annotate test-data/createMSP_output_max.msp @ 0:e96082a25ff0 draft

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

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 'max' 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 'max' msPurity version:1.12.0 
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
113.034782409668	13262784	100

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 'max' msPurity version:1.12.0 
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
116.070892333984	1847702.625	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 'max' 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: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 'max' 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: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 'max' 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:138.0488 | 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 'max' 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:46.3 | 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 'max' 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:146.1174 | 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 'max' 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: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 'max' 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: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 'max' 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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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 'max' 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: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 'max' 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:170.0922 | 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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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 'max' 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 'max' 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: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 'max' 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:72.2 | 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 'max' 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: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 'max' 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: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 'max' 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 'max' 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:89.8 | 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 'max' 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: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 'max' 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:227.1135 | 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 'max' 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:229.1544 | 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 'max' 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: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 'max' 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: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 'max' 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:233.1492 | 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 'max' 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: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 'max' 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 'max' 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: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 'max' 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:247.1286 | 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 'max' 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: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 'max' 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: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 'max' 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:64.6 | 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 'max' 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: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 'max' 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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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 'max' 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:70.6 | 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 'max' 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:281.1525 | 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 'max' 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:285.0825 | 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 'max' 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 'max' 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 'max' 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:294.1543 | 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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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:78.2 | 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 'max' 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: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 'max' 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 'max' 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 'max' 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: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 'max' 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: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 'max' 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 'max' 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: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 'max' 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: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 'max' 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: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 'max' 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 'max' 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 'max' 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 'max' 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 'max' 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: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 'max' 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:71.4 | 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 'max' 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 'max' 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 'max' 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: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 'max' 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 'max' 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: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 'max' 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:476.187 | 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 'max' 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:487.1779 | 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 'max' 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: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 'max' 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:498.1689 | 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 'max' 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: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 'max' 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