81
+200.055435180664	47453.04296875	8.56
+200.139434814453	25883.7109375	4.67
+201.124267578125	5971.03466796875	1.08
+211.107833862305	49542.984375	8.93
+214.154830932617	220224.4375	39.72
+216.097778320312	174523.84375	31.47
+217.081726074219	241583.046875	43.57
+219.135192871094	7421.40869140625	1.34
+224.13932800293	100327.328125	18.09
+225.122940063477	34235.1484375	6.17
+228.133651733398	48658.98046875	8.78
+234.107971191406	83230.9140625	15.01
+242.149429321289	16705.0546875	3.01
+243.133178710938	7099.02587890625	1.28
+311.170501708984	15094.2666015625	2.72
+312.156188964844	22827.654296875	4.12
+329.181121826172	67683.03125	12.21
+330.1669921875	13961.8564453125	2.52
+
+RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141
+AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
+XCMS groupid (grpid): 479
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 26
+PK$PEAK: m/z int. rel.int.
+101.07154083252	23334.921875	33.47
+106.05061340332	21394.607421875	30.69
+120.065376281738	4280.36767578125	6.14
+129.065979003906	17099.861328125	24.53
+129.102569580078	5942.06787109375	8.52
+130.050064086914	69717.953125	100
+133.060745239258	7111.97705078125	10.2
+136.061492919922	23103.876953125	33.14
+142.122909545898	4139.17333984375	5.94
+143.117935180664	6136.169921875	8.8
+147.076324462891	48777.5234375	69.96
+152.10758972168	2652.5576171875	3.8
+159.076309204102	3894.65112304688	5.59
+159.117523193359	3153.248046875	4.52
+169.133316040039	5803.83984375	8.32
+173.128433227539	50936.1328125	73.06
+183.112915039062	5503.88525390625	7.89
+187.144149780273	46521.71484375	66.73
+196.144607543945	42587.3203125	61.09
+197.127639770508	27507.111328125	39.45
+206.147750854492	3143.83666992188	4.51
+214.154968261719	13876.2412109375	19.9
+216.097473144531	6720.2353515625	9.64
+217.081832885742	18838.884765625	27.02
+329.182678222656	4375.25	6.28
+346.2744140625	2887.69140625	4.14
+
+RECORD_TITLE: MZ:352.0628 | RT:112 | grpid:488 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 352.062774658203
+AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
+XCMS groupid (grpid): 488
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 15
+PK$PEAK: m/z int. rel.int.
+120.081108093262	19078.498046875	10.28
+122.027221679688	185501.0625	100
+130.050018310547	29379.146484375	15.84
+153.066421508789	5158.45703125	2.78
+177.999237060547	24312.58984375	13.11
+181.060684204102	4925.0029296875	2.65
+185.037384033203	21461.77734375	11.57
+185.331466674805	2902.93334960938	1.56
+195.025527954102	44366.39453125	23.92
+199.071990966797	12222.69140625	6.59
+205.992736816406	3278.5966796875	1.77
+223.020202636719	26858.08203125	14.48
+231.043319702148	73601.2578125	39.68
+266.384307861328	3563.92919921875	1.92
+289.0302734375	11603.8994140625	6.26
+
+RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047
+AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
+XCMS groupid (grpid): 488
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 35
+PK$PEAK: m/z int. rel.int.
+102.055229187012	4722.8076171875	0.84
+105.000785827637	15800.900390625	2.8
+105.97834777832	17800.91015625	3.16
+116.396644592285	3498.408203125	0.62
+117.996337890625	7769.0283203125	1.38
+120.080894470215	6512.705078125	1.15
+122.027236938477	564074.3125	100
+130.049987792969	84316.7265625	14.95
+131.99382019043	11271.279296875	2
+135.055648803711	4044.79541015625	0.72
+136.03955078125	4179.9140625	0.74
+150.202133178711	3440.91650390625	0.61
+153.065719604492	18287.017578125	3.24
+155.080963134766	7636.154296875	1.35
+158.050842285156	3772.55004882812	0.67
+159.02214050293	5027.697265625	0.89
+163.052917480469	3318.49438476562	0.59
+177.999053955078	89495.515625	15.87
+181.061218261719	16474.798828125	2.92
+185.037887573242	56057.61328125	9.94
+186.023223876953	3176.9111328125	0.56
+188.039093017578	6495.65380859375	1.15
+188.739837646484	3252.92578125	0.58
+195.025665283203	157800.6875	27.98
+199.07080078125	33190.67578125	5.88
+205.994338989258	18838.865234375	3.34
+223.020446777344	80813.4609375	14.33
+225.732055664062	3463.13916015625	0.61
+231.043182373047	218621.484375	38.76
+265.866455078125	3083.97045898438	0.55
+268.054565429688	3065.66162109375	0.54
+268.136962890625	4854.58837890625	0.86
+273.255798339844	3565.61401367188	0.63
+289.029968261719	27259.474609375	4.83
+335.035552978516	6442.3271484375	1.14
+
+RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 352.062683105469
+AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
+XCMS groupid (grpid): 488
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 25
+PK$PEAK: m/z int. rel.int.
+105.001022338867	16878.21875	3.05
+105.978256225586	14976.3896484375	2.7
+117.995971679688	5842.73388671875	1.06
+122.027229309082	553689.875	100
+129.065689086914	2971.30639648438	0.54
+130.049880981445	83805.9453125	15.14
+131.994094848633	4093.56030273438	0.74
+133.972747802734	3697.0498046875	0.67
+135.022979736328	3230.50903320312	0.58
+153.065582275391	20278.294921875	3.66
+155.081420898438	21746.15625	3.93
+166.086303710938	4086.62475585938	0.74
+177.999130249023	88241.15625	15.94
+181.060745239258	13317.8837890625	2.41
+185.037841796875	59416.45703125	10.73
+188.037109375	6249.49072265625	1.13
+195.025650024414	155284.953125	28.05
+199.071426391602	32412.115234375	5.85
+205.994262695312	13034.6630859375	2.35
+222.400329589844	3545.125	0.64
+223.020401000977	77419.640625	13.98
+231.043365478516	225713.1875	40.77
+289.031616210938	22910.04296875	4.14
+335.036315917969	5819.75537109375	1.05
+352.064575195312	6418.50390625	1.16
+
+RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781
+AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
+XCMS groupid (grpid): 488
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 20
+PK$PEAK: m/z int. rel.int.
+102.055809020996	3488.69775390625	2.01
+105.001289367676	3172.0302734375	1.83
+120.081344604492	5174.9794921875	2.99
+122.027267456055	173240.046875	100
+130.050262451172	24380.9296875	14.07
+153.065902709961	5584.37451171875	3.22
+155.081695556641	4715.3876953125	2.72
+177.998962402344	25719.4296875	14.85
+181.061157226562	4917.1591796875	2.84
+185.038070678711	16913.486328125	9.76
+193.171234130859	3459.65014648438	2
+195.025588989258	43515.31640625	25.12
+199.072082519531	12469.6591796875	7.2
+205.994735717773	3282.94262695312	1.9
+207.056091308594	3121.9892578125	1.8
+219.052001953125	3069.0732421875	1.77
+223.020645141602	27145.65625	15.67
+231.043487548828	60952.73828125	35.18
+239.811767578125	2879.68359375	1.66
+289.031402587891	3247.91870117188	1.87
+
+RECORD_TITLE: MZ:352.0627 | RT:113 | grpid:488 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047
+AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
+XCMS groupid (grpid): 488
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 31
+PK$PEAK: m/z int. rel.int.
+102.055686950684	3123.27661132812	0.57
+105.00089263916	16334.1181640625	2.96
+105.97827911377	13701.4443359375	2.48
+107.060569763184	3379.63403320312	0.61
+110.794692993164	2930.36987304688	0.53
+114.001327514648	3706.65502929688	0.67
+117.996109008789	6811.37060546875	1.23
+120.081069946289	21327.310546875	3.86
+122.027244567871	552551.75	100
+130.050048828125	92269.1328125	16.7
+131.994018554688	4202.173828125	0.76
+136.039596557617	4077.13916015625	0.74
+139.033081054688	4967.91162109375	0.9
+142.0498046875	3693.09912109375	0.67
+153.066314697266	30368.203125	5.5
+155.081451416016	13185.5791015625	2.39
+159.022216796875	3367.44384765625	0.61
+177.999038696289	79399.4765625	14.37
+181.061080932617	6710.4765625	1.21
+185.03791809082	60947.17578125	11.03
+188.038070678711	6062.611328125	1.1
+191.39208984375	3390.17407226562	0.61
+195.025695800781	165717.125	29.99
+199.071228027344	30928.1953125	5.6
+205.993865966797	5100.11669921875	0.92
+223.020721435547	73948.546875	13.38
+227.845550537109	4065.17114257812	0.74
+231.04328918457	206556.171875	37.38
+289.031494140625	22851.3984375	4.14
+335.037445068359	12120.7685546875	2.19
+352.063659667969	7431.4755859375	1.34
+
+RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781
+AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
+XCMS groupid (grpid): 488
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 36
+PK$PEAK: m/z int. rel.int.
+102.055854797363	3649.76806640625	0.58
+105.000877380371	21843.5390625	3.46
+105.978240966797	16929.64453125	2.68
+114.001205444336	5401.21875	0.86
+115.332595825195	2863.03198242188	0.45
+117.995635986328	6680.578125	1.06
+120.929710388184	3742.619140625	0.59
+122.027206420898	630996.9375	100
+129.065841674805	5467.37353515625	0.87
+130.049880981445	89298.3984375	14.15
+133.97380065918	3322.43627929688	0.53
+147.075790405273	4942.33642578125	0.78
+153.065643310547	21011.271484375	3.33
+155.081329345703	15498.724609375	2.46
+159.021469116211	4183.79833984375	0.66
+166.08576965332	15743.5009765625	2.5
+177.983581542969	3330.93481445312	0.53
+177.998931884766	94394.7890625	14.96
+181.060760498047	15360.033203125	2.43
+182.955184936523	3090.01928710938	0.49
+185.037857055664	70349.6328125	11.15
+186.021575927734	4229.36962890625	0.67
+187.98405456543	6168.15185546875	0.98
+195.025466918945	167427.5	26.53
+196.985687255859	3185.62890625	0.5
+199.071365356445	32294.99609375	5.12
+200.077560424805	3179.97290039062	0.5
+205.993682861328	15178.85546875	2.41
+214.438735961914	3650.29370117188	0.58
+223.020294189453	87710.484375	13.9
+231.043258666992	262361.84375	41.58
+255.20866394043	3233.64282226562	0.51
+265.029479980469	3436.65844726562	0.54
+289.030517578125	27543.3359375	4.37
+335.035797119141	7070.41162109375	1.12
+352.061828613281	13867.8984375	2.2
+
+RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312
+AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
+XCMS groupid (grpid): 513
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 85
+PK$PEAK: m/z int. rel.int.
+100.039588928223	12111.5087890625	4.67
+107.049629211426	4299.3486328125	1.66
+110.023170471191	3329.40161132812	1.28
+113.107704162598	4920.34716796875	1.9
+116.034530639648	7970.45849609375	3.07
+116.070457458496	3458.05126953125	1.33
+116.985847473145	13577.693359375	5.23
+119.073257446289	52893.6640625	20.38
+130.049957275391	20132.3671875	7.76
+133.060897827148	144405.171875	55.65
+134.060043334961	17994.07421875	6.93
+134.981506347656	5619.01708984375	2.17
+135.068466186523	23966.64453125	9.24
+138.09162902832	13969.5419921875	5.38
+141.102188110352	37979.31640625	14.64
+143.118011474609	7567.67626953125	2.92
+147.076568603516	19166.4921875	7.39
+155.117233276367	6305.6201171875	2.43
+156.102005004883	36974.96875	14.25
+158.013305664062	4057.98681640625	1.56
+165.070190429688	5099.9306640625	1.97
+171.112991333008	4143.97216796875	1.6
+173.092239379883	15757.16796875	6.07
+179.085739135742	7024.31640625	2.71
+181.064788818359	5268.21240234375	2.03
+181.101837158203	5614.2802734375	2.16
+183.080139160156	12282.3447265625	4.73
+183.113555908203	29961.744140625	11.55
+184.096923828125	12666.150390625	4.88
+187.075881958008	4133.361328125	1.59
+187.142852783203	3805.51293945312	1.47
+188.072265625	11006.3916015625	4.24
+189.04345703125	4672.9296875	1.8
+191.085342407227	22742.767578125	8.76
+194.072357177734	13341.189453125	5.14
+195.080490112305	19792.763671875	7.63
+201.123229980469	259482.203125	100
+207.079467773438	39465.890625	15.21
+209.096343994141	56589.96875	21.81
+210.067993164062	4406.3505859375	1.7
+211.075164794922	20023.044921875	7.72
+213.090377807617	18122.58984375	6.98
+215.072402954102	3484.60229492188	1.34
+219.079452514648	26361.6953125	10.16
+221.060852050781	4412.328125	1.7
+222.067459106445	3540.63134765625	1.36
+223.074951171875	7758.408203125	2.99
+224.080169677734	7972.9208984375	3.07
+225.090362548828	25800.498046875	9.94
+229.083251953125	3768.3662109375	1.45
+229.118225097656	12735.6953125	4.91
+230.070190429688	5364.15283203125	2.07
+235.075057983398	126146.1484375	48.61
+237.090667724609	160906.78125	62.01
+239.069213867188	14495.7060546875	5.59
+240.101486206055	4774.25439453125	1.84
+241.085800170898	46825.71484375	18.05
+242.118072509766	7847.2568359375	3.02
+248.07975769043	6978.37646484375	2.69
+248.124008178711	5452.91552734375	2.1
+252.101409912109	75927.4921875	29.26
+253.086029052734	26955.53515625	10.39
+254.117233276367	172187.140625	66.36
+256.095886230469	16094.89453125	6.2
+256.129821777344	3579.3505859375	1.38
+257.084869384766	6229.66748046875	2.4
+263.070037841797	17579.080078125	6.77
+265.084991455078	22661.712890625	8.73
+269.128082275391	117529.4765625	45.29
+270.111968994141	75451.5546875	29.08
+271.095458984375	6631.2734375	2.56
+280.097412109375	8217.4287109375	3.17
+281.081176757812	37312.8984375	14.38
+281.109832763672	5784.72265625	2.23
+283.096374511719	65701.3984375	25.32
+298.107055664062	90345.890625	34.82
+299.091491699219	8044.08203125	3.1
+300.122497558594	13494.9658203125	5.2
+315.133636474609	233480.109375	89.98
+316.117401123047	35712.87890625	13.76
+319.153411865234	5623.4189453125	2.17
+327.087799072266	5716.10888671875	2.2
+343.513671875	4175.29833984375	1.61
+344.113220214844	18831.517578125	7.26
+361.139190673828	34313.515625	13.22
+
+RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
+XCMS groupid (grpid): 515
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 22
+PK$PEAK: m/z int. rel.int.
+101.071388244629	21639.20703125	9.06
+102.055397033691	133039.03125	55.68
+116.071235656738	6828.22705078125	2.86
+120.065765380859	130987.234375	54.82
+130.049713134766	31560.658203125	13.21
+140.070526123047	15615.0712890625	6.53
+142.122497558594	13916.052734375	5.82
+143.118209838867	4314.509765625	1.81
+148.060516357422	5441.0029296875	2.28
+152.107116699219	3751.466796875	1.57
+170.118240356445	7807.0615234375	3.27
+185.091690063477	8135.95751953125	3.4
+187.144073486328	89444.8828125	37.43
+197.12907409668	16842.912109375	7.05
+213.086547851562	81395.3359375	34.06
+215.138931274414	238945.421875	100
+231.097518920898	133114.140625	55.71
+231.119110107422	6252.3779296875	2.62
+231.143371582031	3239.9208984375	1.36
+242.328903198242	3181.13891601562	1.33
+243.133941650391	51009.54296875	21.35
+249.107604980469	10863.931640625	4.55
+
+RECORD_TITLE: MZ:362.1916 | RT:64.6 | grpid:515 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 362.191558837891
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
+XCMS groupid (grpid): 515
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 23
+PK$PEAK: m/z int. rel.int.
+101.071533203125	23256.37109375	10.65
+102.055381774902	115666.3125	52.95
+102.202476501465	3083.99609375	1.41
+112.222114562988	3042.80590820312	1.39
+120.065734863281	114522.625	52.43
+130.049789428711	26518.72265625	12.14
+140.070571899414	7451.79248046875	3.41
+142.122940063477	7232.68798828125	3.31
+143.118148803711	3675.23364257812	1.68
+148.061187744141	3808.60888671875	1.74
+154.849838256836	3004.14819335938	1.38
+169.06022644043	4621.54443359375	2.12
+170.11799621582	7611.681640625	3.48
+185.09260559082	14651.4423828125	6.71
+187.144119262695	120661.4453125	55.24
+197.129119873047	4198.2587890625	1.92
+202.127166748047	4503.88134765625	2.06
+213.087188720703	76450.1328125	35
+215.139007568359	218449.890625	100
+231.097671508789	138937.828125	63.6
+238.79475402832	3672.62524414062	1.68
+243.133636474609	43720.54296875	20.01
+249.107650756836	5705.5341796875	2.61
+
+RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734
+AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
+XCMS groupid (grpid): 518
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 16
+PK$PEAK: m/z int. rel.int.
+100.313407897949	6955.587890625	2.46
+103.620452880859	5906.43359375	2.09
+119.049507141113	64195.64453125	22.75
+120.495223999023	7355.00341796875	2.61
+123.044242858887	108771.984375	38.55
+124.589881896973	6751.685546875	2.39
+136.07568359375	282181.375	100
+147.044326782227	42011.515625	14.89
+152.85009765625	7171.017578125	2.54
+165.054473876953	226403.40625	80.23
+182.081146240234	131745.671875	46.69
+215.139312744141	8024.45361328125	2.84
+216.112915039062	12873.7197265625	4.56
+216.143112182617	8893.7724609375	3.15
+351.907806396484	7833.08203125	2.78
+362.615264892578	7317.9599609375	2.59
+
+RECORD_TITLE: MZ:363.1544 | RT:69.9 | grpid:518 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 363.154418945312
+AC$CHROMATOGRAPHY: RETENTION_TIME 69.864534
+XCMS groupid (grpid): 518
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
+119.049301147461	70843.5703125	21.06
+123.044204711914	107581.75	31.98
+136.075729370117	336374.71875	100
+147.043792724609	58860.91015625	17.5
+160.325393676758	6112.95458984375	1.82
+165.054580688477	253447.875	75.35
+182.081176757812	139566.4375	41.49
+216.112899780273	12982.91015625	3.86
+246.316207885742	5869.61962890625	1.74
+253.381652832031	6271.06396484375	1.86
+353.493469238281	6891.98046875	2.05
+
+RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609
+AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
+XCMS groupid (grpid): 537
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 5
+PK$PEAK: m/z int. rel.int.
+113.532424926758	3462.68896484375	100
+117.139762878418	3111.56518554688	89.86
+141.411041259766	2775.10424804688	80.14
+159.579620361328	2853.40112304688	82.4
+165.934677124023	2729.99926757812	78.84
+
+RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594
+AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
+XCMS groupid (grpid): 551
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 50
+PK$PEAK: m/z int. rel.int.
+100.076095581055	4223.64794921875	4.36
+101.071472167969	21753.130859375	22.46
+102.05534362793	50440.78515625	52.09
+104.107398986816	47196.265625	48.74
+110.071533203125	4443.50634765625	4.59
+114.220054626465	3213.68969726562	3.32
+116.03475189209	3196.67041015625	3.3
+117.10285949707	6121.96826171875	6.32
+118.086524963379	16217.6533203125	16.75
+125.000282287598	4368.8046875	4.51
+129.066009521484	18012.0546875	18.6
+130.04997253418	96838.703125	100
+131.118087768555	30397.408203125	31.39
+133.060836791992	42877.125	44.28
+134.044967651367	25365.65625	26.19
+136.039611816406	6515.16064453125	6.73
+138.091369628906	3963.455078125	4.09
+143.117660522461	5864.55029296875	6.06
+147.076461791992	83375.03125	86.1
+148.060440063477	4635.51611328125	4.79
+155.119430541992	3334.48291015625	3.44
+164.034393310547	3762.45971679688	3.89
+164.381927490234	3705.5849609375	3.83
+166.0859375	4228.22705078125	4.37
+181.061477661133	14544.5859375	15.02
+182.04411315918	6492.74072265625	6.7
+183.112747192383	29747.037109375	30.72
+185.055297851562	24151.201171875	24.94
+198.331970214844	3221.4560546875	3.33
+199.071716308594	14453.8740234375	14.93
+200.139236450195	3833.708984375	3.96
+201.123031616211	18128.90625	18.72
+203.066314697266	4801.16162109375	4.96
+208.095642089844	3760.8115234375	3.88
+211.107971191406	7991.84423828125	8.25
+212.102645874023	5930.95654296875	6.12
+215.139282226562	55490.32421875	57.3
+226.081939697266	4692.2080078125	4.85
+227.065521240234	37410.06640625	38.63
+228.050659179688	14183.55078125	14.65
+228.134399414062	6825.44970703125	7.05
+229.118469238281	7639.3603515625	7.89
+243.133636474609	7807.06982421875	8.06
+244.092803955078	65509.8125	67.65
+245.076950073242	60033.27734375	61.99
+258.109161376953	24368.775390625	25.16
+262.103668212891	46524.4375	48.04
+272.436157226562	3337.22216796875	3.45
+370.075561523438	3940.17626953125	4.07
+375.224273681641	4388.0234375	4.53
+
+RECORD_TITLE: MZ:375.1869 | RT:51.4 | grpid:551 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016
+AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
+XCMS groupid (grpid): 551
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 28
+PK$PEAK: m/z int. rel.int.
+101.071304321289	13405.0166015625	28.5
+102.055389404297	19491.09765625	41.43
+126.051071166992	4171.79443359375	8.87
+127.086936950684	4155.50390625	8.83
+129.065826416016	15192.037109375	32.3
+129.102432250977	36090.9375	76.72
+130.050155639648	14107.7939453125	29.99
+130.086456298828	5143.40380859375	10.93
+133.060531616211	3740.83520507812	7.95
+133.748901367188	3103.28247070312	6.6
+136.477584838867	2915.7431640625	6.2
+142.086364746094	11976.8603515625	25.46
+147.076400756836	14603.099609375	31.04
+147.112686157227	3662.69213867188	7.79
+148.060699462891	4209.46484375	8.95
+157.096740722656	4075.9033203125	8.66
+161.092239379883	16693.763671875	35.49
+169.096786499023	3817.42358398438	8.12
+183.113143920898	3643.21752929688	7.74
+187.107543945312	47041.01953125	100
+196.144393920898	5677.302734375	12.07
+197.129669189453	5822.47900390625	12.38
+201.085174560547	4060.3837890625	8.63
+215.102142333984	6438.32470703125	13.69
+229.118667602539	6618.83740234375	14.07
+240.494720458984	3784.48266601562	8.05
+262.140350341797	4663.99462890625	9.91
+321.792327880859	3053.04345703125	6.49
+
+RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 375.186798095703
+AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
+XCMS groupid (grpid): 551
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 27
+PK$PEAK: m/z int. rel.int.
+101.071662902832	7235.58251953125	8.78
+102.055229187012	3702.70141601562	4.49
+116.034523010254	3825.14379882812	4.64
+129.066223144531	7568.572265625	9.18
+129.102279663086	13733.3583984375	16.66
+130.050003051758	82448.1328125	100
+133.060943603516	20847.146484375	25.29
+134.045013427734	12797.107421875	15.52
+141.102508544922	14515.962890625	17.61
+147.076507568359	61882.99609375	75.06
+155.081802368164	3509.08325195312	4.26
+156.102432250977	18153.47265625	22.02
+157.133453369141	3894.947265625	4.72
+183.113586425781	5449.728515625	6.61
+196.144577026367	21009.4921875	25.48
+197.128768920898	28767.4609375	34.89
+200.139434814453	7096.67138671875	8.61
+201.123565673828	49165.94921875	59.63
+203.103652954102	4732.1533203125	5.74
+214.155090332031	5978.4208984375	7.25
+215.139877319336	6628.8154296875	8.04
+217.117294311523	3826.9013671875	4.64
+225.12385559082	3641.32592773438	4.42
+234.206329345703	3346.74047851562	4.06
+245.759918212891	3233.3134765625	3.92
+297.19140625	3240.19653320312	3.93
+357.176025390625	3393.13134765625	4.12
+
+RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 375.186767578125
+AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
+XCMS groupid (grpid): 551
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 29
+PK$PEAK: m/z int. rel.int.
+101.0712890625	5265.71240234375	6.76
+102.055549621582	6733.99853515625	8.64
+116.071098327637	3403.06518554688	4.37
+129.10221862793	4393.14404296875	5.64
+130.049911499023	77895.6953125	100
+130.086135864258	6250.83642578125	8.02
+133.060974121094	5879.931640625	7.55
+138.09130859375	3444.41015625	4.42
+141.102310180664	12162.4892578125	15.61
+147.076370239258	52952.89453125	67.98
+147.11344909668	6948.26806640625	8.92
+147.126327514648	3273.52368164062	4.2
+155.118515014648	5058.38232421875	6.49
+156.1015625	6040.298828125	7.75
+178.636856079102	3053.07153320312	3.92
+183.113235473633	6492.693359375	8.34
+184.096328735352	3400.216796875	4.37
+187.106948852539	25908.306640625	33.26
+197.12858581543	4621.884765625	5.93
+200.139801025391	11779.333984375	15.12
+201.123291015625	63128.55078125	81.04
+215.138671875	6260.9638671875	8.04
+220.134338378906	3489.81298828125	4.48
+222.507934570312	3023.87622070312	3.88
+260.195739746094	3417.94409179688	4.39
+276.167419433594	6337.36376953125	8.14
+277.587829589844	3088.16577148438	3.96
+358.832824707031	4319.5302734375	5.55
+375.233215332031	6744.6181640625	8.66
+
+RECORD_TITLE: MZ:375.1871 | RT:51.6 | grpid:551 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 375.187103271484
+AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
+XCMS groupid (grpid): 551
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 36
+PK$PEAK: m/z int. rel.int.
+100.076263427734	7546.1962890625	5.66
+100.76611328125	3715.6416015625	2.79
+101.071418762207	15644.1923828125	11.74
+102.055656433105	27232.814453125	20.44
+104.107398986816	133236.9375	100
+117.102561950684	18057.859375	13.55
+118.086250305176	3072.15063476562	2.31
+125.000221252441	13350.2626953125	10.02
+129.066223144531	4145.56787109375	3.11
+129.101852416992	3525.40478515625	2.65
+130.049911499023	71302.4609375	53.52
+131.117752075195	6242.31982421875	4.69
+133.060928344727	14907.283203125	11.19
+134.044799804688	3702.80419921875	2.78
+138.09130859375	5410.58154296875	4.06
+140.069320678711	3791.55810546875	2.85
+141.918716430664	3378.80908203125	2.54
+147.076293945312	55313.73828125	41.52
+156.102508544922	3269.0595703125	2.45
+181.061004638672	3989.51953125	2.99
+183.112457275391	26210.86328125	19.67
+184.073608398438	15300.357421875	11.48
+185.055694580078	4168.3134765625	3.13
+201.123321533203	21752.84765625	16.33
+206.244659423828	3507.85083007812	2.63
+207.015274047852	5268.3427734375	3.95
+215.139846801758	15175.44921875	11.39
+227.066329956055	12407.1875	9.31
+229.117889404297	5261.74853515625	3.95
+240.100814819336	3763.12744140625	2.82
+244.093368530273	14348.1962890625	10.77
+245.076995849609	17332.78125	13.01
+258.109802246094	59167.54296875	44.41
+262.103057861328	5984.1650390625	4.49
+311.065277099609	3691.60766601562	2.77
+375.222900390625	7451.01513671875	5.59
+
+RECORD_TITLE: MZ:375.1869 | RT:51.6 | grpid:551 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 375.186859130859
+AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
+XCMS groupid (grpid): 551
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 23
+PK$PEAK: m/z int. rel.int.
+101.071601867676	12710.5751953125	19.58
+102.055297851562	26777.037109375	41.25
+106.278053283691	2853.70825195312	4.4
+122.972595214844	2884.09375	4.44
+125.034408569336	3246.0478515625	5
+125.047492980957	5959.91162109375	9.18
+126.050323486328	12257.2783203125	18.88
+129.066040039062	22896.1015625	35.27
+129.102401733398	64916.0234375	100
+130.049789428711	4824.482421875	7.43
+130.086364746094	15460.0498046875	23.82
+134.044662475586	5043.2861328125	7.77
+137.581970214844	2854.84887695312	4.4
+147.11311340332	15804.31640625	24.35
+148.060287475586	3264.37744140625	5.03
+183.113250732422	19118.001953125	29.45
+187.108016967773	17728.015625	27.31
+196.144744873047	15828.9775390625	24.38
+197.128570556641	23167.3984375	35.69
+201.122421264648	3693.38549804688	5.69
+229.118041992188	7423.732421875	11.44
+262.137420654297	9826.9990234375	15.14
+291.134735107422	3265.45678710938	5.03
+
+RECORD_TITLE: MZ:375.1869 | RT:51.6 | grpid:551 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016
+AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
+XCMS groupid (grpid): 551
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 21
+PK$PEAK: m/z int. rel.int.
+101.071319580078	16489.58203125	29.07
+101.288635253906	3558.95239257812	6.27
+129.066070556641	6207.2783203125	10.94
+129.10237121582	12822.3798828125	22.6
+130.049942016602	56727.26953125	100
+133.060806274414	14748.9638671875	26
+134.04426574707	12203.982421875	21.51
+138.091110229492	3501.79833984375	6.17
+141.101913452148	14260.5947265625	25.14
+147.076263427734	41811.7578125	73.71
+155.117874145508	7255.27978515625	12.79
+156.101623535156	6652.86572265625	11.73
+157.134048461914	3638.13452148438	6.41
+177.563690185547	3152.11474609375	5.56
+183.113159179688	12251.822265625	21.6
+196.144088745117	18498.125	32.61
+197.128128051758	21672.10546875	38.2
+200.139190673828	19149.88671875	33.76
+201.123733520508	34482.609375	60.79
+203.102203369141	14561.48046875	25.67
+260.471221923828	3444.17211914062	6.07
+
+RECORD_TITLE: MZ:375.1867 | RT:51.6 | grpid:551 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 375.186706542969
+AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
+XCMS groupid (grpid): 551
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 25
+PK$PEAK: m/z int. rel.int.
+102.055549621582	13487.74609375	44.88
+116.070671081543	5957.71142578125	19.83
+118.882690429688	2930.4892578125	9.75
+129.065536499023	2792.34545898438	9.29
+130.049957275391	18392.673828125	61.21
+132.102127075195	4678.94921875	15.57
+133.060562133789	24282.31640625	80.81
+141.102493286133	7010.25146484375	23.33
+147.076858520508	6090.03662109375	20.27
+148.060409545898	5299.95849609375	17.64
+155.118087768555	13071.4150390625	43.5
+183.113250732422	13759.0419921875	45.79
+187.107757568359	30050.21484375	100
+188.116851806641	3119.83715820312	10.38
+197.129058837891	13456.390625	44.78
+199.072799682617	3454.95458984375	11.5
+200.139236450195	29500.130859375	98.17
+201.123519897461	17738.3828125	59.03
+215.138946533203	15552.9130859375	51.76
+216.982376098633	3606.55419921875	12
+244.092468261719	4297.216796875	14.3
+249.166625976562	3427.99584960938	11.41
+276.167205810547	18164.0859375	60.45
+375.233428955078	5857.43798828125	19.49
+377.149841308594	3169.154296875	10.55
+
+RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625
+AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
+XCMS groupid (grpid): 596
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 17
+PK$PEAK: m/z int. rel.int.
+102.766708374023	3929.609375	7.41
+117.806762695312	3366.19604492188	6.35
+118.686012268066	3622.3388671875	6.83
+123.743171691895	3217.89379882812	6.07
+125.071006774902	5570.35595703125	10.5
+128.317962646484	2899.56469726562	5.47
+136.075881958008	20010.845703125	37.73
+155.045272827148	3647.17114257812	6.88
+165.054244995117	5754.60986328125	10.85
+167.081008911133	6179.26220703125	11.65
+175.066543579102	3524.22631835938	6.64
+185.092147827148	53042.44140625	100
+196.061447143555	4606.38916015625	8.68
+213.08674621582	5382.7021484375	10.15
+279.134704589844	22566.8359375	42.54
+317.111999511719	7535.61669921875	14.21
+359.123138427734	5193.3125	9.79
+
+RECORD_TITLE: MZ:394.1605 | RT:113 | grpid:596 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 394.160461425781
+AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
+XCMS groupid (grpid): 596
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 17
+PK$PEAK: m/z int. rel.int.
+125.071266174316	18474.486328125	35.71
+136.07585144043	26903.927734375	52
+142.836349487305	3245.5166015625	6.27
+147.454162597656	3399.47290039062	6.57
+151.377349853516	3015.4287109375	5.83
+167.082138061523	5944.7177734375	11.49
+182.081329345703	4438.41357421875	8.58
+185.091857910156	51733.65234375	100
+196.059860229492	4624.06640625	8.94
+211.785034179688	3312.98022460938	6.4
+213.087020874023	7644.798828125	14.78
+243.112808227539	6943.72216796875	13.42
+243.903228759766	3231.54345703125	6.25
+279.133819580078	18169.6484375	35.12
+317.114227294922	13560.7890625	26.21
+359.126098632812	3799.70556640625	7.34
+394.346771240234	3509.42309570312	6.78
+
+RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375
+AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
+XCMS groupid (grpid): 612
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 21
+PK$PEAK: m/z int. rel.int.
+116.995132446289	136892.984375	1.66
+124.999984741211	42946.36328125	0.52
+136.999877929688	238328.71875	2.89
+140.010681152344	93211.8828125	1.13
+140.528503417969	8499.00390625	0.1
+155.010330200195	8256080.5	100
+173.020904541016	679665.5625	8.23
+173.036026000977	18195.396484375	0.22
+178.950942993164	31425.779296875	0.38
+196.037170410156	44366.0078125	0.54
+201.402801513672	7493.45556640625	0.09
+211.03645324707	526844.25	6.38
+213.640502929688	9425.62890625	0.11
+216.965560913086	144223.203125	1.75
+229.04704284668	521291.78125	6.31
+234.9765625	620313.9375	7.51
+247.057693481445	135150.9375	1.64
+291.002990722656	192032.71875	2.33
+309.012908935547	35465.66796875	0.43
+311.400085449219	10430.2568359375	0.13
+376.881713867188	8704.376953125	0.11
+
+RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953
+AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
+XCMS groupid (grpid): 612
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 17
+PK$PEAK: m/z int. rel.int.
+100.988975524902	47076.8515625	31.69
+108.061096191406	3763.66381835938	2.53
+109.599235534668	2997.06420898438	2.02
+116.994995117188	3539.68872070312	2.38
+155.010345458984	148573.859375	100
+156.014068603516	18942.033203125	12.75
+157.014785766602	85852.5703125	57.78
+159.085784912109	3452.07983398438	2.32
+169.349212646484	3243.4013671875	2.18
+173.020584106445	4780.51318359375	3.22
+173.584411621094	3040.2529296875	2.05
+175.025650024414	7430.17431640625	5
+193.485229492188	3269.10034179688	2.2
+211.036483764648	4254.63330078125	2.86
+231.051712036133	6051.41162109375	4.07
+234.976608276367	3502.38916015625	2.36
+236.98127746582	5809.45556640625	3.91
+
+RECORD_TITLE: MZ:401.0603 | RT:34.2 | grpid:612 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953
+AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918
+XCMS groupid (grpid): 612
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 23
+PK$PEAK: m/z int. rel.int.
+116.995010375977	152569.53125	1.82
+123.777450561523	8107.2958984375	0.1
+124.999740600586	60736.56640625	0.72
+136.999847412109	264684	3.15
+140.010818481445	98667.4140625	1.17
+140.450241088867	8842.6044921875	0.11
+155.010284423828	8400667	100
+173.020843505859	720799.75	8.58
+178.950073242188	34890.97265625	0.42
+195.501876831055	7862.93017578125	0.09
+196.036972045898	55461.46484375	0.66
+211.036422729492	526707.8125	6.27
+216.965789794922	140906.8125	1.68
+222.872299194336	7800.2646484375	0.09
+229.046951293945	499441.21875	5.95
+229.070068359375	19001.33984375	0.23
+234.976547241211	646214.5	7.69
+247.057281494141	127103.421875	1.51
+257.992340087891	16358.1513671875	0.19
+291.002960205078	215600.65625	2.57
+309.01318359375	13654.2666015625	0.16
+364.542114257812	7702.04541015625	0.09
+404.745391845703	7731.3017578125	0.09
+
+RECORD_TITLE: MZ:401.0604 | RT:34.2 | grpid:612 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 401.060363769531
+AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918
+XCMS groupid (grpid): 612
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 15
+PK$PEAK: m/z int. rel.int.
+100.988807678223	40817.30859375	25.9
+101.309761047363	3056.51245117188	1.94
+141.789901733398	3405.86743164062	2.16
+155.010375976562	157578.765625	100
+156.01383972168	16251.8291015625	10.31
+157.014694213867	89120.7421875	56.56
+173.020965576172	6775.59033203125	4.3
+175.025650024414	12913.28515625	8.19
+211.03694152832	5124.314453125	3.25
+213.039443969727	4484.9384765625	2.85
+229.047058105469	4443.03955078125	2.82
+231.051651000977	4658.02783203125	2.96
+236.980819702148	4265.56103515625	2.71
+254.277374267578	4000.4482421875	2.54
+373.381866455078	3680.00122070312	2.34
+
+RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 404.141937255859
+AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
+XCMS groupid (grpid): 618
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
+136.051010131836	4214.84375	1.66
+136.061798095703	154229.46875	60.57
+137.045776367188	254645.9375	100
+152.028915405273	3706.61962890625	1.46
+176.857574462891	3244.943359375	1.27
+191.558868408203	3635.75805664062	1.43
+215.409362792969	3903.9443359375	1.53
+254.295944213867	4236.8359375	1.66
+
+RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125
+AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
+XCMS groupid (grpid): 618
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 6
+PK$PEAK: m/z int. rel.int.
+136.061737060547	186923.140625	67.72
+137.045791625977	276035.78125	100
+149.350723266602	2960.25122070312	1.07
+155.559341430664	3138.55590820312	1.14
+207.745498657227	2866.4462890625	1.04
+305.455352783203	3670.34033203125	1.33
+
+RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625
+AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
+XCMS groupid (grpid): 625
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 31
+PK$PEAK: m/z int. rel.int.
+102.055419921875	29241.109375	5.9
+104.053215026855	36839.7578125	7.44
+109.02864074707	18452.52734375	3.72
+111.270988464355	3561.50805664062	0.72
+116.052536010742	3233.939453125	0.65
+116.070777893066	13699.947265625	2.77
+126.055152893066	96099.703125	19.4
+127.451728820801	3604.42553710938	0.73
+130.050262451172	4331.92431640625	0.87
+132.102096557617	40127.29296875	8.1
+138.054977416992	495429.3125	100
+143.08235168457	5169.75390625	1.04
+144.0654296875	110722.25	22.35
+144.076126098633	5807.7001953125	1.17
+159.075912475586	12614.484375	2.55
+161.074722290039	4780.4208984375	0.96
+163.027908325195	3617.16259765625	0.73
+168.065414428711	104829.1171875	21.16
+171.076583862305	7918.15283203125	1.6
+173.12809753418	6250.19384765625	1.26
+179.168167114258	3541.37573242188	0.71
+186.075805664062	92374.96875	18.65
+187.071105957031	19836.36328125	4
+189.06901550293	20552.5390625	4.15
+189.086181640625	6041.65234375	1.22
+201.086990356445	23055.71875	4.65
+270.140502929688	3485.42749023438	0.7
+276.108459472656	36373.86328125	7.34
+293.534423828125	3759.82836914062	0.76
+302.942840576172	3783.8955078125	0.76
+344.885498046875	3337.09936523438	0.67
+
+RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375
+AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
+XCMS groupid (grpid): 641
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
+101.072120666504	3460.662109375	2.89
+130.050003051758	23700.412109375	19.76
+143.118316650391	6467.0634765625	5.39
+147.076400756836	57435.73046875	47.89
+171.114654541016	3607.89379882812	3.01
+187.107620239258	12488.6435546875	10.41
+212.347091674805	2953.01245117188	2.46
+227.102462768555	13762.5078125	11.47
+244.129257202148	119940.1875	100
+291.886047363281	3740.046875	3.12
+299.767974853516	4064.77465820312	3.39
+
+RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641
+AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
+XCMS groupid (grpid): 651
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 50
+PK$PEAK: m/z int. rel.int.
+101.071632385254	21183.01171875	8.79
+110.024345397949	4356.50732421875	1.81
+115.050491333008	95092.8828125	39.44
+115.058029174805	5113.0302734375	2.12
+125.035163879395	3798.44970703125	1.58
+128.03466796875	7057.6240234375	2.93
+129.066192626953	14344.888671875	5.95
+132.076797485352	241117.15625	100
+136.039596557617	19952.20703125	8.27
+138.091293334961	7483.42236328125	3.1
+139.050628662109	14222.2255859375	5.9
+139.131530761719	3395.9853515625	1.41
+153.06575012207	6803.0126953125	2.82
+156.076614379883	6305.38037109375	2.62
+164.034301757812	8484.1953125	3.52
+167.044952392578	8397.5390625	3.48
+170.983276367188	3608.68090820312	1.5
+181.060546875	27577.30859375	11.44
+182.129257202148	23290.46875	9.66
+183.112838745117	27057.6171875	11.22
+183.282043457031	3755.23095703125	1.56
+184.071365356445	23913.513671875	9.92
+185.092208862305	13970.9443359375	5.79
+198.087966918945	5590.96142578125	2.32
+201.086441040039	5095.77099609375	2.11
+209.055572509766	59876.9453125	24.83
+211.107772827148	12975.3623046875	5.38
+213.087799072266	5400.66064453125	2.24
+215.114074707031	5145.68017578125	2.13
+220.108795166016	14700.2373046875	6.1
+221.093078613281	4728.6259765625	1.96
+226.082061767578	96564.5859375	40.05
+226.604354858398	3716.79638671875	1.54
+237.134994506836	4390.27392578125	1.82
+238.118011474609	13940.3623046875	5.78
+243.108535766602	103141.328125	42.78
+263.102355957031	24783.052734375	10.28
+266.114227294922	19456.26953125	8.07
+279.144805908203	32799.67578125	13.6
+280.128326416016	29510.955078125	12.24
+283.140472412109	6341.9501953125	2.63
+285.156372070312	5746.60009765625	2.38
+303.174591064453	3790.90161132812	1.57
+304.180053710938	17383.96875	7.21
+308.125305175781	15675.556640625	6.5
+324.118499755859	8504.177734375	3.53
+325.152770996094	6104.4619140625	2.53
+342.175933837891	6313.189453125	2.62
+372.336669921875	3619.55493164062	1.5
+382.172210693359	4940.5458984375	2.05
+
+RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375
+AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
+XCMS groupid (grpid): 661
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
+102.055618286133	3558.69995117188	20.47
+120.081420898438	3910.62768554688	22.49
+132.10188293457	4685.72998046875	26.95
+139.996002197266	3161.169921875	18.18
+164.107666015625	5133.0185546875	29.52
+169.504211425781	3314.57250976562	19.06
+230.140182495117	3358.00244140625	19.31
+241.255187988281	3994.02172851562	22.97
+243.135986328125	4222.09765625	24.28
+339.154357910156	17388.83984375	100
+387.176788330078	4423.681640625	25.44
+
+RECORD_TITLE: MZ:422.249 | RT:77.5 | grpid:661 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 422.248962402344
+AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
+XCMS groupid (grpid): 661
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
+120.080558776855	4530.3798828125	17.86
+132.1025390625	3071.50122070312	12.11
+152.552886962891	3656.74609375	14.41
+164.107437133789	5435.71533203125	21.43
+174.759521484375	3360.31762695312	13.25
+243.135345458984	3760.61889648438	14.82
+244.20588684082	3930.2548828125	15.49
+267.45654296875	4267.03759765625	16.82
+339.155120849609	25369.70703125	100
+404.268035888672	3815.27880859375	15.04
+438.548736572266	3631.70874023438	14.32
+442.898986816406	3885.36962890625	15.31
+
+RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703
+AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
+XCMS groupid (grpid): 664
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 25
+PK$PEAK: m/z int. rel.int.
+101.071411132812	46732.83203125	5.16
+102.055374145508	88983.625	9.83
+103.054443359375	24983.80859375	2.76
+105.530052185059	3419.52978515625	0.38
+110.183616638184	3628.88647460938	0.4
+120.081016540527	905217.25	100
+129.066268920898	31941.962890625	3.53
+130.049987792969	396376.3125	43.79
+131.049407958984	5914.91162109375	0.65
+147.076416015625	280807.375	31.02
+172.265274047852	3955.26342773438	0.44
+186.091079711914	48435.109375	5.35
+195.076812744141	14915.5986328125	1.65
+204.101287841797	5574.19091796875	0.62
+206.006805419922	3512.30712890625	0.39
+213.086929321289	7143.0380859375	0.79
+223.071517944336	24099.07421875	2.66
+231.111724853516	4500.54296875	0.5
+240.097366333008	25176.005859375	2.78
+241.081497192383	67114.1484375	7.41
+249.123306274414	153377.234375	16.94
+258.108184814453	74684.1171875	8.25
+276.116180419922	4201.1201171875	0.46
+277.118377685547	22414.9140625	2.48
+410.809265136719	3803.65478515625	0.42
+
+RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 429.136749267578
+AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
+XCMS groupid (grpid): 678
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 34
+PK$PEAK: m/z int. rel.int.
+100.719017028809	3763.74951171875	0.58
+109.076683044434	18840.978515625	2.91
+110.071876525879	18479.02734375	2.85
+112.021873474121	78056.578125	12.04
+114.037590026855	15555.1708984375	2.4
+122.071655273438	7511.3359375	1.16
+126.549896240234	3256.05395507812	0.5
+127.032569885254	457077.0625	70.5
+128.040374755859	648347.875	100
+129.048141479492	51665.93359375	7.97
+136.087417602539	19430.15625	3
+137.09489440918	21665.439453125	3.34
+138.102462768555	31454.048828125	4.85
+139.032348632812	69653.890625	10.74
+140.147064208984	3347.60473632812	0.52
+141.048049926758	132073.6875	20.37
+145.079452514648	3976.85620117188	0.61
+155.081192016602	30549.0234375	4.71
+160.029907226562	30861.3671875	4.76
+164.081466674805	7815.2744140625	1.21
+167.027679443359	6606.12353515625	1.02
+168.059814453125	8062.05712890625	1.24
+169.067153930664	6428.11572265625	0.99
+170.07453918457	153756.453125	23.72
+182.092361450195	359509.125	55.45
+184.108322143555	22293.837890625	3.44
+185.037658691406	81344.8984375	12.55
+208.914321899414	3762.73291015625	0.58
+212.58805847168	3808.69091796875	0.59
+214.064086914062	37700.02734375	5.81
+215.073211669922	13744.177734375	2.12
+216.080032348633	237749.8125	36.67
+217.347595214844	4307.0146484375	0.66
+429.138000488281	48227.66796875	7.44
+
+RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 429.136657714844
+AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
+XCMS groupid (grpid): 678
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 33
+PK$PEAK: m/z int. rel.int.
+109.076507568359	22044.865234375	3.31
+112.021881103516	66717.8671875	10.01
+114.025039672852	16686.34765625	2.5
+114.03784942627	6451.80712890625	0.97
+122.071868896484	6111.48876953125	0.92
+127.032615661621	440292.4375	66.09
+128.040405273438	666185.875	100
+129.048217773438	59429.23046875	8.92
+136.077117919922	5078.5029296875	0.76
+136.087295532227	17557.265625	2.64
+137.094985961914	34755.11328125	5.22
+138.102890014648	20192.841796875	3.03
+139.032318115234	79038.703125	11.86
+141.048095703125	135454.359375	20.33
+155.081649780273	32676.794921875	4.91
+156.059188842773	3926.3798828125	0.59
+160.030471801758	23645.40234375	3.55
+164.082214355469	5227.69775390625	0.78
+167.027481079102	8476.669921875	1.27
+169.067855834961	4015.56958007812	0.6
+170.074661254883	128845.4375	19.34
+182.092468261719	363728.375	54.6
+184.108291625977	17903.1328125	2.69
+185.037673950195	76403.6640625	11.47
+200.7451171875	3717.48681640625	0.56
+214.064651489258	40731.85546875	6.11
+215.071594238281	30723.140625	4.61
+216.080001831055	235382.03125	35.33
+220.97737121582	4221.736328125	0.63
+328.149810791016	4235.30517578125	0.64
+429.136077880859	48445.8046875	7.27
+429.189208984375	7144.87353515625	1.07
+443.335296630859	3914.4736328125	0.59
+
+RECORD_TITLE: MZ:429.1368 | RT:71.4 | grpid:678 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 429.136810302734
+AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
+XCMS groupid (grpid): 678
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 32
+PK$PEAK: m/z int. rel.int.
+100.022125244141	4625.44140625	0.64
+109.076416015625	19346.69921875	2.69
+110.071472167969	8704.068359375	1.21
+110.401245117188	3418.24340820312	0.47
+112.021965026855	87844.1875	12.2
+113.366981506348	3165.77563476562	0.44
+114.024726867676	6157.892578125	0.86
+114.037490844727	8374.06640625	1.16
+122.071517944336	5513.88037109375	0.77
+127.032569885254	459943.3125	63.89
+128.040390014648	719854	100
+129.048110961914	53584.71875	7.44
+131.77490234375	3932.56909179688	0.55
+136.086624145508	26817.744140625	3.73
+137.094833374023	33191.3671875	4.61
+138.102523803711	31406.271484375	4.36
+139.032531738281	85316.6328125	11.85
+140.118148803711	4881.15966796875	0.68
+141.048004150391	152383.03125	21.17
+155.081878662109	42803.56640625	5.95
+156.059112548828	3953.724609375	0.55
+160.029403686523	26025.349609375	3.62
+164.081985473633	6645.40478515625	0.92
+167.027862548828	4613.89794921875	0.64
+170.074584960938	162332.828125	22.55
+182.092346191406	357397.625	49.65
+184.10823059082	20024.080078125	2.78
+185.037933349609	71179.25	9.89
+214.063705444336	40155.98046875	5.58
+215.072799682617	20763.31640625	2.88
+216.080032348633	214835.734375	29.84
+429.137145996094	43531.05078125	6.05
+
+RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422
+AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
+XCMS groupid (grpid): 678
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 38
+PK$PEAK: m/z int. rel.int.
+107.576271057129	4735.4990234375	0.59
+109.07649230957	21691.41796875	2.68
+110.071670532227	13312.728515625	1.65
+112.021759033203	87364.3046875	10.8
+114.037368774414	16917.806640625	2.09
+115.541198730469	3385.00244140625	0.42
+121.469749450684	3152.97924804688	0.39
+122.07152557373	6929.45947265625	0.86
+126.233474731445	3327.49194335938	0.41
+127.032577514648	527242.625	65.2
+128.040374755859	808653.5	100
+129.048263549805	64529.76171875	7.98
+129.066558837891	4622.013671875	0.57
+136.077026367188	5215.736328125	0.64
+136.086959838867	22264.021484375	2.75
+137.094802856445	40026.484375	4.95
+138.102523803711	30174.3828125	3.73
+139.032348632812	74597.046875	9.22
+140.118377685547	5621.3935546875	0.7
+141.04801940918	154674.65625	19.13
+142.019592285156	3923.31298828125	0.49
+155.081085205078	37450.2578125	4.63
+158.311553955078	3326.94677734375	0.41
+160.030166625977	29954.84375	3.7
+160.364395141602	3934.6845703125	0.49
+164.08171081543	7851.50390625	0.97
+167.027648925781	17623.96875	2.18
+168.05908203125	4920.30078125	0.61
+170.07453918457	172543.546875	21.34
+182.092407226562	422166.375	52.21
+184.107681274414	29921.416015625	3.7
+185.037811279297	103199.3671875	12.76
+192.237030029297	4258.80029296875	0.53
+214.064086914062	41890.56640625	5.18
+215.072387695312	30280.93359375	3.74
+216.080032348633	273273.9375	33.79
+429.138336181641	53041.6484375	6.56
+429.190673828125	6378.42626953125	0.79
+
+RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594
+AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
+XCMS groupid (grpid): 699
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 10
+PK$PEAK: m/z int. rel.int.
+114.550689697266	3498.04321289062	3.12
+126.055046081543	4136.9013671875	3.69
+198.05632019043	3261.10668945312	2.91
+211.105438232422	20831.2734375	18.6
+238.933578491211	3566.369140625	3.18
+308.157409667969	49625.7265625	44.32
+308.725555419922	3355.22119140625	3
+391.194641113281	36035.12109375	32.18
+419.187896728516	22114.62890625	19.75
+436.216918945312	111983.46875	100
+
+RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047
+AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
+XCMS groupid (grpid): 705
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 10
+PK$PEAK: m/z int. rel.int.
+132.101959228516	26250.365234375	82.02
+147.764419555664	3555.626953125	11.11
+173.128616333008	14910.4609375	46.59
+219.134216308594	19101.32421875	59.68
+237.121032714844	7274.22998046875	22.73
+241.079193115234	6411.599609375	20.03
+272.117065429688	3352.75439453125	10.48
+338.132080078125	19161.25	59.87
+434.605041503906	3691.54809570312	11.53
+437.200073242188	32005.328125	100
+
+RECORD_TITLE: MZ:437.26 | RT:82.9 | grpid:705 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 437.260040283203
+AC$CHROMATOGRAPHY: RETENTION_TIME 82.86993
+XCMS groupid (grpid): 705
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 17
+PK$PEAK: m/z int. rel.int.
+101.581962585449	3264.87109375	10.21
+116.071166992188	3482.65063476562	10.89
+132.102020263672	19473.271484375	60.91
+140.506622314453	3661.59790039062	11.45
+166.32194519043	3513.9169921875	10.99
+173.128753662109	15184.3408203125	47.5
+190.630355834961	3462.4130859375	10.83
+219.134170532227	18775.388671875	58.73
+223.021774291992	3237.18212890625	10.13
+237.121124267578	13793.3681640625	43.15
+241.079345703125	14506.5341796875	45.38
+272.986541748047	3474.1796875	10.87
+298.806793212891	3269.32861328125	10.23
+319.409149169922	3631.1552734375	11.36
+328.813140869141	3904.8525390625	12.21
+338.132141113281	23234.115234375	72.68
+437.202575683594	31969.298828125	100
+
+RECORD_TITLE: MZ:452.1902 | RT:112.8 | grpid:739 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
+AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
+XCMS groupid (grpid): 739
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 4
+PK$PEAK: m/z int. rel.int.
+173.128677368164	4687.68310546875	10.24
+242.185913085938	4649.87841796875	10.16
+431.172515869141	3883.38818359375	8.48
+452.188873291016	45768.69140625	100
+
+RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
+AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
+XCMS groupid (grpid): 739
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 7
+PK$PEAK: m/z int. rel.int.
+102.97029876709	3784.47021484375	9.16
+104.049896240234	3122.90185546875	7.56
+116.335182189941	3076.12817382812	7.45
+116.576026916504	2942.82885742188	7.12
+173.128372192383	19179.625	46.43
+183.460662841797	3233.1337890625	7.83
+452.1904296875	41310.8359375	100
+
+RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
+AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
+XCMS groupid (grpid): 757
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 6
+PK$PEAK: m/z int. rel.int.
+112.037246704102	77182.6015625	4.57
+150.591278076172	5008.4482421875	0.3
+153.052520751953	54224.6796875	3.21
+194.079025268555	6284.025390625	0.37
+224.089447021484	78458.5234375	4.65
+242.099761962891	1689058.875	100
+
+RECORD_TITLE: MZ:461.2099 | RT:77.5 | grpid:757 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
+AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
+XCMS groupid (grpid): 757
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
+108.938446044922	3487.57153320312	0.29
+110.10814666748	3973.40063476562	0.33
+112.037155151367	50994.21484375	4.27
+143.304336547852	4037.703125	0.34
+153.052108764648	29027.23828125	2.43
+194.078918457031	4671.78271484375	0.39
+224.089462280273	48872.16015625	4.09
+242.09977722168	1194436.5	100
+483.839416503906	4609.6552734375	0.39
+
+RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156
+AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
+XCMS groupid (grpid): 759
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 33
+PK$PEAK: m/z int. rel.int.
+102.055290222168	25408.091796875	7.69
+114.073616027832	4833.80419921875	1.46
+115.087074279785	4629.81689453125	1.4
+116.070701599121	7154.1357421875	2.16
+118.086708068848	16256.9169921875	4.92
+120.065902709961	45274.0078125	13.7
+127.086898803711	6351.52294921875	1.92
+129.102325439453	330451.9375	100
+130.050109863281	20902.541015625	6.33
+139.086563110352	4282.58251953125	1.3
+141.065887451172	19794.552734375	5.99
+143.081634521484	4180.470703125	1.27
+145.060836791992	12183.693359375	3.69
+155.082183837891	6239.6240234375	1.89
+155.117782592773	16064.8671875	4.86
+157.097106933594	126526.3125	38.29
+159.076431274414	88771.7109375	26.86
+169.824691772461	3394.9814453125	1.03
+173.09196472168	47060.4453125	14.24
+175.107482910156	14841.31640625	4.49
+183.076766967773	6105.44970703125	1.85
+183.113021850586	14382.08203125	4.35
+187.071426391602	43003.76171875	13.01
+187.107849121094	41273.53125	12.49
+191.102890014648	6334.61572265625	1.92
+215.102142333984	27825.716796875	8.42
+252.097564697266	4154.2255859375	1.26
+262.139984130859	4305.97509765625	1.3
+270.107604980469	18771.7109375	5.68
+272.124145507812	107939.2109375	32.66
+274.102722167969	5811.99951171875	1.76
+288.119079589844	46286.41015625	14.01
+359.028900146484	14643.9267578125	4.43
+
+RECORD_TITLE: MZ:476.1868 | RT:81.2 | grpid:787 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 476.186828613281
+AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
+XCMS groupid (grpid): 787
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 25
+PK$PEAK: m/z int. rel.int.
+102.055404663086	20465.25	11.34
+102.06177520752	3275.78784179688	1.82
+103.278198242188	3364.96044921875	1.86
+112.885681152344	3330.005859375	1.85
+116.070892333984	18159.37890625	10.06
+126.054763793945	43490.20703125	24.1
+127.058601379395	15861.7431640625	8.79
+130.049987792969	19434.638671875	10.77
+131.052932739258	3582.9775390625	1.99
+138.054931640625	180482.1875	100
+139.058502197266	99697.390625	55.24
+144.065490722656	49917.9921875	27.66
+145.068832397461	21013.943359375	11.64
+148.06037902832	60128.3203125	33.32
+149.063781738281	16193.435546875	8.97
+164.992126464844	3413.22827148438	1.89
+168.065734863281	34263.20703125	18.98
+169.069137573242	19527.5078125	10.82
+186.076034545898	28047.16015625	15.54
+187.079391479492	15926.552734375	8.82
+218.489898681641	3360.4560546875	1.86
+276.075775146484	5057.33740234375	2.8
+292.791442871094	3937.0400390625	2.18
+302.142669677734	24162.619140625	13.39
+396.660095214844	3955.03051757812	2.19
+
+RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 476.186981201172
+AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
+XCMS groupid (grpid): 787
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 22
+PK$PEAK: m/z int. rel.int.
+102.055328369141	20673.876953125	11.67
+116.070785522461	22201.716796875	12.53
+126.055053710938	32399.587890625	18.28
+127.058502197266	7502.18603515625	4.23
+130.050018310547	7830.02587890625	4.42
+138.055023193359	177192.3125	100
+139.058303833008	75495.484375	42.61
+144.065582275391	48090.71875	27.14
+145.068878173828	14527.271484375	8.2
+148.060287475586	50748.44140625	28.64
+149.064025878906	19258.330078125	10.87
+168.065933227539	29146.37890625	16.45
+169.068939208984	18230.23046875	10.29
+186.076019287109	17442.25	9.84
+187.079437255859	19129.1875	10.8
+199.405822753906	3979.18115234375	2.25
+241.122634887695	3873.60595703125	2.19
+259.666381835938	4058.85961914062	2.29
+267.132629394531	3835.806640625	2.16
+276.075805664062	5290.05908203125	2.99
+301.139099121094	8046.48291015625	4.54
+302.141845703125	19948.310546875	11.26
+
+RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328
+AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
+XCMS groupid (grpid): 787
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 22
+PK$PEAK: m/z int. rel.int.
+102.055328369141	22602.8671875	8.37
+103.568260192871	3338.787109375	1.24
+109.02855682373	5442.65234375	2.02
+116.07088470459	19897.814453125	7.37
+117.074157714844	4382.4052734375	1.62
+126.055374145508	51406.1171875	19.04
+127.058456420898	22398.7109375	8.3
+130.050048828125	22067.697265625	8.17
+138.054916381836	269978.96875	100
+139.058486938477	126771.1875	46.96
+144.065582275391	61227.703125	22.68
+145.069046020508	33886.6875	12.55
+148.060440063477	91076.7421875	33.73
+149.064071655273	26683.80078125	9.88
+168.065292358398	40215.578125	14.9
+169.069198608398	34653.2890625	12.84
+186.076416015625	39170.015625	14.51
+187.079940795898	24879.5	9.22
+301.139862060547	19206.294921875	7.11
+302.141815185547	33403.7578125	12.37
+360.640808105469	4196.35400390625	1.55
+480.125091552734	3905.12133789062	1.45
+
+RECORD_TITLE: MZ:487.1776 | RT:66.7 | grpid:812 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 487.177612304688
+AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
+XCMS groupid (grpid): 812
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 6
+PK$PEAK: m/z int. rel.int.
+103.690208435059	5716.66162109375	0.05
+112.050834655762	10987300	100
+174.621200561523	5244.80419921875	0.05
+200.266555786133	5990.37744140625	0.05
+244.092468261719	104115.34375	0.95
+448.8837890625	6051.86181640625	0.06
+
+RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312
+AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908
+XCMS groupid (grpid): 812
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+112.050857543945	12582074	100
+244.092895507812	124155.421875	0.99
+294.906677246094	6473.75732421875	0.05
+
+RECORD_TITLE: MZ:494.1976 | RT:49.9 | grpid:830 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
+AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
+XCMS groupid (grpid): 830
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 31
+PK$PEAK: m/z int. rel.int.
+102.055335998535	154721.296875	15
+102.392883300781	3496.21337890625	0.34
+108.04434967041	4591.63720703125	0.45
+109.028770446777	37006.1171875	3.59
+112.050483703613	5202.08544921875	0.5
+114.055534362793	7487.91796875	0.73
+116.070945739746	152841.71875	14.82
+126.055137634277	384054.9375	37.24
+127.038932800293	16765.65234375	1.63
+130.049896240234	134547.890625	13.05
+131.064346313477	4367.2939453125	0.42
+133.538024902344	3557.1923828125	0.34
+134.355972290039	4310.93603515625	0.42
+138.054977416992	1031208.0625	100
+140.379119873047	4150.32763671875	0.4
+144.054061889648	6955.7412109375	0.67
+144.065582275391	279825.71875	27.14
+148.060394287109	517862.25	50.22
+168.051147460938	6748.05224609375	0.65
+168.065536499023	166781.046875	16.17
+186.076080322266	123645.5625	11.99
+219.097274780273	9423.3818359375	0.91
+230.102645874023	6362.16259765625	0.62
+258.096160888672	9424.5302734375	0.91
+285.323272705078	4496.87939453125	0.44
+291.116821289062	6737.97021484375	0.65
+301.107269287109	5462.4970703125	0.53
+301.138977050781	93043.8828125	9.02
+319.864624023438	4290.947265625	0.42
+329.134429931641	7357.294921875	0.71
+426.685913085938	4104.65283203125	0.4
+
+RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
+AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
+XCMS groupid (grpid): 830
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 29
+PK$PEAK: m/z int. rel.int.
+101.02392578125	4665.49853515625	0.46
+102.05541229248	139830.640625	13.9
+108.044906616211	7338.142578125	0.73
+109.028587341309	34949.8125	3.47
+110.060516357422	4515.4990234375	0.45
+114.055053710938	8607.400390625	0.86
+116.070930480957	143212.125	14.24
+126.055122375488	382392.125	38.01
+127.039169311523	22511.798828125	2.24
+130.049911499023	114702.28125	11.4
+136.169921875	4170.79638671875	0.41
+138.054992675781	1006045.75	100
+144.065567016602	271017.65625	26.94
+148.060394287109	530132.8125	52.69
+150.054046630859	3918.6318359375	0.39
+168.065612792969	182116.0625	18.1
+186.076141357422	123048.53125	12.23
+197.289779663086	4408.47607421875	0.44
+219.09797668457	7606.20068359375	0.76
+230.102798461914	9371.7431640625	0.93
+239.558517456055	4159.935546875	0.41
+258.096801757812	15609.2587890625	1.55
+291.118927001953	8675.626953125	0.86
+301.139556884766	84987.3046875	8.45
+302.220367431641	3734.84155273438	0.37
+329.133361816406	18578.4765625	1.85
+332.25048828125	4750.3056640625	0.47
+342.581665039062	3982.03881835938	0.4
+376.824645996094	3809.353515625	0.38
+
+RECORD_TITLE: MZ:498.1687 | RT:81.2 | grpid:840 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 498.168731689453
+AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
+XCMS groupid (grpid): 840
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 27
+PK$PEAK: m/z int. rel.int.
+110.071174621582	19027.2734375	1.64
+113.020904541016	9368.123046875	0.81
+126.054611206055	5812.5556640625	0.5
+127.031745910645	4190.18701171875	0.36
+136.075302124023	22934.310546875	1.98
+137.078796386719	9176.759765625	0.79
+138.054428100586	23509.2890625	2.03
+148.036193847656	6227.35693359375	0.54
+170.04133605957	5330.70458984375	0.46
+186.075622558594	4476.88330078125	0.39
+208.057647705078	61292.54296875	5.3
+210.997604370117	4414.2978515625	0.38
+214.955703735352	4026.87036132812	0.35
+226.068435668945	138242.484375	11.95
+236.147445678711	7551.0751953125	0.65
+241.538787841797	4289.0048828125	0.37
+279.094696044922	23287.87890625	2.01
+297.103424072266	4021.5634765625	0.35
+298.089477539062	604584.8125	52.24
+313.098754882812	4193.3427734375	0.36
+323.121063232422	447545.03125	38.67
+351.115936279297	177400.859375	15.33
+368.141418457031	7687.5947265625	0.66
+369.126556396484	840579.1875	72.63
+452.164520263672	46214.9140625	3.99
+480.158355712891	21752.802734375	1.88
+498.169158935547	1157278.375	100
+
+RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922
+AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
+XCMS groupid (grpid): 840
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 21
+PK$PEAK: m/z int. rel.int.
+106.049766540527	6611.89404296875	0.52
+110.071022033691	19734.185546875	1.56
+113.020729064941	9306.251953125	0.74
+136.075790405273	30731.45703125	2.43
+138.054565429688	21605.92578125	1.71
+167.347625732422	4180.2548828125	0.33
+180.837631225586	3948.50952148438	0.31
+184.057907104492	8015.86474609375	0.63
+208.058547973633	55579.5703125	4.39
+226.046966552734	7511.52294921875	0.59
+226.068435668945	155661.140625	12.3
+236.14729309082	4748.50634765625	0.38
+279.094757080078	26303.89453125	2.08
+298.089416503906	625621.25	49.43
+323.121215820312	485592.5	38.36
+351.116119384766	216191.140625	17.08
+368.143646240234	8117.44580078125	0.64
+369.126617431641	931572.6875	73.6
+452.164489746094	61435.125	4.85
+480.157287597656	16194.7509765625	1.28
+498.169281005859	1265792.25	100
+
+RECORD_TITLE: MZ:498.1697 | RT:81.3 | grpid:840 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 498.169708251953
+AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
+XCMS groupid (grpid): 840
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 13
+PK$PEAK: m/z int. rel.int.
+101.778099060059	3795.03295898438	25.33
+109.610725402832	3484.1552734375	23.26
+159.81298828125	3442.19995117188	22.98
+188.469665527344	3955.94091796875	26.41
+195.686859130859	3936.31909179688	26.27
+200.988327026367	3759.4541015625	25.09
+244.78190612793	4454.5654296875	29.73
+276.721008300781	3612.77392578125	24.12
+296.157531738281	4649.9521484375	31.04
+308.5830078125	4018.92358398438	26.83
+311.841857910156	3540.38208007812	23.63
+369.124267578125	5257.81591796875	35.1
+498.169372558594	14981.3701171875	100
+
+RECORD_TITLE: MZ:499.2504 | RT:129.3 | grpid:843 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
+AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
+XCMS groupid (grpid): 843
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
+118.086380004883	7052.74462890625	0.36
+119.035583496094	4770.26611328125	0.24
+137.045806884766	1959734	100
+143.80290222168	3752.88916015625	0.19
+185.164245605469	6015.66552734375	0.31
+188.177719116211	3627.47534179688	0.19
+231.17024230957	75057.1484375	3.83
+473.909973144531	4030.2705078125	0.21
+
+RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
+AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558
+XCMS groupid (grpid): 843
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0 
+PK$NUM_PEAK: 4
+PK$PEAK: m/z int. rel.int.
+110.034912109375	5403.05908203125	0.28
+118.08659362793	4443.796875	0.23
+137.045791625977	1921419.375	100
+231.170379638672	79803.1953125	4.15
+