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

"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"

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