annotate test-data/createMSP_output_av_all.msp @ 10:da7ae20b5838 draft

planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit f10386dee95f3b1fbc8d1eeec52d450381ba89c5

RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
XCMS groupid (grpid): 12
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.050884246826	502873.46875	100
126.53768157959	2499.31469726562	0.5

RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 14
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.999992370605	67035.0703125	0.63
113.03479385376	10613844.25	100

RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 17
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
116.016609191895	4434.369140625	2.81
116.070896148682	157547.453125	100
116.107261657715	6152.61499023438	3.91

RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
XCMS groupid (grpid): 41
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
132.102035522461	338114.46875	100

RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 47
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
110.035266876221	290341.673828125	4.45
112.050743103027	12029.1610107422	0.18
119.035442352295	200743.407226562	3.08
137.045837402344	6519742.5	100

RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
XCMS groupid (grpid): 48
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
110.060352325439	34625.283203125	7.61
138.054901123047	455046.234375	100

RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 49
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.035133361816	4197.11962890625	0.87
111.032066345215	3606.22302246094	0.75
111.038753509521	22056.884765625	4.56
120.031585693359	3442.69409179688	0.71
120.038921356201	14920.083984375	3.08
131.267166137695	2650.74243164062	0.55
137.396865844727	3584.59228515625	0.74
138.050010681152	483746.53125	100

RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 51
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
108.959754943848	2408.8056640625	0.05
114.089179992676	568595.515625	10.75
140.06812286377	5286829.375	100
143.032638549805	2735.88037109375	0.05

RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 62
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
100.021862030029	18680.7416992188	1.56
108.055770874023	9930.2236328125	0.83
118.06534576416	13944.4609375	1.17
128.070503234863	21271.6337890625	1.78
130.049789428711	3144.66137695312	0.26
130.086532592773	3415.60205078125	0.29
146.028373718262	7016.0517578125	0.59
146.059921264648	10817.2392578125	0.91
146.117546081543	1193844	100

RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 63
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
101.071311950684	3386.74780273438	0.1
102.055267333984	4384.31787109375	0.13
103.054622650146	211069.8828125	6.36
119.049335479736	3319974.875	100
120.011459350586	3004.84851074219	0.09
129.070129394531	3654.64453125	0.11
130.050025939941	67427.23828125	2.03
130.086265563965	95351.70703125	2.87
147.043975830078	940372.3125	28.32
147.112724304199	9610.06469726562	0.29
160.075386047363	7738.67065429688	0.23
160.076179504395	3540.6630859375	0.11

RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 66
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
102.001239776611	494904.296875	28.13
102.037693023682	32286.736328125	1.84
102.055305480957	25863.833984375	1.47
102.902954101562	2297.19018554688	0.13
103.082748413086	2655.95483398438	0.15
120.011615753174	1759045.5	100
122.01634979248	2559.43994140625	0.15
130.050086975098	16121.740234375	0.92
130.086097717285	5192.6826171875	0.3
131.052658081055	3329.10791015625	0.19
131.053466796875	4939.97802734375	0.28
131.089218139648	4804.13818359375	0.27
131.089935302734	3828.04296875	0.22
133.019264221191	32773.8134765625	1.86
134.02668762207	3603.13940429688	0.2
134.027465820312	5199.03125	0.3
148.042625427246	1528721.5625	86.91
157.48600769043	2885.98486328125	0.16
160.701766967773	2493.13793945312	0.14

RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
XCMS groupid (grpid): 67
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
104.016593933105	35712.279296875	1.48
109.031856536865	23852.3662109375	0.99
110.097152709961	2624.76928710938	0.11
111.011154174805	2415346	100
112.343109130859	2894.3193359375	0.12
113.01549911499	5338.9716796875	0.22
115.005714416504	3792.97241210938	0.16
116.986122131348	54931.22265625	2.27
120.011371612549	254724.15625	10.55
121.015331268311	3790.49938964844	0.16
121.028656005859	78045.68359375	3.23
121.038391113281	5323.67114257812	0.22
121.065780639648	3160.08813476562	0.13
125.026542663574	18349.87890625	0.76
129.021514892578	76939.79296875	3.19
131.049354553223	7661.98791503906	0.32
132.047546386719	5366.337890625	0.22
134.026878356934	154087.6953125	6.38
134.996475219727	54266.62109375	2.25
136.622482299805	2669.64990234375	0.11
140.001815795898	5908.6142578125	0.24
149.026321411133	1661629.9375	68.79
152.037406921387	23825.5322265625	0.99
153.007194519043	11686.4731445312	0.48
158.012702941895	18203.15625	0.75

RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 68
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.055404663086	2102817.74414062	29.74
104.053256988525	7070166.28125	100
105.000953674316	163845.359375	2.32
105.037208557129	269623.984375	3.81
122.007400512695	14145.4965820312	0.2
133.031852722168	4773374.58984375	67.51
150.027221679688	17690.6416015625	0.25
150.038208007812	13696.380859375	0.19
150.058143615723	855957.834960938	12.11

RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 72
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
107.085746765137	9505.548828125	0.42
108.019435882568	11101.5715332031	0.49
110.035232543945	821798	36.3
116.986114501953	5402.39453125	0.24
128.04557800293	186179.359375	8.22
134.996383666992	6738.5830078125	0.3
135.030151367188	10761.2744140625	0.48
136.01416015625	548141.125	24.21
153.04069519043	2264089.75	100
153.127258300781	12641.9697265625	0.56
154.024642944336	1115687.625	49.28

RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 75
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
110.071617126465	233920.765625	49.26
111.068431854248	75318.78125	15.86
111.075000762939	474849.578125	100
157.080718994141	80493.08203125	16.95

RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 77
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
102.091789245605	36397.75	12.2
107.244758605957	2121.91967773438	0.71
110.071487426758	4605.98937988281	1.54
112.079177856445	4014.5673828125	1.35
112.087253570557	135874.2734375	45.55
113.071388244629	4898.7001953125	1.64
115.08674621582	2881.50634765625	0.97
116.070934295654	40194.537109375	13.47
131.929992675781	2230.50756835938	0.75
141.065773010254	8455.18334960938	2.83
154.506774902344	2119.57861328125	0.71
158.092407226562	298314.3125	100
158.153930664062	75786.8203125	25.41
158.583435058594	2426.4375	0.81
159.07698059082	3112.70642089844	1.04
159.090621948242	2369.67138671875	0.79

RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
XCMS groupid (grpid): 88
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
113.554153442383	2184.888671875	0.2
140.266235351562	2726.23486328125	0.25
164.930236816406	1078114.4375	100
165.09033203125	2780.28442382812	0.26

RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 89
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
103.054641723633	223038.375	4.22
105.04483795166	33739.1015625	0.64
107.049537658691	8096.30053710938	0.15
109.065132141113	162532.046875	3.07
119.049369812012	2385580.5	45.13
121.064964294434	132913.046875	2.51
123.04419708252	5286076.5	100
137.0595703125	109032.796875	2.06
147.043975830078	1008241.625	19.07
164.0703125	23256.6977539062	0.44
165.054550170898	263223.46875	4.98

RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 97
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
107.060688018799	14660.7255859375	0.26
109.076351165771	923208.21875	16.61
124.087059020996	5558419.25	100
125.071048736572	100519.60546875	1.81
126.102546691895	26511.75390625	0.48
152.082061767578	7487.27587890625	0.13
153.064727783203	5492.046875	0.1
153.06559753418	15973.048828125	0.29
153.074935913086	12192.38671875	0.22
170.092346191406	1250927.875	22.51

RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 106
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
105.042713165283	16808.7358398438	1.11
119.994201660156	3506.71118164062	0.23
132.053298950195	6451.77587890625	0.43
133.037307739258	324738.65625	21.5
134.069061279297	18188.61328125	1.2
139.946014404297	3551.38818359375	0.24
160.047637939453	14908.2802734375	0.99
160.048583984375	23262.9453125	1.54
161.032402038574	5563.55102539062	0.37
178.058639526367	1510599.6875	100
182.990447998047	3695.43188476562	0.24

RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 114
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
103.054626464844	90547.6875	1.36
107.049423217773	74543.10546875	1.12
109.065078735352	77452.88671875	1.17
118.065284729004	85867.380859375	1.29
119.049385070801	2422319.75	36.47
121.064929962158	103105.48046875	1.55
123.044235229492	4009931.625	60.37
136.075675964355	6642431.25	100
137.059692382812	46709.8984375	0.7
147.043960571289	1402341.625	21.11
165.054588317871	2636735	39.7
182.081047058105	262947.3671875	3.96

RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
XCMS groupid (grpid): 127
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
115.086891174316	12369.7568359375	8.02
116.070854187012	90257.0703125	58.5
118.086570739746	154277.84765625	100
129.102462768555	14589.509765625	9.46
130.086441040039	16181.8889160156	10.49
133.097732543945	11934.60546875	7.74
143.117973327637	42723.603515625	27.69
144.113090515137	38923.36328125	25.23
158.09294128418	10558.861328125	6.84
172.108360290527	9562.09716796875	6.2
183.845306396484	3709.67822265625	2.4
189.122100830078	29789.7734375	19.31
189.123382568359	82376.6484375	53.39
189.135848999023	52375.484375	33.95
189.136917114258	98533.8515625	63.87
189.159866333008	3757.07299804688	2.44
207.453216552734	2729.31713867188	1.77

RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
XCMS groupid (grpid): 131
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.055397033691	6061.30029296875	0.19
111.853385925293	4386.8701171875	0.14
115.874839782715	4441.072265625	0.14
116.986557006836	4422.6650390625	0.14
120.003273010254	7490.83056640625	0.23
120.065788269043	36437.609375	1.13
130.024032592773	6415.89990234375	0.2
133.80451965332	5088.212890625	0.16
173.029708862305	610622	18.98
191.040267944336	3217774.75	100
191.076446533203	999525	31.06

RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
XCMS groupid (grpid): 134
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.055397033691	3442.68041992188	4.92
104.053359985352	70038.1953125	100
133.031921386719	29066.0625	41.5
144.065444946289	54286.5	77.51
146.063888549805	4671.99365234375	6.67
150.05842590332	24492.08984375	34.97
171.473907470703	2700.43920898438	3.86
181.562118530273	2402.322265625	3.43
193.007995605469	2239.99389648438	3.2

RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 136
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
103.315864562988	2078.95581054688	57.1
125.504974365234	2372.77172851562	65.17
141.887588500977	2384.751953125	65.5
146.027267456055	2972.51196289062	81.64
158.080490112305	2836.72119140625	77.91
158.081451416016	3618.328125	99.38
194.03254699707	3640.81140136719	100

RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 143
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
112.010238647461	2995.43188476562	0.14
117.042625427246	5699.3125	0.28
117.987670898438	69695.6328125	3.37
123.095741271973	2928.32397460938	0.14
127.032516479492	12711.5666503906	0.62
132.053337097168	38099.525390625	1.84
140.045013427734	2847.90087890625	0.14
140.994979858398	36973.73828125	1.79
142.598937988281	2839.74487304688	0.14
146.361755371094	2998.41796875	0.15
154.03507232666	12881.8227539062	0.62
155.018844604492	3944.63305664062	0.19
182.029487609863	5125.34423828125	0.25
183.013626098633	4026.23034667969	0.19
200.040573120117	2066456.25	100
207.421112060547	3210.24487304688	0.16

RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
XCMS groupid (grpid): 150
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
116.071044921875	14099.0009765625	4.1
132.101974487305	343618	100
157.133575439453	56453.6533203125	16.43
161.096313476562	8885.09887695312	2.59
203.152633666992	15789.306640625	4.6

RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
XCMS groupid (grpid): 152
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
103.039379119873	13124.6179199219	2.13
117.074264526367	58102.080078125	9.42
126.055145263672	55148.140625	8.94
138.054885864258	67726.322265625	10.98
144.065483093262	24073.7080078125	3.9
144.101837158203	81904.890625	13.28
145.049514770508	242301.34375	39.28
204.122970581055	616905.6875	100

RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
XCMS groupid (grpid): 158
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
102.055213928223	14664.9248046875	10.68
104.992233276367	2625.12451171875	1.91
120.00316619873	3167.53002929688	2.31
120.065727233887	39810.953125	28.98
125.714157104492	2278.95581054688	1.66
125.770439147949	2413.32568359375	1.76
130.049896240234	9405.2138671875	6.85
145.133407592773	2169.822265625	1.58
146.981994628906	18833.076171875	13.71
147.985076904297	12737.52734375	9.27
149.018768310547	3681.16088867188	2.68
169.94026184082	2372.8515625	1.73
177.024551391602	9060.5927734375	6.6
189.087188720703	11364.271484375	8.27
207.014282226562	137352.125	100
207.034118652344	5699.5263671875	4.15
207.052230834961	15843.6455078125	11.54
207.098617553711	2919.48852539062	2.13
207.174377441406	3961.92211914062	2.88

RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
XCMS groupid (grpid): 172
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
100.022003173828	18210.814453125	0.48
112.021865844727	105520.359375	2.8
112.029098510742	4534.3564453125	0.12
127.032608032227	3771385.25	100
129.048873901367	9994.1298828125	0.26
137.094848632812	40517.13671875	1.07
139.032440185547	14027.0390625	0.37
141.000549316406	32761.166015625	0.87
141.048263549805	10484.16796875	0.28
158.02702331543	16497.7265625	0.44
170.074661254883	55442.0390625	1.47
197.064270019531	5371.8564453125	0.14
197.093124389648	3679.029296875	0.1
214.064468383789	307880.84375	8.16

RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
XCMS groupid (grpid): 180
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
218.138656616211	253796.811523438	100

RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 182
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
105.063270568848	4203.001953125	0.19
110.096893310547	4522.54443359375	0.21
112.11270904541	5338.60205078125	0.24
116.986259460449	5649.759765625	0.26
117.065921783447	4423.58276367188	0.2
119.085418701172	4587.7412109375	0.21
121.101333618164	5698.80517578125	0.26
126.091411590576	18157.0063476562	0.83
128.10718536377	111406.86328125	5.09
132.101951599121	2189822.5	100
133.101219177246	5414.54345703125	0.25
155.117767333984	24587.1943359375	1.12
161.132385253906	6279.27978515625	0.29
172.096343994141	31113.580078125	1.42
172.097229003906	28655.04296875	1.31
173.12841796875	984785.375	44.97
180.904510498047	3674.49365234375	0.17
201.123176574707	136627.3984375	6.24
202.754135131836	3789.76586914062	0.17
203.142929077148	100537.1796875	4.59
219.133995056152	205882.671875	9.4
219.17414855957	312209.53125	14.26
222.249847412109	3721.74389648438	0.17

RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
XCMS groupid (grpid): 199
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
109.063594818115	4099.17810058594	0.09
110.071586608887	4586480.375	100
111.055381774902	18864.41796875	0.41
112.08727645874	31349.716796875	0.68
116.070880889893	101813.242431641	2.22
122.071449279785	664034.8125	14.48
124.086784362793	4749.31494140625	0.1
128.031921386719	62183.078125	1.36
136.086959838867	35043.9541015625	0.76
138.06615447998	42256.64453125	0.92
146.071044921875	82355.41015625	1.8
148.086982727051	6629.76416015625	0.14
152.08179473877	235479.046875	5.13
156.076751708984	1840110.9375	40.12
164.081802368164	586130.234375	12.78
166.09748840332	7788.17895507812	0.17
180.076683044434	166536.2109375	3.63
181.1083984375	398499.609375	8.69
185.092224121094	28311.791015625	0.62
192.076904296875	107753.48046875	2.35
198.087097167969	63362.185546875	1.38
209.103118896484	71219.1015625	1.55
209.104988098145	47095.048828125	1.03
210.087188720703	797584.71875	17.39
227.113609313965	227937.2578125	4.97
227.117202758789	127066.21484375	2.77

RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
XCMS groupid (grpid): 205
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
114.055229187012	60647.390625	5.43
114.09167098999	29566.265625	2.65
116.070781707764	20710.4228515625	1.85
118.086490631104	98936.8671875	8.86
124.075782775879	78477.671875	7.03
126.091487884521	17345.4731445312	1.55
138.091117858887	16997.80859375	1.52
142.086242675781	627497.8125	56.2
170.081008911133	41052.947265625	3.68
183.11270904541	120098.7890625	10.76
229.154571533203	1116581.9453125	100

RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
XCMS groupid (grpid): 206
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
144.102348327637	9560.11743164062	14.77
166.047752380371	12590.408203125	19.46
171.065002441406	47139.09375	72.85
230.138198852539	64708.8984375	100

RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 209
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
111.466903686523	3197.19702148438	12.37
116.07112121582	3271.9736328125	12.66
116.427024841309	2544.30590820312	9.85
118.086345672607	25840.970703125	100
132.357925415039	2541.77392578125	9.84
134.190277099609	2779.22607421875	10.76
179.655456542969	2593.84716796875	10.04
185.16487121582	8175.68310546875	31.64
231.170913696289	13019.9536132812	50.38
242.216293334961	3109.39599609375	12.03

RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 214
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
102.055374145508	51696.87890625	22.8
120.065715789795	226702.9609375	100
130.049911499023	45556.30859375	20.1
132.101989746094	29734.6357421875	13.12
142.122772216797	8058.5205078125	3.55
187.143997192383	16553.251953125	7.3
215.139053344727	44730.51171875	19.73
233.149711608887	37191.212890625	16.41

RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
XCMS groupid (grpid): 234
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
104.992706298828	378396.8125	100
104.999923706055	7185.41552734375	1.9
134.019111633301	14298.7292480469	3.78
146.019165039062	4753.09130859375	1.26
162.950744628906	3319.13793945312	0.88
164.879348754883	2862.37036132812	0.76
171.35090637207	2969.00439453125	0.78
183.394256591797	2706.86157226562	0.72
186.895538330078	3287.81958007812	0.87
186.912002563477	72985.9140625	19.29
186.995803833008	4622.62060546875	1.22
204.922698974609	55473.91796875	14.66
216.667694091797	2451.92456054688	0.65

RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 235
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.847290039062	7233.47998046875	0.35
103.039363861084	10410.1005859375	0.51
113.034893035889	2059466.625	100
115.039226531982	50216.791015625	2.44
127.821929931641	6439.4697265625	0.31
133.049758911133	65999.25390625	3.2
137.333404541016	5343.7626953125	0.26
149.172576904297	5415.865234375	0.26
158.082015991211	5685.69775390625	0.28
183.691345214844	6732.88623046875	0.33
245.16056060791	18422.296875	0.89
269.657653808594	5373.13623046875	0.26

RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
XCMS groupid (grpid): 238
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
100.075996398926	13907.2685546875	1.41
101.071376800537	78530.54296875	7.97
101.107837677002	13021.5205078125	1.32
102.055397033691	10497.6481933594	1.06
105.111312866211	3550.4013671875	0.36
111.054954528809	3121.79370117188	0.32
111.055686950684	4715.681640625	0.48
112.087310791016	33766.8388671875	3.43
116.070816040039	5874.92333984375	0.6
117.074378967285	4742.4384765625	0.48
117.102447509766	34718.7734375	3.52
118.086410522461	60193.091796875	6.11
127.533218383789	3126.70092773438	0.32
129.102493286133	114568.01953125	11.62
129.113304138184	16345.7446289062	1.66
130.049964904785	912668.53125	92.58
130.08634185791	160788.3125	16.31
130.096298217773	5541.70068359375	0.56
137.720031738281	2940.19921875	0.3
138.091659545898	3917.65002441406	0.4
138.102615356445	11640.97265625	1.18
144.558670043945	3019.34936523438	0.31
147.076385498047	985817.1875	100
147.112739562988	188613.15625	19.13
156.300552368164	3563.12890625	0.36
158.09228515625	3452.87084960938	0.35
162.474563598633	2948.10424804688	0.3
171.07585144043	4631.97448730469	0.47
172.887664794922	3349.94604492188	0.34
173.957077026367	3202.59350585938	0.32
175.118850708008	4633.72509765625	0.47
175.700073242188	2696.47802734375	0.27
177.550689697266	3003.36254882812	0.3
182.128219604492	12645.0830078125	1.28
183.112503051758	32286.9091796875	3.28
184.344192504883	2776.12524414062	0.28
190.794464111328	3111.716796875	0.32
194.080947875977	3669.88256835938	0.37
196.987716674805	2927.38989257812	0.3
200.047790527344	22924.576171875	2.33
200.048919677734	17289.095703125	1.75
211.107360839844	5091.181640625	0.52
211.143585205078	4624.5439453125	0.47
214.018432617188	2903.59130859375	0.29
228.13404083252	31948.7939453125	3.24
228.170013427734	5492.08544921875	0.56
229.11824798584	28573.6005859375	2.9
229.15406036377	6615.69458007812	0.67
246.055038452148	17687.0541992188	1.79
246.142807006836	36884.310546875	3.74
246.180618286133	44683.25	4.53
246.202621459961	5074.580078125	0.51
262.875	3137.12841796875	0.32

RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 241
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
138.091583251953	23510.8125	31.71
155.117828369141	18610.294921875	25.1
183.112762451172	74141.34765625	100
229.118713378906	15723.8720703125	21.21
247.128883361816	18937.8193359375	25.54

RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 246
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
100.417434692383	3012.53979492188	0.28
102.05534362793	5758.3828125	0.54
110.071601867676	46123.9765625	4.3
112.037220001221	1072468.03125	100
112.310897827148	3575.49780273438	0.33
120.003299713135	5156.8876953125	0.48
120.065299987793	4691.2216796875	0.44
120.065902709961	10654.81640625	0.99
125.015129089355	3768.94604492188	0.35
130.047882080078	4939.74560546875	0.46
130.049179077148	4996.4912109375	0.47
132.053268432617	139582.8203125	13.02
133.037254333496	29048.3193359375	2.71
134.018768310547	11701.443359375	1.09
147.712509155273	3520.52807617188	0.33
153.063293457031	12238.2700195312	1.14
155.546905517578	4072.21923828125	0.38
157.506332397461	3476.060546875	0.32
160.048057556152	194049.171875	18.09
173.029731750488	18022.41015625	1.68
177.075286865234	3303.73095703125	0.31
178.058631896973	344922.0625	32.16
180.905288696289	3644.25463867188	0.34
187.095680236816	9869.19897460938	0.92
191.040191650391	216094.0078125	20.15
191.058059692383	6976.28173828125	0.65
191.076469421387	70589.7421875	6.58
193.122329711914	6411.677734375	0.6
196.547912597656	3137.29174804688	0.29
201.074180603027	7072.25317382812	0.66
203.089859008789	23535.162109375	2.19
203.09098815918	35861.9765625	3.34
232.069046020508	176954.0859375	16.5
249.095626831055	776862.5	72.44
256.981597900391	3960.87768554688	0.37

RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 254
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
107.091743469238	2954.37670898438	3.72
107.339874267578	2320.88403320312	2.92
110.071685791016	35854.03515625	45.17
115.528038024902	2485.31811523438	3.13
120.081520080566	3132.15551757812	3.95
124.155448913574	2436.33129882812	3.07
140.068023681641	35309.353515625	44.49
141.054458618164	2880.50244140625	3.63
153.270446777344	2888.85546875	3.64
154.083778381348	21452.6298828125	27.03
156.076873779297	3850.58935546875	4.85
157.152938842773	2905.64404296875	3.66
169.125030517578	2750.21606445312	3.46
193.291427612305	2772.30908203125	3.49
200.121810913086	2855.59790039062	3.6
212.793746948242	3007.59448242188	3.79
235.118865966797	4881.416015625	6.15
253.152229309082	79373.50390625	100

RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 268
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
101.07137298584	88945.23046875	22.11
101.107887268066	11458.4409179688	2.85
102.055484771729	26084.1904296875	6.48
129.065994262695	76806.580078125	19.1
129.102340698242	47012.296875	11.69
130.049964904785	364302.375	90.57
130.086372375488	29637.9765625	7.37
131.118072509766	74113.953125	18.43
132.101959228516	53785.2109375	13.37
143.117904663086	102293.5859375	25.43
147.076377868652	402224.125	100
147.112670898438	37525.787109375	9.33
157.13346862793	55436.7109375	13.78
171.112663269043	16159.1127929688	4.02
197.128387451172	91723.1875	22.8
243.133743286133	61300.603515625	15.24
260.160217285156	64525.95703125	16.04
260.196746826172	15505.5068359375	3.85

RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
XCMS groupid (grpid): 278
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
102.054862976074	2515.89672851562	17.27
104.229377746582	2670.97973632812	18.33
107.425888061523	3018.11962890625	20.72
115.45637512207	3103.68212890625	21.3
125.070919036865	7439.07629394531	51.06
126.956985473633	2508.49682617188	17.22
132.102081298828	8144.29418945312	55.9
142.271881103516	2367.89501953125	16.25
143.180847167969	2537.232421875	17.42
143.889801025391	2502.43676757812	17.18
144.065383911133	4202.63720703125	28.85
147.819519042969	3093.35034179688	21.23
153.460296630859	2812.95043945312	19.31
157.270568847656	2616.5419921875	17.96
162.07625579834	5481.19189453125	37.62
171.07600402832	5756.02001953125	39.51
181.097015380859	4316.86547851562	29.63
199.107887268066	14568.2543945312	100
215.066757202148	2878.05126953125	19.76
263.089477539062	2743.9130859375	18.83

RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 282
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
100.917579650879	5901.88012695312	8.09
114.893154144287	26118.32421875	35.8
116.069046020508	2184.07983398438	2.99
120.003452301025	51449.279296875	70.52
120.011451721191	4107.23486328125	5.63
120.842704772949	2651.08349609375	3.63
128.03197479248	6840.337890625	9.38
132.053787231445	2915.28295898438	4
132.306900024414	2790.7412109375	3.82
143.819931030273	2752.82299804688	3.77
150.013809204102	3940.181640625	5.4
159.014289855957	11402.33984375	15.63
164.029335021973	14976.8408203125	20.53
168.126541137695	2528.20141601562	3.47
177.02466583252	51129.326171875	70.08
178.974731445312	4436.08532714844	6.08
191.040214538574	42986.630859375	58.92
191.076782226562	12744.0219726562	17.47
203.040618896484	12391.6337890625	16.98
205.05598449707	3205.2880859375	4.39
207.014587402344	72961.2890625	100
207.033981323242	5734.98291015625	7.86
207.05184173584	14531.7172851562	19.92
218.967933654785	9198.8681640625	12.61
221.051002502441	15606.8374023438	21.39
265.072769165039	5121.220703125	7.02

RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 298
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
104.992702484131	2385384.125	100
112.895988464355	53725.052734375	2.25
113.738670349121	3244.43115234375	0.14
115.773323059082	2838.77758789062	0.12
123.003398895264	4121.5126953125	0.17
130.049285888672	3339.44555664062	0.14
135.772277832031	3055.81420898438	0.13
146.019088745117	20828.4692382812	0.87
148.2451171875	3183.01879882812	0.13
154.949859619141	3207.18774414062	0.13
170.042404174805	13054.3935546875	0.55
176.162475585938	3204.0498046875	0.13
176.406677246094	3311.90942382812	0.14
176.992706298828	5391.88793945312	0.23
186.912040710449	34291.3681640625	1.44
186.995277404785	71035.099609375	2.98
192.990707397461	8688.34057617188	0.36
204.922706604004	23608.8330078125	0.99
252.058502197266	5009.93701171875	0.21
269.039306640625	5043.013671875	0.21
269.085510253906	8565.349609375	0.36
269.111618041992	15797.35546875	0.66
273.454193115234	2715.39135742188	0.11
276.519256591797	3091.81103515625	0.13

RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
XCMS groupid (grpid): 303
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
100.076290130615	15373.1440429688	2.1
110.07160949707	5794.01782226562	0.79
112.087249755859	249888.84375	34.2
115.086818695068	27925.59375	3.82
116.070880889893	383195.171875	52.45
125.071502685547	6160.11779785156	0.84
127.050369262695	6405.94409179688	0.88
128.070724487305	5714.35791015625	0.78
130.097694396973	15292.7739257812	2.09
138.055046081543	6695.54516601562	0.92
140.081733703613	37654.05078125	5.15
151.12313079834	15857.6005859375	2.17
157.108329772949	91780.6484375	12.56
158.092407226562	96465.91796875	13.2
167.11833190918	5960.1396484375	0.82
168.990600585938	9701.21533203125	1.33
172.985542297363	6796.45141601562	0.93
175.118927001953	405866.296875	55.55
181.986015319824	16487.8764648438	2.26
192.11311340332	10794.48046875	1.48
194.129043579102	12971.6772460938	1.78
195.112998962402	81582.58203125	11.17
196.09642791748	30589.373046875	4.19
199.996185302734	3998.71301269531	0.55
209.139106750488	5358.55688476562	0.73
212.139236450195	4401.76123046875	0.6
213.123260498047	226357.9765625	30.98
213.143684387207	5190.94213867188	0.71
226.118835449219	8838.80078125	1.21
237.134162902832	4934.0205078125	0.68
238.117828369141	50502.14453125	6.91
254.160888671875	76172.712890625	10.43
255.14493560791	201649.6171875	27.6
272.171432495117	730590.25	100

RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
XCMS groupid (grpid): 306
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
115.086799621582	4384.91125488281	3.04
157.133560180664	144051.40234375	100
161.092239379883	101951.368164062	70.77
171.149185180664	83047.671875	57.65
175.107788085938	28340.4921875	19.67
185.128562927246	53323.5327148438	37.02
199.144134521484	8823.5625	6.13

RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 311
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.055404663086	50160.4453125	61.35
103.058689117432	30321.7890625	37.09
130.049987792969	81759.015625	100
131.053558349609	65911.845703125	80.62
148.060333251953	60141.9609375	73.56
149.063926696777	48054.1865234375	58.78
168.065742492676	7964.74584960938	9.74
242.085220336914	16946.2666015625	20.73
260.095977783203	11718.8095703125	14.33

RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
XCMS groupid (grpid): 313
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
102.055374145508	99060.15625	12.22
104.053268432617	810346.25	100
105.037216186523	4860.92724609375	0.6
105.119819641113	3536.46728515625	0.44
121.028755187988	4230.94873046875	0.52
122.060264587402	48331.40625	5.96
130.049957275391	166260.296875	20.52
130.059768676758	5725.16845703125	0.71
131.016021728516	21972.888671875	2.71
133.031845092773	643111.375	79.36
136.075653076172	6655.1328125	0.82
138.59294128418	3106.81518554688	0.38
140.033798217773	4807.77783203125	0.59
140.070190429688	5408.396484375	0.67
142.049545288086	3321.40600585938	0.41
147.306976318359	3170.48095703125	0.39
149.023406982422	131090.984375	16.18
150.058334350586	539588	66.59
153.8173828125	2858.638671875	0.35
167.081314086914	15029.8408203125	1.85
168.065551757812	121723.78125	15.02
170.062957763672	31012.787109375	3.83
185.091812133789	4823.31982421875	0.6
186.126800537109	3235.509765625	0.4
216.06852722168	75573.1875	9.33
262.074645996094	45437.76171875	5.61
279.099304199219	7316.77685546875	0.9

RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 315
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
116.98596572876	61798.4921875	36.7
120.081001281738	11129.6591796875	6.61
122.500762939453	2979.67431640625	1.77
123.669364929199	2818.08227539062	1.67
124.297996520996	2718.25439453125	1.61
126.041282653809	2491.48876953125	1.48
134.996688842773	50228.63671875	29.83
135.49528503418	2877.74267578125	1.71
135.777297973633	2776.31372070312	1.65
136.076446533203	2825.89599609375	1.68
140.002098083496	10751.1904296875	6.39
149.023277282715	8917.1533203125	5.3
150.026840209961	13717.3823242188	8.15
153.006996154785	5331.53100585938	3.17
158.012390136719	19069.6362304688	11.33
165.993629455566	13241.3037109375	7.86
169.017456054688	13469.8449707031	8
176.023086547852	3675.767578125	2.18
181.017181396484	10685.3251953125	6.35
183.033027648926	11589.2138671875	6.88
183.073997497559	4341.4931640625	2.58
184.004425048828	64257.958984375	38.16
187.028060913086	20497.5346679688	12.17
189.010116577148	3022.36352539062	1.79
192.031799316406	21062.65234375	12.51
192.032958984375	60132.24609375	35.71
194.048889160156	30368.8994140625	18.04
196.004333496094	4326.826171875	2.57
197.012634277344	5415.9453125	3.22
199.02751159668	3031.81616210938	1.8
201.04370880127	17200.8422851562	10.22
202.015258789062	14707.4057617188	8.73
206.012451171875	10541.4848632812	6.26
207.019973754883	17314.962890625	10.28
208.028656005859	6188.95556640625	3.68
209.879653930664	2802.0390625	1.66
210.043609619141	38763.333984375	23.02
212.058746337891	31749.2138671875	18.86
214.049499511719	3524.46118164062	2.09
216.12255859375	3983.77563476562	2.37
220.028350830078	27485.8828125	16.32
224.022994995117	39214.3447265625	23.29
225.031646728516	4745.40576171875	2.82
226.31071472168	2903.41137695312	1.72
232.589385986328	3353.01708984375	1.99
233.060745239258	14478.4443359375	8.6
235.027847290039	17812.7006835938	10.58
235.075042724609	10675.3815917969	6.34
238.038345336914	112116.19140625	66.58
242.033256530762	26456.486328125	15.71
247.039764404297	10463.0517578125	6.21
252.053573608398	3761.64624023438	2.23
253.038848876953	11243.70703125	6.68
256.048934936523	168380.69140625	100
257.906707763672	2842.23803710938	1.69
258.058746337891	2875.9072265625	1.71
260.416839599609	3550.6279296875	2.11
261.0546875	50311.10546875	29.88
274.060211181641	10396.4326171875	6.17
279.065093994141	38826.17578125	23.06
279.905609130859	3107.13793945312	1.85
280.049163818359	13564.6298828125	8.06
280.126480102539	3986.17358398438	2.37
302.081359863281	12904.4560546875	7.66

RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
XCMS groupid (grpid): 320
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
101.264610290527	2750.7802734375	0.33
103.054683685303	29620.525390625	3.51
119.951507568359	2629.16333007812	0.31
120.081024169922	843602.5625	100
134.044914245605	4878.39013671875	0.58
143.130569458008	2861.20629882812	0.34
150.797470092773	2805.65991210938	0.33
153.656585693359	2774.79541015625	0.33
153.720336914062	3543.21435546875	0.42
157.364059448242	2556.23803710938	0.3
189.584426879883	3025.72802734375	0.36
196.631576538086	2650.54321289062	0.31
221.813919067383	2534.84301757812	0.3
239.329803466797	2676.6943359375	0.32
267.996520996094	2868.07666015625	0.34

RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 329
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
103.039367675781	34832.5	1.31
110.035217285156	114180.3125	4.3
110.071636199951	9775.0302734375	0.37
115.039245605469	143172.0625	5.39
128.045837402344	25904.94140625	0.98
133.049606323242	164647.703125	6.2
136.014129638672	190198.140625	7.16
153.040679931641	2656807.5	100
154.024673461914	285199.78125	10.73
154.037750244141	3651.73815917969	0.14

RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
XCMS groupid (grpid): 332
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
111.116577148438	2635.97485351562	3.74
113.805793762207	2529.7333984375	3.59
127.086990356445	3527.62426757812	5
160.03483581543	3110.06176757812	4.41
176.903930664062	2737.58935546875	3.88
194.251007080078	2985.20288085938	4.23
200.040542602539	2946.06127929688	4.18
214.034713745117	5480.310546875	7.77
230.111846923828	3778.5263671875	5.36
269.040222167969	2981.3544921875	4.23
287.050201416016	70541.3828125	100
304.021636962891	2973.06982421875	4.21

RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
XCMS groupid (grpid): 346
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
112.08748626709	146886.8125	0.82
112.094039916992	21488.705078125	0.12
113.071746826172	19570.8203125	0.11
114.102615356445	20782.029296875	0.12
115.087265014648	22572.4765625	0.13
116.070877075195	1167010.625	6.51
118.086471557617	17936758	100
130.088272094727	18935.30078125	0.11
130.097534179688	535976.9375	2.99
157.108123779297	159862.4375	0.89
158.092407226562	499801.9375	2.79
173.093551635742	16882.005859375	0.09
175.118896484375	6728599.5	37.51
248.061279296875	26782.0078125	0.15
287.312866210938	15858.4033203125	0.09
303.088562011719	14864.9921875	0.08
309.474395751953	14699.423828125	0.08

RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
XCMS groupid (grpid): 350
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
100.039585113525	9444.572265625	2.1
100.112510681152	4955.95324707031	1.1
112.039520263672	31905.9140625	7.1
127.039150238037	61312.3046875	13.64
128.107162475586	42391.6171875	9.43
132.102005004883	103454.9296875	23.01
138.054862976074	10511.0197753906	2.34
143.057632446289	38482.171875	8.56
144.101860046387	65653.876953125	14.6
145.049560546875	9926.17553710938	2.21
156.065551757812	4761.87841796875	1.06
161.068237304688	45802.732421875	10.19
164.107009887695	19570.392578125	4.35
168.101844787598	17490.9350585938	3.89
170.117294311523	17648.171875	3.93
182.117782592773	6638.52709960938	1.48
194.117576599121	10761.9438476562	2.39
210.112579345703	30784.28515625	6.85
212.128120422363	113259.09375	25.19
230.138610839844	449533.796875	100
248.149200439453	51917.765625	11.55
258.133483886719	262517.1796875	58.4
276.143981933594	282184.421875	62.77

RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 353
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
102.055332183838	142006.7578125	1.76
103.047687530518	8375.70458984375	0.1
103.054668426514	268094.84375	3.32
120.080982208252	8079321.5	100
130.049942016602	198549.390625	2.46
131.049301147461	36250.283203125	0.45
138.368667602539	5218.921875	0.06
148.060356140137	534186.1875	6.61
148.891082763672	5547.021484375	0.07
177.852951049805	5688.75244140625	0.07
186.091201782227	6964.56787109375	0.09
249.123100280762	17289.486328125	0.21
256.870849609375	6559.6240234375	0.08
260.092071533203	5487.70556640625	0.07
277.120513916016	6250.375	0.08
288.727630615234	5923.0712890625	0.07
295.128723144531	58788.61328125	0.73

RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 354
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
104.107410430908	45445.0532226562	28.44
110.071598052979	51516.23046875	32.24
120.003589630127	9061.71264648438	5.67
123.053497314453	3491.818359375	2.19
134.01887512207	106217.15625	66.47
136.075775146484	159790.208984375	100
151.047775268555	36674.7578125	22.95
152.031753540039	35819.25	22.42
164.930152893066	28944.359375	18.11
169.058418273926	38966.01171875	24.39
169.094543457031	6104.97998046875	3.82
180.001739501953	3172.265625	1.99
180.903884887695	14926.0913085938	9.34
253.0791015625	5362.046875	3.36
280.089813232422	7840.12280273438	4.91
281.073699951172	8634.50512695312	5.4
298.06755065918	7433.56958007812	4.65

RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
XCMS groupid (grpid): 369
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
111.092044830322	3689.33081054688	1.1
116.070919036865	336741.171875	100
159.112739562988	52682.78515625	15.64
167.081245422363	3685.39794921875	1.09
167.082145690918	4190.14318847656	1.24
171.07633972168	4355.65686035156	1.29
185.092567443848	8349.00219726562	2.48
187.107933044434	19301.447265625	5.73
189.086318969727	22890.203125	6.8
203.102607727051	91094.42578125	27.05
213.087280273438	7243.43408203125	2.15

RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 373
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
101.071464538574	18300.72265625	15.38
110.023998260498	48480.4204101562	40.75
113.107967376709	3844.98352050781	3.23
124.03946685791	13353.3503417969	11.22
124.075870513916	5861.478515625	4.93
127.050140380859	4493.58642578125	3.78
129.066055297852	4448.10009765625	3.74
129.102584838867	12039.0185546875	10.12
130.049987792969	118967.69140625	100
131.045135498047	25015.6328125	21.03
138.091522216797	15838.521484375	13.31
141.065841674805	13160.8203125	11.06
141.102478027344	16653.923828125	14
143.118049621582	114683.799316406	96.4
147.076370239258	63123.45703125	53.06
152.03392791748	4913.28955078125	4.13
152.070350646973	12275.3500976562	10.32
155.04541015625	5225.84326171875	4.39
155.118179321289	7250.77001953125	6.09
156.02904510498	104355.20703125	87.72
157.097358703613	9219.17309570312	7.75
158.092620849609	18440.1302490234	15.5
169.060928344727	6712.3115234375	5.64
170.044723510742	58722.150390625	49.36
171.112854003906	12748.3640136719	10.72
172.071853637695	12358.83984375	10.39
173.055656433105	101685.10546875	85.47
182.129089355469	23088.28125	19.41
183.112991333008	70923.25	59.62
186.087554931641	6614.74169921875	5.56
187.071189880371	61023.685546875	51.29
190.082206726074	87795.796875	73.8
199.107192993164	6823.1240234375	5.74
200.139785766602	12713.0029296875	10.69
204.097816467285	67561.6640625	56.79
211.107727050781	19553.7563476562	16.44
223.107292175293	15609.9038085938	13.12
228.134773254395	16161.6909179688	13.58
258.145492553711	12506.9262695312	10.51
261.076461791992	5600.09375	4.71
285.155197143555	19601.1606445312	16.48

RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 379
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
102.055488586426	3576.6201171875	2.29
106.050338745117	60478.6015625	38.68
112.64949798584	2889.20166015625	1.85
114.09162902832	24265.951171875	15.52
116.034889221191	3464.34204101562	2.22
116.070892333984	42441.279296875	27.14
118.086521148682	12694.5551757812	8.12
120.065841674805	5843.3857421875	3.74
125.10701751709	6236.45361328125	3.99
125.107727050781	4460.64892578125	2.85
143.08162689209	16575.1611328125	10.6
145.061111450195	4047.91162109375	2.59
155.118011474609	5382.689453125	3.44
155.11897277832	3734.548828125	2.39
157.060935974121	24250.25	15.51
159.112808227539	156353.765625	100
159.113739013672	3697.47241210938	2.36
161.092155456543	34923.1943359375	22.34
166.177749633789	2888.244140625	1.85
171.077407836914	4816.36328125	3.08
173.128448486328	89239.515625	57.08
175.071128845215	43445.947265625	27.79
183.112617492676	4955.513671875	3.17
187.107650756836	12120.2392578125	7.75
189.087104797363	19462.6240234375	12.45
193.081977844238	92993.50390625	59.48
198.921890258789	3008.00170898438	1.92
201.123252868652	39084.212890625	25
202.244415283203	3381.41357421875	2.16
205.11808013916	20551.8833007812	13.14
207.097396850586	3845.00024414062	2.46
208.270767211914	3350.55541992188	2.14
219.135238647461	3163.32836914062	2.02
255.378860473633	3034.83129882812	1.94
270.143188476562	3606.33642578125	2.31
276.966583251953	3468.1474609375	2.22
304.058044433594	3342.54663085938	2.14
304.39501953125	3399.11840820312	2.17
309.902038574219	3108.3212890625	1.99

RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 381
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
118.766929626465	2792.95947265625	0.21
133.049362182617	4987.00708007812	0.38
155.031463623047	6253.12939453125	0.48
155.032363891602	3902.88134765625	0.3
156.391296386719	3223.2578125	0.25
173.128509521484	4659.6298828125	0.36
174.131927490234	11407.2829589844	0.88
175.022644042969	1303447.25	100
193.032424926758	3446.2578125	0.26
193.298492431641	2871.95751953125	0.22
194.809097290039	2825.58129882812	0.22
216.04899597168	19431.1591796875	1.49
294.689575195312	3187.49096679688	0.24
307.064880371094	112655.33203125	8.64

RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 390
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
112.037281036377	85147.5859375	27.02
136.075698852539	6109.5654296875	1.94
140.068290710449	10018.8166503906	3.18
150.052665710449	61469.9375	19.51
211.104759216309	13888.5063476562	4.41
221.125801086426	5436.90771484375	1.73
239.136528015137	118789.87890625	37.69
310.173461914062	315141.34375	100

RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 391
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
102.055355072021	50134.0400390625	6.1
107.04927444458	12013.4572753906	1.46
119.049381256104	147124.9453125	17.91
120.052787780762	10326.5603027344	1.26
121.065071105957	11237.3334960938	1.37
123.044284820557	212768.369140625	25.91
125.071075439453	5314.79223632812	0.65
130.049957275391	172159.390625	20.96
131.053672790527	29080.9599609375	3.54
136.075721740723	821289.8125	100
137.060760498047	3881.92492675781	0.47
137.079208374023	93793.65625	11.42
147.043998718262	117812.943359375	14.34
147.076271057129	46299.0361328125	5.64
148.079872131348	27249.5419921875	3.32
153.065826416016	16059.1528320312	1.96
165.054618835449	473759.9296875	57.68
182.081199645996	298031.328125	36.29
202.086204528809	92862.9609375	11.31
208.105644226074	6027.32958984375	0.73
212.064224243164	40951.513671875	4.99
247.107452392578	206649.390625	25.16
248.09130859375	111737.50390625	13.61
294.09651184082	75939.826171875	9.25
311.131500244141	43559.3193359375	5.3
311.137954711914	3476.56726074219	0.42

RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 397
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
101.525428771973	4244.95068359375	35.51
101.695213317871	3385.59912109375	28.32
119.048828125	4152.005859375	34.74
123.044132232666	3785.5224609375	31.67
124.907073974609	4038.091796875	33.78
126.253456115723	3662.13037109375	30.64
130.359146118164	3944.45581054688	33
136.075408935547	7209.80151367188	60.32
145.595932006836	3384.28491210938	28.31
150.716735839844	4027.36254882812	33.69
165.054832458496	11952.9467773438	100
182.080932617188	4217.93798828125	35.29
183.308929443359	3979.28833007812	33.29
190.214126586914	3634.75854492188	30.41
275.897308349609	4505.84912109375	37.7
285.324310302734	4988.541015625	41.73
313.157730102539	5351.81689453125	44.77
324.759063720703	3623.89794921875	30.32
329.386474609375	3902.72241210938	32.65

RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
XCMS groupid (grpid): 407
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
100.000617980957	2764.93823242188	1.39
101.071342468262	52776.33203125	26.46
110.060340881348	24591.759765625	12.33
111.924682617188	2987.87060546875	1.5
113.071136474609	3521.54345703125	1.77
113.107749938965	4745.8115234375	2.38
116.03458404541	7157.07080078125	3.59
118.086532592773	152523.0625	76.46
124.039489746094	95420.796875	47.83
124.0751953125	5830.203125	2.92
125.355590820312	2952.05908203125	1.48
127.08674621582	14919.6650390625	7.48
129.065933227539	16939.873046875	8.49
129.102073669434	5174.90893554688	2.59
129.56950378418	3229.58862304688	1.62
131.118225097656	17803.7077636719	8.92
133.050811767578	7192.8984375	3.61
133.060806274414	179811.671875	90.14
138.091178894043	11768.0251464844	5.9
141.065505981445	5540.62353515625	2.78
141.102127075195	18097.263671875	9.07
141.112274169922	3000.49243164062	1.5
143.117965698242	4690.75146484375	2.35
145.060546875	39804.20703125	19.95
154.09748840332	199481.4375	100
154.110397338867	6653.892578125	3.34
155.015762329102	4930.830078125	2.47
155.081466674805	134560.96875	67.46
155.117683410645	9135.45166015625	4.58
155.152099609375	3026.45239257812	1.52
157.133438110352	94024.890625	47.13
158.092193603516	6244.7109375	3.13
169.060424804688	5067.861328125	2.54
170.044631958008	96956.9140625	48.6
172.10791015625	36266.9609375	18.18
178.415512084961	2798.56494140625	1.4
182.092483520508	98820.796875	49.54
182.128387451172	56813.08203125	28.48
183.076568603516	32172.50390625	16.13
183.112602233887	49895.705078125	25.01
185.128265380859	24880.546875	12.47
186.08716583252	24211.0078125	12.14
187.071311950684	88360.20703125	44.29
189.123641967773	17734.556640625	8.89
196.948913574219	2996.55834960938	1.5
200.103057861328	19847.759765625	9.95
200.139114379883	16344.5825195312	8.19
201.124221801758	4613.8994140625	2.31
204.097801208496	76574.49609375	38.39
208.096878051758	5119.6318359375	2.57
210.124572753906	14695.6591796875	7.37
211.107757568359	18789.5859375	9.42
225.123199462891	4797.7587890625	2.41
228.134841918945	26519.537109375	13.29
245.35807800293	3679.95971679688	1.84
255.133773803711	6747.7666015625	3.38
272.159423828125	10641.6845703125	5.33
299.171508789062	68947.8515625	34.56
317.116455078125	4209.64306640625	2.11

RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 415
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
101.071388244629	143180.492919922	20.61
102.055271148682	24799.04296875	3.57
110.071514129639	4683.70764160156	0.67
110.096813201904	52555.44140625	7.56
112.075988769531	34526.7607421875	4.97
112.112503051758	26669.7333984375	3.84
113.071197509766	4852.32629394531	0.7
118.086502075195	21080.421875	3.03
120.065803527832	56865.564453125	8.19
128.107093811035	220110.3671875	31.68
129.102348327637	93544.12890625	13.46
130.049896240234	14120.724609375	2.03
130.086334228516	207334.921875	29.84
138.09105682373	10252.4157714844	1.48
141.065902709961	4718.63427734375	0.68
142.122779846191	7076.05712890625	1.02
144.102104187012	3472.76672363281	0.5
155.117156982422	16230.1065673828	2.34
155.118110656738	19353.3371582031	2.79
157.097038269043	24982.0411376953	3.6
159.076553344727	9673.98974609375	1.39
173.128372192383	694732.190429688	100
175.107643127441	98712.125	14.21
183.112533569336	5188.830078125	0.75
185.092224121094	11217.31640625	1.61
187.144203186035	13531.6088867188	1.95
201.123428344727	75863.087890625	10.92
203.102951049805	40584.607421875	5.84
207.097984313965	13394.4077148438	1.93
219.133766174316	27715.28515625	3.99
224.080978393555	4571.36254882812	0.66
258.145965576172	26688.8759765625	3.84
302.170928955078	15033.4965820312	2.16

RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 423
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
323.039337158203	9602.89892578125	100

RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
XCMS groupid (grpid): 429
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.071594238281	18136.025390625	100
111.771446228027	2785.8037109375	15.36
117.990272521973	2784.25244140625	15.35
156.076690673828	14272.5439453125	78.7
165.825180053711	2898.11499023438	15.98
202.852157592773	3820.03295898438	21.06
255.132080078125	4374.06005859375	24.12
309.125244140625	6484.82861328125	35.76

RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
XCMS groupid (grpid): 443
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
102.05542755127	26123.17578125	50.58
157.133659362793	51649.9677734375	100
233.113418579102	43267.4111328125	83.77

RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
XCMS groupid (grpid): 450
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
102.055393218994	28924.8486328125	15.37
115.054626464844	5557.07958984375	2.95
117.057487487793	6078.82861328125	3.23
130.05005645752	4868.30004882812	2.59
130.065124511719	96286.6640625	51.16
132.081016540527	81510.7309570312	43.31
142.065338134766	23379.9931640625	12.42
144.080947875977	76872.9123535156	40.85
159.091697692871	188204.9296875	100
160.075492858887	27109.7802734375	14.4
160.094924926758	11488.8818359375	6.1
170.059936523438	126897.40625	67.43
185.055725097656	4065.85803222656	2.16
187.143844604492	3390.4921875	1.8
188.070938110352	5657.86596679688	3.01
290.107940673828	6866.68310546875	3.65
299.102325439453	15749.515625	8.37
317.112945556641	71396.86328125	37.94

RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
XCMS groupid (grpid): 451
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
109.028854370117	77211.3671875	100
112.417579650879	2861.51879882812	3.71
116.994819641113	14928.2919921875	19.33
120.833572387695	2670.53662109375	3.46
124.93717956543	4491.90380859375	5.82
127.038955688477	18605.169921875	24.1
140.010711669922	17025.10546875	22.05
142.948211669922	6705.46044921875	8.68
145.049789428711	6557.4921875	8.49
162.45671081543	3080.2978515625	3.99
163.060287475586	22311.455078125	28.9
164.930374145508	42782.25390625	55.41
173.020812988281	63736.734375	82.55
178.944793701172	22036.150390625	28.54
215.009567260742	14709.431640625	19.05
218.967132568359	51529.28515625	66.74
236.957992553711	29484.544921875	38.19
244.980163574219	4468.62158203125	5.79
261.036590576172	47865.4765625	61.99
273.154998779297	3246.16064453125	4.2
276.924835205078	5296.65771484375	6.86
316.950531005859	7445.36279296875	9.64
335.071899414062	3603.01391601562	4.67

RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
XCMS groupid (grpid): 479
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
101.071472167969	40989.35546875	16.42
102.055446624756	14464.6982421875	5.79
106.050281524658	80382.76171875	32.2
120.065902709961	40173.86328125	16.09
129.066017150879	38798.3251953125	15.54
129.102531433105	6366.61889648438	2.55
130.050018310547	20780.3076171875	8.32
131.117980957031	47030.1105957031	18.84
133.060852050781	12427.3515625	4.98
136.06169128418	84242.04296875	33.75
138.091377258301	18406.2822265625	7.37
147.076324462891	25436.30859375	10.19
169.133491516113	34432.833984375	13.79
173.128471374512	11148.4367675781	4.47
183.112915039062	33628.2265625	13.47
187.144172668457	29905.9438476562	11.98
196.144470214844	249633.48046875	100
197.128395080566	209243.3671875	83.82
199.071243286133	18248.08203125	7.31
200.139266967773	21929.404296875	8.78
214.154937744141	81418.5380859375	32.62
216.097778320312	94867.9609375	38
217.08186340332	45287.48046875	18.14
225.123306274414	23002.673828125	9.21
228.134292602539	7546.26806640625	3.02
234.108322143555	24262.263671875	9.72
329.181365966797	16518.06640625	6.62

RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 488
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
102.055809020996	3488.69775390625	0.63
105.00089263916	16334.1181640625	2.95
105.978267669678	15953.0170898438	2.88
117.996109008789	6811.37060546875	1.23
120.081089019775	12795.6015625	2.31
122.027233123779	553120.8125	100
130.050003051758	84061.3359375	15.2
131.994018554688	4202.173828125	0.76
153.06568145752	19282.65625	3.49
155.081420898438	13185.5791015625	2.38
159.02214050293	4183.79833984375	0.76
177.999046325684	83820.31640625	15.15
181.060920715332	10014.1801757812	1.81
185.037872314453	57737.03515625	10.44
195.025619506836	156542.8203125	28.3
199.071296691895	32353.5556640625	5.85
205.994338989258	13034.6630859375	2.36
223.02042388916	75684.09375	13.68
231.043304443359	212588.828125	38.43
289.0302734375	27259.474609375	4.93
289.031494140625	22851.3984375	4.13
335.035797119141	6442.3271484375	1.16

RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 513
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
100.039588928223	12111.5087890625	4.67
107.049629211426	4299.3486328125	1.66
110.023170471191	3329.40161132812	1.28
113.107704162598	4920.34716796875	1.9
116.034530639648	7970.45849609375	3.07
116.070457458496	3458.05126953125	1.33
116.985847473145	13577.693359375	5.23
119.073257446289	52893.6640625	20.38
130.049957275391	20132.3671875	7.76
133.060897827148	144405.171875	55.65
134.060043334961	17994.07421875	6.93
134.981506347656	5619.01708984375	2.17
135.068466186523	23966.64453125	9.24
138.09162902832	13969.5419921875	5.38
141.102188110352	37979.31640625	14.64
143.118011474609	7567.67626953125	2.92
147.076568603516	19166.4921875	7.39
155.117233276367	6305.6201171875	2.43
156.102005004883	36974.96875	14.25
158.013305664062	4057.98681640625	1.56
165.070190429688	5099.9306640625	1.97
171.112991333008	4143.97216796875	1.6
173.092239379883	15757.16796875	6.07
179.085739135742	7024.31640625	2.71
181.064788818359	5268.21240234375	2.03
181.101837158203	5614.2802734375	2.16
183.080139160156	12282.3447265625	4.73
183.113555908203	29961.744140625	11.55
184.096923828125	12666.150390625	4.88
187.075881958008	4133.361328125	1.59
187.142852783203	3805.51293945312	1.47
188.072265625	11006.3916015625	4.24
189.04345703125	4672.9296875	1.8
191.085342407227	22742.767578125	8.76
194.072357177734	13341.189453125	5.14
195.080490112305	19792.763671875	7.63
201.123229980469	259482.203125	100
207.079467773438	39465.890625	15.21
209.096343994141	56589.96875	21.81
210.067993164062	4406.3505859375	1.7
211.075164794922	20023.044921875	7.72
213.090377807617	18122.58984375	6.98
215.072402954102	3484.60229492188	1.34
219.079452514648	26361.6953125	10.16
221.060852050781	4412.328125	1.7
222.067459106445	3540.63134765625	1.36
223.074951171875	7758.408203125	2.99
224.080169677734	7972.9208984375	3.07
225.090362548828	25800.498046875	9.94
229.083251953125	3768.3662109375	1.45
229.118225097656	12735.6953125	4.91
230.070190429688	5364.15283203125	2.07
235.075057983398	126146.1484375	48.61
237.090667724609	160906.78125	62.01
239.069213867188	14495.7060546875	5.59
240.101486206055	4774.25439453125	1.84
241.085800170898	46825.71484375	18.05
242.118072509766	7847.2568359375	3.02
248.07975769043	6978.37646484375	2.69
248.124008178711	5452.91552734375	2.1
252.101409912109	75927.4921875	29.26
253.086029052734	26955.53515625	10.39
254.117233276367	172187.140625	66.36
256.095886230469	16094.89453125	6.2
256.129821777344	3579.3505859375	1.38
257.084869384766	6229.66748046875	2.4
263.070037841797	17579.080078125	6.77
265.084991455078	22661.712890625	8.73
269.128082275391	117529.4765625	45.29
270.111968994141	75451.5546875	29.08
271.095458984375	6631.2734375	2.56
280.097412109375	8217.4287109375	3.17
281.081176757812	37312.8984375	14.38
281.109832763672	5784.72265625	2.23
283.096374511719	65701.3984375	25.32
298.107055664062	90345.890625	34.82
299.091491699219	8044.08203125	3.1
300.122497558594	13494.9658203125	5.2
315.133636474609	233480.109375	89.98
316.117401123047	35712.87890625	13.76
319.153411865234	5623.4189453125	2.17
327.087799072266	5716.10888671875	2.2
343.513671875	4175.29833984375	1.61
344.113220214844	18831.517578125	7.26
361.139190673828	34313.515625	13.22

RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 515
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
101.071460723877	22447.7890625	9.82
102.055389404297	124352.671875	54.37
102.202476501465	3083.99609375	1.35
112.222114562988	3042.80590820312	1.33
116.071235656738	6828.22705078125	2.99
120.06575012207	122754.9296875	53.68
130.049751281738	29039.6904296875	12.7
140.07054901123	11533.4318847656	5.04
142.122718811035	10574.3703613281	4.62
143.118179321289	3994.87170410156	1.75
148.060852050781	4624.80590820312	2.02
152.107116699219	3751.466796875	1.64
154.849838256836	3004.14819335938	1.31
169.06022644043	4621.54443359375	2.02
170.118118286133	7709.37158203125	3.37
185.092147827148	11393.6999511719	4.98
187.144096374512	105053.1640625	45.94
197.129096984863	10520.5854492188	4.6
202.127166748047	4503.88134765625	1.97
213.086868286133	78922.734375	34.51
215.138969421387	228697.65625	100
231.097595214844	136025.984375	59.48
231.119110107422	6252.3779296875	2.73
231.143371582031	3239.9208984375	1.42
238.79475402832	3672.62524414062	1.61
242.328903198242	3181.13891601562	1.39
243.1337890625	47365.04296875	20.71
249.107627868652	8284.73291015625	3.62

RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
XCMS groupid (grpid): 518
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
100.313407897949	6955.587890625	2.25
103.620452880859	5906.43359375	1.91
119.049404144287	67519.607421875	21.83
120.495223999023	7355.00341796875	2.38
123.0442237854	108176.8671875	34.98
124.589881896973	6751.685546875	2.18
136.075706481934	309278.046875	100
147.044059753418	50436.212890625	16.31
152.85009765625	7171.017578125	2.32
160.325393676758	6112.95458984375	1.98
165.054527282715	239925.640625	77.58
182.081161499023	135656.0546875	43.86
215.139312744141	8024.45361328125	2.59
216.112907409668	12928.3149414062	4.18
216.143112182617	8893.7724609375	2.88
246.316207885742	5869.61962890625	1.9
253.381652832031	6271.06396484375	2.03
351.907806396484	7833.08203125	2.53
353.493469238281	6891.98046875	2.23
362.615264892578	7317.9599609375	2.37

RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
XCMS groupid (grpid): 537
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
113.532424926758	3462.68896484375	100
117.139762878418	3111.56518554688	89.86
141.411041259766	2775.10424804688	80.14
159.579620361328	2853.40112304688	82.4
165.934677124023	2729.99926757812	78.84

RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
XCMS groupid (grpid): 551
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
101.071418762207	13405.0166015625	20.94
102.055389404297	19491.09765625	30.45
129.066070556641	7568.572265625	11.82
129.102325439453	13277.869140625	20.74
130.049949645996	64014.865234375	100
133.060836791992	14907.283203125	23.29
134.044883728027	8920.19677734375	13.93
138.09130859375	3732.62670898438	5.83
141.102401733398	13211.5419921875	20.64
147.076400756836	52952.89453125	82.72
148.060424804688	4422.49047851562	6.91
183.113243103027	9372.2578125	14.64
196.144485473633	17163.5512695312	26.81
197.12858581543	21672.10546875	33.85
200.139236450195	11779.333984375	18.4
201.123420715332	28117.728515625	43.92
229.118255615234	7021.28491210938	10.97

RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 596
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
102.766708374023	3929.609375	7.5
117.806762695312	3366.19604492188	6.43
118.686012268066	3622.3388671875	6.91
123.743171691895	3217.89379882812	6.14
125.071136474609	12022.4211425781	22.95
128.317962646484	2899.56469726562	5.53
136.075866699219	23457.38671875	44.78
142.836349487305	3245.5166015625	6.2
147.454162597656	3399.47290039062	6.49
151.377349853516	3015.4287109375	5.76
155.045272827148	3647.17114257812	6.96
165.054244995117	5754.60986328125	10.98
167.081008911133	6179.26220703125	11.8
167.082138061523	5944.7177734375	11.35
175.066543579102	3524.22631835938	6.73
182.081329345703	4438.41357421875	8.47
185.092002868652	52388.046875	100
196.059860229492	4624.06640625	8.83
196.061447143555	4606.38916015625	8.79
211.785034179688	3312.98022460938	6.32
213.086883544922	6513.75048828125	12.43
243.112808227539	6943.72216796875	13.25
243.903228759766	3231.54345703125	6.17
279.134262084961	20368.2421875	38.88
317.111999511719	7535.61669921875	14.38
317.114227294922	13560.7890625	25.89
359.123138427734	5193.3125	9.91
359.126098632812	3799.70556640625	7.25
394.346771240234	3509.42309570312	6.7

RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 612
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
100.988891601562	43947.080078125	1.04
116.995010375977	136892.984375	3.25
124.999862670898	51841.46484375	1.23
136.999862670898	251506.359375	5.98
140.010749816895	95939.6484375	2.28
155.01033782959	4206829.6328125	100
156.013954162598	17596.9311523438	0.42
157.014739990234	87486.65625	2.08
173.020874023438	343220.576416016	8.16
175.025650024414	10171.7297363281	0.24
178.950508117676	33158.3759765625	0.79
196.037071228027	49913.736328125	1.19
211.036468505859	265916.063476562	6.32
216.965675354004	142565.0078125	3.39
229.04704284668	499441.21875	11.87
231.051681518555	5354.7197265625	0.13
234.9765625	620313.9375	14.75
236.981048583984	5037.50830078125	0.12
247.057487487793	131127.1796875	3.12
291.002975463867	203816.6875	4.84
309.013046264648	24559.9672851562	0.58

RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
XCMS groupid (grpid): 618
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
136.051010131836	4214.84375	1.59
136.061767578125	170576.3046875	64.29
137.045783996582	265340.859375	100
149.350723266602	2960.25122070312	1.12
152.028915405273	3706.61962890625	1.4
155.559341430664	3138.55590820312	1.18
176.857574462891	3244.943359375	1.22
191.558868408203	3635.75805664062	1.37
207.745498657227	2866.4462890625	1.08
215.409362792969	3903.9443359375	1.47
254.295944213867	4236.8359375	1.6
305.455352783203	3670.34033203125	1.38

RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
XCMS groupid (grpid): 625
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
102.055419921875	29241.109375	5.9
104.053215026855	36839.7578125	7.44
109.02864074707	18452.52734375	3.72
111.270988464355	3561.50805664062	0.72
116.052536010742	3233.939453125	0.65
116.070777893066	13699.947265625	2.77
126.055152893066	96099.703125	19.4
127.451728820801	3604.42553710938	0.73
130.050262451172	4331.92431640625	0.87
132.102096557617	40127.29296875	8.1
138.054977416992	495429.3125	100
143.08235168457	5169.75390625	1.04
144.0654296875	110722.25	22.35
144.076126098633	5807.7001953125	1.17
159.075912475586	12614.484375	2.55
161.074722290039	4780.4208984375	0.96
163.027908325195	3617.16259765625	0.73
168.065414428711	104829.1171875	21.16
171.076583862305	7918.15283203125	1.6
173.12809753418	6250.19384765625	1.26
179.168167114258	3541.37573242188	0.71
186.075805664062	92374.96875	18.65
187.071105957031	19836.36328125	4
189.06901550293	20552.5390625	4.15
189.086181640625	6041.65234375	1.22
201.086990356445	23055.71875	4.65
270.140502929688	3485.42749023438	0.7
276.108459472656	36373.86328125	7.34
293.534423828125	3759.82836914062	0.76
302.942840576172	3783.8955078125	0.76
344.885498046875	3337.09936523438	0.67

RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
XCMS groupid (grpid): 641
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
101.072120666504	3460.662109375	2.89
130.050003051758	23700.412109375	19.76
143.118316650391	6467.0634765625	5.39
147.076400756836	57435.73046875	47.89
171.114654541016	3607.89379882812	3.01
187.107620239258	12488.6435546875	10.41
212.347091674805	2953.01245117188	2.46
227.102462768555	13762.5078125	11.47
244.129257202148	119940.1875	100
291.886047363281	3740.046875	3.12
299.767974853516	4064.77465820312	3.39

RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
XCMS groupid (grpid): 651
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
101.071632385254	21183.01171875	8.79
110.024345397949	4356.50732421875	1.81
115.050491333008	95092.8828125	39.44
115.058029174805	5113.0302734375	2.12
125.035163879395	3798.44970703125	1.58
128.03466796875	7057.6240234375	2.93
129.066192626953	14344.888671875	5.95
132.076797485352	241117.15625	100
136.039596557617	19952.20703125	8.27
138.091293334961	7483.42236328125	3.1
139.050628662109	14222.2255859375	5.9
139.131530761719	3395.9853515625	1.41
153.06575012207	6803.0126953125	2.82
156.076614379883	6305.38037109375	2.62
164.034301757812	8484.1953125	3.52
167.044952392578	8397.5390625	3.48
170.983276367188	3608.68090820312	1.5
181.060546875	27577.30859375	11.44
182.129257202148	23290.46875	9.66
183.112838745117	27057.6171875	11.22
183.282043457031	3755.23095703125	1.56
184.071365356445	23913.513671875	9.92
185.092208862305	13970.9443359375	5.79
198.087966918945	5590.96142578125	2.32
201.086441040039	5095.77099609375	2.11
209.055572509766	59876.9453125	24.83
211.107772827148	12975.3623046875	5.38
213.087799072266	5400.66064453125	2.24
215.114074707031	5145.68017578125	2.13
220.108795166016	14700.2373046875	6.1
221.093078613281	4728.6259765625	1.96
226.082061767578	96564.5859375	40.05
226.604354858398	3716.79638671875	1.54
237.134994506836	4390.27392578125	1.82
238.118011474609	13940.3623046875	5.78
243.108535766602	103141.328125	42.78
263.102355957031	24783.052734375	10.28
266.114227294922	19456.26953125	8.07
279.144805908203	32799.67578125	13.6
280.128326416016	29510.955078125	12.24
283.140472412109	6341.9501953125	2.63
285.156372070312	5746.60009765625	2.38
303.174591064453	3790.90161132812	1.57
304.180053710938	17383.96875	7.21
308.125305175781	15675.556640625	6.5
324.118499755859	8504.177734375	3.53
325.152770996094	6104.4619140625	2.53
342.175933837891	6313.189453125	2.62
372.336669921875	3619.55493164062	1.5
382.172210693359	4940.5458984375	2.05

RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
XCMS groupid (grpid): 661
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
102.055618286133	3558.69995117188	16.65
120.080558776855	4530.3798828125	21.19
120.081420898438	3910.62768554688	18.29
132.102210998535	3878.61560058594	18.14
139.996002197266	3161.169921875	14.79
152.552886962891	3656.74609375	17.1
164.107551574707	5284.36694335938	24.72
169.504211425781	3314.57250976562	15.5
174.759521484375	3360.31762695312	15.72
230.140182495117	3358.00244140625	15.71
241.255187988281	3994.02172851562	18.68
243.135665893555	3991.35827636719	18.67
244.20588684082	3930.2548828125	18.38
267.45654296875	4267.03759765625	19.96
339.154739379883	21379.2734375	100
387.176788330078	4423.681640625	20.69
404.268035888672	3815.27880859375	17.85
438.548736572266	3631.70874023438	16.99
442.898986816406	3885.36962890625	18.17

RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 664
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
101.071411132812	46732.83203125	5.16
102.055374145508	88983.625	9.83
103.054443359375	24983.80859375	2.76
105.530052185059	3419.52978515625	0.38
110.183616638184	3628.88647460938	0.4
120.081016540527	905217.25	100
129.066268920898	31941.962890625	3.53
130.049987792969	396376.3125	43.79
131.049407958984	5914.91162109375	0.65
147.076416015625	280807.375	31.02
172.265274047852	3955.26342773438	0.44
186.091079711914	48435.109375	5.35
195.076812744141	14915.5986328125	1.65
204.101287841797	5574.19091796875	0.62
206.006805419922	3512.30712890625	0.39
213.086929321289	7143.0380859375	0.79
223.071517944336	24099.07421875	2.66
231.111724853516	4500.54296875	0.5
240.097366333008	25176.005859375	2.78
241.081497192383	67114.1484375	7.41
249.123306274414	153377.234375	16.94
258.108184814453	74684.1171875	8.25
276.116180419922	4201.1201171875	0.46
277.118377685547	22414.9140625	2.48
410.809265136719	3803.65478515625	0.42

RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
XCMS groupid (grpid): 678
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
109.076499938965	20519.05859375	2.96
110.071670532227	13312.728515625	1.92
112.021877288818	82710.44140625	11.93
114.024883270264	11422.1201171875	1.65
114.037540435791	11964.6186523438	1.73
122.071590423584	6520.47412109375	0.94
127.032573699951	458510.1875	66.16
128.040382385254	693019.9375	100
129.048179626465	56506.974609375	8.15
136.077072143555	5147.11962890625	0.74
136.086791992188	24540.8828125	3.54
136.087356567383	18493.7109375	2.67
137.094863891602	33973.240234375	4.9
138.102523803711	30790.3271484375	4.44
139.032348632812	76817.875	11.08
140.118263244629	5251.27661132812	0.76
141.048034667969	143918.6953125	20.77
155.08113861084	33999.640625	4.91
155.081764221191	37740.1806640625	5.45
156.059150695801	3940.05224609375	0.57
160.030166625977	29954.84375	4.32
164.081848144531	7230.33959960938	1.04
167.02766418457	7541.39672851562	1.09
168.059448242188	6491.17895507812	0.94
169.067504882812	5221.84265136719	0.75
170.074562072754	158044.640625	22.81
182.092384338379	361618.75	52.18
184.108261108398	21158.958984375	3.05
185.037742614746	78874.28125	11.38
214.064086914062	40443.91796875	5.84
215.071990966797	30502.037109375	4.4
215.07300567627	17253.7470703125	2.49
216.080032348633	236565.921875	34.14
429.136611938477	45988.427734375	6.64
429.138168334961	50634.658203125	7.31
429.18994140625	6761.64990234375	0.98

RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
XCMS groupid (grpid): 699
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
114.550689697266	3498.04321289062	3.12
126.055046081543	4136.9013671875	3.69
198.05632019043	3261.10668945312	2.91
211.105438232422	20831.2734375	18.6
238.933578491211	3566.369140625	3.18
308.157409667969	49625.7265625	44.32
308.725555419922	3355.22119140625	3
391.194641113281	36035.12109375	32.18
419.187896728516	22114.62890625	19.75
436.216918945312	111983.46875	100

RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
XCMS groupid (grpid): 705
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
101.581962585449	3264.87109375	10.2
116.071166992188	3482.65063476562	10.88
132.101989746094	22861.818359375	71.43
140.506622314453	3661.59790039062	11.44
147.764419555664	3555.626953125	11.11
166.32194519043	3513.9169921875	10.98
173.128684997559	15047.4008789062	47.02
190.630355834961	3462.4130859375	10.82
219.13419342041	18938.3564453125	59.17
223.021774291992	3237.18212890625	10.11
237.121078491211	10533.7990722656	32.91
241.07926940918	10459.0668945312	32.68
272.117065429688	3352.75439453125	10.48
272.986541748047	3474.1796875	10.86
298.806793212891	3269.32861328125	10.21
319.409149169922	3631.1552734375	11.35
328.813140869141	3904.8525390625	12.2
338.132110595703	21197.6826171875	66.23
434.605041503906	3691.54809570312	11.53
437.200073242188	32005.328125	100
437.202575683594	31969.298828125	99.89

RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
XCMS groupid (grpid): 739
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.97029876709	3784.47021484375	8.69
104.049896240234	3122.90185546875	7.17
116.335182189941	3076.12817382812	7.07
116.576026916504	2942.82885742188	6.76
173.128524780273	11933.6540527344	27.41
183.460662841797	3233.1337890625	7.43
242.185913085938	4649.87841796875	10.68
431.172515869141	3883.38818359375	8.92
452.189651489258	43539.763671875	100

RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 757
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
108.938446044922	3487.57153320312	0.24
110.10814666748	3973.40063476562	0.28
112.037200927734	64088.408203125	4.45
143.304336547852	4037.703125	0.28
150.591278076172	5008.4482421875	0.35
153.052314758301	41625.958984375	2.89
194.078971862793	5477.90405273438	0.38
224.089454650879	63665.341796875	4.42
242.099769592285	1441747.6875	100
483.839416503906	4609.6552734375	0.32

RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
XCMS groupid (grpid): 759
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
102.055290222168	25408.091796875	7.69
114.073616027832	4833.80419921875	1.46
115.087074279785	4629.81689453125	1.4
116.070701599121	7154.1357421875	2.16
118.086708068848	16256.9169921875	4.92
120.065902709961	45274.0078125	13.7
127.086898803711	6351.52294921875	1.92
129.102325439453	330451.9375	100
130.050109863281	20902.541015625	6.33
139.086563110352	4282.58251953125	1.3
141.065887451172	19794.552734375	5.99
143.081634521484	4180.470703125	1.27
145.060836791992	12183.693359375	3.69
155.082183837891	6239.6240234375	1.89
155.117782592773	16064.8671875	4.86
157.097106933594	126526.3125	38.29
159.076431274414	88771.7109375	26.86
169.824691772461	3394.9814453125	1.03
173.09196472168	47060.4453125	14.24
175.107482910156	14841.31640625	4.49
183.076766967773	6105.44970703125	1.85
183.113021850586	14382.08203125	4.35
187.071426391602	43003.76171875	13.01
187.107849121094	41273.53125	12.49
191.102890014648	6334.61572265625	1.92
215.102142333984	27825.716796875	8.42
252.097564697266	4154.2255859375	1.26
262.139984130859	4305.97509765625	1.3
270.107604980469	18771.7109375	5.68
272.124145507812	107939.2109375	32.66
274.102722167969	5811.99951171875	1.76
288.119079589844	46286.41015625	14.01
359.028900146484	14643.9267578125	4.43

RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 787
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
102.055328369141	20673.876953125	11.45
116.07088470459	19897.814453125	11.02
126.055053710938	43490.20703125	24.1
127.058502197266	15861.7431640625	8.79
130.050018310547	19434.638671875	10.77
138.054931640625	180482.1875	100
139.058486938477	99697.390625	55.24
144.065582275391	49917.9921875	27.66
145.068878173828	21013.943359375	11.64
148.06037902832	60128.3203125	33.32
149.064025878906	19258.330078125	10.67
168.065734863281	34263.20703125	18.98
169.069137573242	19527.5078125	10.82
186.076034545898	28047.16015625	15.54
187.079437255859	19129.1875	10.6
276.075790405273	5173.6982421875	2.87
301.13948059082	13626.3889160156	7.55
302.141845703125	24162.619140625	13.39

RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 812
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
103.690208435059	5716.66162109375	0.05
112.050846099854	11784687	100
174.621200561523	5244.80419921875	0.04
200.266555786133	5990.37744140625	0.05
244.092681884766	114135.3828125	0.97
294.906677246094	6473.75732421875	0.05
448.8837890625	6051.86181640625	0.05

RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
XCMS groupid (grpid): 830
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
101.02392578125	4665.49853515625	0.46
102.055374145508	147275.96875	14.46
102.392883300781	3496.21337890625	0.34
108.04434967041	4591.63720703125	0.45
108.044906616211	7338.142578125	0.72
109.028678894043	35977.96484375	3.53
110.060516357422	4515.4990234375	0.44
112.050483703613	5202.08544921875	0.51
114.055294036865	8047.6591796875	0.79
116.070938110352	148026.921875	14.53
126.055130004883	383223.53125	37.62
127.039051055908	19638.7255859375	1.93
130.049903869629	124625.0859375	12.23
131.064346313477	4367.2939453125	0.43
133.538024902344	3557.1923828125	0.35
134.355972290039	4310.93603515625	0.42
136.169921875	4170.79638671875	0.41
138.054985046387	1018626.90625	100
140.379119873047	4150.32763671875	0.41
144.054061889648	6955.7412109375	0.68
144.065574645996	275421.6875	27.04
148.060394287109	523997.53125	51.44
150.054046630859	3918.6318359375	0.38
168.051147460938	6748.05224609375	0.66
168.065574645996	174448.5546875	17.13
186.076110839844	123347.046875	12.11
197.289779663086	4408.47607421875	0.43
219.097625732422	8514.79125976562	0.84
230.102722167969	7866.95288085938	0.77
239.558517456055	4159.935546875	0.41
258.096481323242	12516.89453125	1.23
285.323272705078	4496.87939453125	0.44
291.116821289062	6737.97021484375	0.66
291.118927001953	8675.626953125	0.85
301.107269287109	5462.4970703125	0.54
301.139266967773	89015.59375	8.74
302.220367431641	3734.84155273438	0.37
319.864624023438	4290.947265625	0.42
329.133895874023	12967.8857421875	1.27
332.25048828125	4750.3056640625	0.47
342.581665039062	3982.03881835938	0.39
376.824645996094	3809.353515625	0.37
426.685913085938	4104.65283203125	0.4

RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 840
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
110.071098327637	19380.7294921875	1.67
113.020816802979	9337.1875	0.81
136.075546264648	26832.8837890625	2.32
138.054496765137	22557.607421875	1.95
208.058097839355	58436.056640625	5.05
226.068435668945	146951.8125	12.7
236.147369384766	6149.79077148438	0.53
279.0947265625	24795.88671875	2.14
298.089447021484	615103.03125	53.15
323.121139526367	466568.765625	40.32
351.116027832031	196796	17.01
369.126586914062	886075.9375	76.57
452.164505004883	53825.01953125	4.65
480.157821655273	18973.7768554688	1.64
498.169281005859	1157278.375	100

RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA | adduct:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
XCMS groupid (grpid): 843
COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
110.034912109375	5403.05908203125	0.28
118.086486816406	5748.27075195312	0.3
119.035583496094	4770.26611328125	0.25
137.045799255371	1940576.6875	100
143.80290222168	3752.88916015625	0.19
185.164245605469	6015.66552734375	0.31
188.177719116211	3627.47534179688	0.19
231.170310974121	77430.171875	3.99
473.909973144531	4030.2705078125	0.21