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diff test-data/createMSP_output_max.msp @ 0:35898942bfbb draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author computational-metabolomics
date Wed, 27 Nov 2019 14:20:07 -0500
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/createMSP_output_max.msp	Wed Nov 27 14:20:07 2019 -0500
@@ -0,0 +1,2587 @@
+RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027
+AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
+XCMS groupid (grpid): 12
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
+112.050880432129	565117.25	100
+126.53768157959	2499.31469726562	0.44
+
+RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
+AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
+XCMS groupid (grpid): 14
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+113.034782409668	13262784	100
+
+RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434
+AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
+XCMS groupid (grpid): 17
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+116.070892333984	1847702.625	100
+
+RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781
+AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
+XCMS groupid (grpid): 41
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
+130.186950683594	121726.4453125	3.06
+132.102035522461	3973065.5	100
+
+RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086
+AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
+XCMS groupid (grpid): 47
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
+104.860054016113	30638.400390625	0.09
+110.028198242188	67928.296875	0.21
+110.035293579102	1441146.625	4.36
+110.559509277344	33952.66015625	0.1
+112.050506591797	73567.3125	0.22
+119.035423278809	1085099.625	3.28
+128.045852661133	75962.28125	0.23
+137.045822143555	33090892	100
+138.030548095703	43127.65234375	0.13
+
+RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
+AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
+XCMS groupid (grpid): 48
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 7
+PK$PEAK: m/z int. rel.int.
+110.060409545898	151747.359375	6.55
+110.071807861328	12626.90234375	0.54
+128.93376159668	2266.6416015625	0.1
+136.491333007812	2493.95458984375	0.11
+138.054901123047	2317689.75	100
+154.049453735352	5643.62890625	0.24
+159.010818481445	2415.3876953125	0.1
+
+RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422
+AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
+XCMS groupid (grpid): 49
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 5
+PK$PEAK: m/z int. rel.int.
+111.032066345215	4279.24560546875	0.77
+111.038848876953	24677.09765625	4.42
+120.038902282715	18950.03125	3.39
+137.396865844727	3584.59228515625	0.64
+138.05012512207	558628.8125	100
+
+RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797
+AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
+XCMS groupid (grpid): 51
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
+114.089164733887	856653.625	10.81
+140.068130493164	7923872	100
+
+RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836
+AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
+XCMS groupid (grpid): 62
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 5
+PK$PEAK: m/z int. rel.int.
+108.055931091309	22471.4453125	0.13
+112.465751647949	20960.951171875	0.12
+128.070281982422	32862.80078125	0.19
+144.766357421875	23252.271484375	0.13
+146.117492675781	17260586	100
+
+RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188
+AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
+XCMS groupid (grpid): 63
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
+101.071250915527	3223.7529296875	0.09
+102.047164916992	3041.80541992188	0.09
+102.05525970459	4850.5537109375	0.14
+103.054618835449	224978.265625	6.62
+119.049324035645	3398717.25	100
+123.77320098877	3188.40380859375	0.09
+130.050064086914	63000.25	1.85
+130.086273193359	109294.3984375	3.22
+147.043960571289	952724	28.03
+147.112701416016	13311.6767578125	0.39
+160.07568359375	11708.4287109375	0.34
+
+RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
+XCMS groupid (grpid): 66
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
+102.00122833252	571447.9375	28.8
+102.037757873535	37633.34765625	1.9
+102.055305480957	19940.044921875	1.01
+120.011611938477	1984001.875	100
+130.050033569336	15060.462890625	0.76
+130.086196899414	5560.50439453125	0.28
+131.053466796875	4939.97802734375	0.25
+131.089218139648	4804.13818359375	0.24
+133.019287109375	34545.609375	1.74
+134.027465820312	5199.03125	0.26
+148.042617797852	1724357.375	86.91
+157.48600769043	2885.98486328125	0.15
+
+RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344
+AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
+XCMS groupid (grpid): 67
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 22
+PK$PEAK: m/z int. rel.int.
+104.016586303711	38437.609375	1.57
+109.031661987305	21351.47265625	0.87
+111.011131286621	2452703.75	100
+112.343109130859	2894.3193359375	0.12
+113.015518188477	4849.234375	0.2
+115.005714416504	3792.97241210938	0.15
+116.98600769043	54908.22265625	2.24
+120.011344909668	270582.1875	11.03
+121.015243530273	3457.28002929688	0.14
+121.028663635254	77434.7109375	3.16
+121.038375854492	5408.986328125	0.22
+125.026588439941	18016.30859375	0.73
+129.021530151367	75003.7578125	3.06
+131.049423217773	11337.5048828125	0.46
+132.047546386719	5366.337890625	0.22
+134.02685546875	160140.59375	6.53
+134.996459960938	50629.9765625	2.06
+140.00178527832	6121.4052734375	0.25
+149.026306152344	1669850.25	68.08
+152.037475585938	25918.962890625	1.06
+153.007186889648	12562.2216796875	0.51
+158.012786865234	17251.59375	0.7
+
+RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
+AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
+XCMS groupid (grpid): 68
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 7
+PK$PEAK: m/z int. rel.int.
+102.055381774902	4631614.5	28.68
+104.053237915039	16147574	100
+105.000915527344	196574.15625	1.22
+105.03719329834	273244.0625	1.69
+133.031829833984	10814390	66.97
+137.41633605957	30549.828125	0.19
+150.058288574219	1973325.5	12.22
+
+RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
+AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
+XCMS groupid (grpid): 72
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 10
+PK$PEAK: m/z int. rel.int.
+108.01936340332	17292.517578125	0.21
+110.035232543945	2303313	28.45
+121.812217712402	11519.919921875	0.14
+128.04557800293	428744.46875	5.29
+135.030151367188	79630.6875	0.98
+135.805206298828	11823.5634765625	0.15
+136.01416015625	3711513	45.84
+153.040679931641	8097173.5	100
+154.024642944336	3409293.75	42.1
+168.04069519043	26535.353515625	0.33
+
+RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
+AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
+XCMS groupid (grpid): 75
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
+110.071563720703	33750932	100
+111.055366516113	157039.265625	0.47
+112.052490234375	30169.251953125	0.09
+130.063003540039	383175.625	1.14
+138.065872192383	63303.015625	0.19
+139.049819946289	71545.4921875	0.21
+156.042083740234	2323007.5	6.88
+156.076721191406	4835160	14.33
+
+RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984
+AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
+XCMS groupid (grpid): 77
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 13
+PK$PEAK: m/z int. rel.int.
+102.091728210449	38012.30078125	14
+110.071365356445	5420.17724609375	2
+112.079177856445	4014.5673828125	1.48
+112.087257385254	113204.078125	41.71
+116.070816040039	34744.171875	12.8
+131.929992675781	2230.50756835938	0.82
+141.065704345703	4895.40673828125	1.8
+154.506774902344	2119.57861328125	0.78
+158.092391967773	271429.09375	100
+158.154037475586	81701.859375	30.1
+158.583435058594	2426.4375	0.89
+159.076904296875	3193.85131835938	1.18
+159.090621948242	2369.67138671875	0.87
+
+RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938
+AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
+XCMS groupid (grpid): 88
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+113.554153442383	2184.888671875	0.2
+164.930191040039	1087757.25	100
+165.09033203125	2780.28442382812	0.26
+
+RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164
+AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
+XCMS groupid (grpid): 89
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 16
+PK$PEAK: m/z int. rel.int.
+100.539291381836	3935.75927734375	0.04
+103.054618835449	417247.46875	4.08
+105.044906616211	40683.4765625	0.4
+107.049537658691	10046.58203125	0.1
+109.065093994141	317792.625	3.11
+118.064872741699	5888.3603515625	0.06
+119.049331665039	4706528.5	46.06
+120.057350158691	6141.52197265625	0.06
+121.064956665039	244430.125	2.39
+123.044151306152	10217871	100
+137.0595703125	230678.90625	2.26
+137.070190429688	8523.322265625	0.08
+147.043930053711	1982656.25	19.4
+160.074890136719	7089.93896484375	0.07
+164.070022583008	30664.130859375	0.3
+165.054534912109	567130.625	5.55
+
+RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727
+AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
+XCMS groupid (grpid): 97
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
+107.060668945312	16450.158203125	0.28
+109.076354980469	971361	16.31
+121.661956787109	4326.87255859375	0.07
+124.087051391602	5956593	100
+125.070938110352	102573.7578125	1.72
+126.102600097656	31464.376953125	0.53
+141.993515014648	6673.248046875	0.11
+152.0810546875	13190.3134765625	0.22
+153.064743041992	9025.560546875	0.15
+153.075302124023	6579.4365234375	0.11
+170.092330932617	1301886.75	21.86
+
+RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
+AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
+XCMS groupid (grpid): 106
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
+105.042701721191	18699.494140625	1.23
+132.053298950195	6451.77587890625	0.42
+133.037292480469	317993.375	20.91
+134.069046020508	18599.423828125	1.22
+139.946014404297	3551.38818359375	0.23
+160.047637939453	14908.2802734375	0.98
+161.032012939453	5340.20654296875	0.35
+178.058624267578	1521016.25	100
+
+RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711
+AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
+XCMS groupid (grpid): 114
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 15
+PK$PEAK: m/z int. rel.int.
+103.054618835449	198073.015625	1.2
+107.049377441406	148026.125	0.9
+108.081100463867	17804.21484375	0.11
+109.065116882324	139673.46875	0.85
+118.065338134766	168543.90625	1.02
+119.049339294434	5599575.5	34
+121.064888000488	195145.625	1.18
+123.044204711914	7696469	46.73
+136.075637817383	16471685	100
+137.059722900391	100486.8125	0.61
+141.053939819336	10540.8369140625	0.06
+147.0439453125	2737939.75	16.62
+164.070251464844	15925.1796875	0.1
+165.054565429688	5599976	34
+182.081069946289	506954.8125	3.08
+
+RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891
+AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
+XCMS groupid (grpid): 127
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
+115.086784362793	8240.8359375	2.82
+116.070785522461	66374.9765625	22.72
+118.086532592773	292157.0625	100
+130.086364746094	7183.04931640625	2.46
+143.118041992188	74548.171875	25.52
+144.112991333008	34779.625	11.9
+158.09309387207	4647.126953125	1.59
+172.108306884766	6683.4912109375	2.29
+183.845306396484	3709.67822265625	1.27
+189.123382568359	82376.6484375	28.2
+189.135848999023	52375.484375	17.93
+
+RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391
+AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
+XCMS groupid (grpid): 131
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
+102.055397033691	6061.30029296875	0.19
+111.853385925293	4386.8701171875	0.14
+115.874839782715	4441.072265625	0.14
+116.986557006836	4422.6650390625	0.14
+120.003273010254	7490.83056640625	0.23
+120.065788269043	36437.609375	1.13
+130.024032592773	6415.89990234375	0.2
+133.80451965332	5088.212890625	0.16
+173.029708862305	610622	18.98
+191.040267944336	3217774.75	100
+191.076446533203	999525	31.06
+
+RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957
+AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
+XCMS groupid (grpid): 134
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
+102.055397033691	3442.68041992188	4.92
+104.053359985352	70038.1953125	100
+133.031921386719	29066.0625	41.5
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+RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0 
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+PK$NUM_PEAK: 10
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+RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 | adduct:NA
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