diff test-data/createMSP_output_av_all.msp @ 0:f52287a06c02 draft

"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author computational-metabolomics
date Wed, 27 Nov 2019 13:44:58 -0500
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/createMSP_output_av_all.msp	Wed Nov 27 13:44:58 2019 -0500
@@ -0,0 +1,2552 @@
+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
+