diff test-data/createMSP_output_av_all.msp @ 0:a141be614e76 draft

"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author computational-metabolomics
date Wed, 27 Nov 2019 12:41:53 -0500
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/createMSP_output_av_all.msp	Wed Nov 27 12:41:53 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.
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+RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
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+RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
+PK$NUM_PEAK: 16
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+RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
+PK$NUM_PEAK: 5
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+RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
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+RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
+PK$NUM_PEAK: 19
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+RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
+PK$NUM_PEAK: 14
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+RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA | adduct:NA
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+RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA | adduct:NA
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+RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA | adduct:NA
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+RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA | adduct:NA
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+RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA | adduct:NA
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+RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA | adduct:NA
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+RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA | adduct:NA
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+RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA | adduct:NA
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+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.
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+
+RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA | adduct:NA
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+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.
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+RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA | adduct:NA
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+XCMS groupid (grpid): 537
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
+PK$NUM_PEAK: 5
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+RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
+PK$NUM_PEAK: 17
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+RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
+PK$NUM_PEAK: 29
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+RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
+PK$NUM_PEAK: 21
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+RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
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+XCMS groupid (grpid): 618
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
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+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.
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+RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
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+RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
+PK$NUM_PEAK: 50
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+RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
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+
+RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA | adduct:NA
+MS$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.
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