mspurity_createmsp: test-data/createMSP_output_av

comparison test-data/createMSP_output_av_all.msp @ 12:5dd61e94d70d draft

planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea

author	tomnl
date	Fri, 13 Sep 2019 11:53:46 -0400
parents	6d1312ad450c
children	70257c77ea04

comparison

equal deleted inserted replaced

-:4b3b0f5a55d9
+:5dd61e94d70d
-RECORD_TITLE:  MZ:112.0508 | RT:67.5 | grpid:12 | file:NA
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 120.038921356201	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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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
 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
+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:1.11.1
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
 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

Mercurial > repos > tomnl > mspurity_createmsp

comparison test-data/createMSP_output_av_all.msp @ 12:5dd61e94d70d draft