Mercurial > repos > computational-metabolomics > mspurity_dimspredictpuritysingle

diff test-data/createMSP_output_av_intra.msp @ 0:e96082a25ff0 draft
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author: computational-metabolomics
date: Wed, 27 Nov 2019 13:42:05 -0500
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/createMSP_output_av_intra.msp	Wed Nov 27 13:42:05 2019 -0500
@@ -0,0 +1,4664 @@
+RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:1 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+112.050888061523	440629.6875	100
+
+RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:2 | 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_intra' 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:113.0354 | RT:83.4 | grpid:14 | file:1 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+113.034782409668	13262784	100
+
+RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
+112.999992370605	67035.0703125	0.84
+113.034805297852	7964904.5	100
+
+RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:1 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+116.016784667969	5682.14404296875	3.8
+116.070899963379	149471.265625	100
+116.10725402832	6152.61499023438	4.12
+
+RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+116.016510009766	3662.43212890625	2.21
+116.070892333984	165623.640625	100
+116.107261657715	6898.55065917969	4.17
+
+RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+132.102035522461	273406.25	100
+
+RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+132.102035522461	402822.6875	100
+
+RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
+104.860054016113	30638.400390625	0.18
+110.028198242188	67928.296875	0.4
+110.035266876221	733295.444335938	4.35
+110.559509277344	33952.66015625	0.2
+112.050758361816	37811.4998779297	0.22
+119.035530090332	552159.596679688	3.28
+127.993309020996	1960.09631347656	0.01
+128.045852661133	75962.28125	0.45
+136.124038696289	2269.25805664062	0.01
+137.045845031738	16858602.5	100
+138.030548095703	43127.65234375	0.26
+154.112442016602	2006.76232910156	0.01
+
+RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
+109.06566619873	2550.77392578125	0.04
+110.035278320312	290341.673828125	4.45
+112.050743103027	12029.1610107422	0.18
+119.020355224609	16488.48828125	0.25
+119.035415649414	200743.407226562	3.08
+128.04508972168	18434.0234375	0.28
+137.04581451416	6519742.5	100
+138.029312133789	2125.6455078125	0.03
+159.283874511719	2343.61376953125	0.04
+
+RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+110.060348510742	36283.7578125	6.69
+110.072189331055	8668.18530273438	1.6
+138.054916381836	542459.3125	100
+
+RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
+110.060356140137	32966.80859375	8.97
+138.054885864258	367633.15625	100
+
+RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:1 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 7
+PK$PEAK: m/z int. rel.int.
+110.035133361816	4197.11962890625	1.03
+111.032066345215	2933.20043945312	0.72
+111.03865814209	19436.671875	4.75
+120.031585693359	3442.69409179688	0.84
+120.038940429688	10890.13671875	2.66
+131.267166137695	2650.74243164062	0.65
+138.049896240234	408864.25	100
+
+RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:2 | 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_intra' 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:140.0678 | RT:46.2 | grpid:51 | file:1 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 4
+PK$PEAK: m/z int. rel.int.
+108.959754943848	2408.8056640625	0.09
+114.089195251465	280537.40625	10.59
+140.068115234375	2649786.75	100
+143.032638549805	2735.88037109375	0.1
+
+RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:2 | 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_intra' 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:46.2 | grpid:62 | file:1 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 14
+PK$PEAK: m/z int. rel.int.
+100.021820068359	11993.6435546875	1
+101.070411682129	2306.69653320312	0.19
+102.055847167969	2466.92114257812	0.21
+108.055770874023	9930.2236328125	0.83
+118.065433502197	12587.3408203125	1.05
+125.844314575195	2225.98388671875	0.19
+128.070991516113	7382.12426757812	0.62
+130.04956817627	23307.3033447266	1.95
+130.086532592773	3415.60205078125	0.29
+146.028610229492	10309.349609375	0.86
+146.059936523438	9525.1728515625	0.8
+146.117546081543	1193844	100
+147.075866699219	2905.49487304688	0.24
+150.785629272461	2500.5302734375	0.21
+
+RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
+100.021903991699	25367.83984375	0.29
+108.055786132812	12792.4772949219	0.15
+112.465751647949	20960.951171875	0.24
+114.566963195801	2266.10009765625	0.03
+115.129852294922	2413.13818359375	0.03
+118.06534576416	21870.080078125	0.25
+128.070281982422	32862.80078125	0.37
+130.049789428711	2536.23486328125	0.03
+144.766357421875	23252.271484375	0.27
+146.028137207031	3722.75390625	0.04
+146.059906005859	12109.3056640625	0.14
+146.117530822754	8768827.90625	100
+
+RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 16
+PK$PEAK: m/z int. rel.int.
+101.071262359619	3886.935546875	0.12
+102.047164916992	3041.80541992188	0.09
+102.05525970459	4850.5537109375	0.15
+103.048835754395	5009.00244140625	0.15
+103.054618835449	213717.8203125	6.4
+119.049327850342	3338372.375	100
+120.011581420898	2644.65014648438	0.08
+123.77320098877	3188.40380859375	0.1
+129.069915771484	3654.64453125	0.11
+130.049987792969	62174.435546875	1.86
+130.086250305176	102116.14453125	3.06
+131.550384521484	3396.27563476562	0.1
+136.545654296875	2581.0390625	0.08
+147.043960571289	965761.59375	28.93
+147.112770080566	13741.1342773438	0.41
+160.075386047363	7738.67065429688	0.23
+
+RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 19
+PK$PEAK: m/z int. rel.int.
+101.071437835693	3147.69982910156	0.1
+102.055274963379	3918.08203125	0.12
+103.054634094238	204152.4375	6.38
+112.236755371094	2519.7568359375	0.08
+119.049350738525	3199771.75	100
+120.011337280273	3365.046875	0.11
+124.979553222656	2343.61987304688	0.07
+126.545722961426	2381.10522460938	0.07
+129.070236206055	3304.68249511719	0.1
+129.10237121582	3090.92822265625	0.1
+130.05004119873	72739.57421875	2.27
+130.076995849609	5364.62841796875	0.17
+130.086288452148	88327.84375	2.76
+147.043998718262	881235.84375	27.54
+147.079299926758	12881.609375	0.4
+147.080383300781	14796.041015625	0.46
+147.112525939941	5690.29125976562	0.18
+152.669158935547	2885.892578125	0.09
+160.076179504395	3540.6630859375	0.11
+
+RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:1 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 15
+PK$PEAK: m/z int. rel.int.
+102.001251220703	418360.65625	27.27
+102.037628173828	26940.125	1.76
+102.055305480957	31787.623046875	2.07
+102.902954101562	2297.19018554688	0.15
+103.082748413086	2655.95483398438	0.17
+120.011619567871	1534089.125	100
+122.01634979248	2559.43994140625	0.17
+130.050140380859	17183.017578125	1.12
+130.085998535156	4824.86083984375	0.31
+131.052658081055	3329.10791015625	0.22
+131.089935302734	3828.04296875	0.25
+133.019241333008	31002.017578125	2.02
+134.02668762207	3603.13940429688	0.23
+148.042633056641	1333085.75	86.9
+160.701766967773	2493.13793945312	0.16
+
+RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:2 | 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_intra' 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$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
+AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
+XCMS groupid (grpid): 67
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 22
+PK$PEAK: m/z int. rel.int.
+104.016586303711	38437.609375	1.57
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+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:149.0263 | RT:91.2 | grpid:67 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 22
+PK$PEAK: m/z int. rel.int.
+104.0166015625	32986.94921875	1.39
+109.032051086426	26353.259765625	1.11
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+111.011177062988	2377988.25	100
+113.015480041504	5828.708984375	0.25
+116.986236572266	54954.22265625	2.31
+120.01139831543	238866.125	10.04
+121.015419006348	4123.71875	0.17
+121.028648376465	78656.65625	3.31
+121.03840637207	5238.35595703125	0.22
+121.065780639648	3160.08813476562	0.13
+125.026496887207	18683.44921875	0.79
+129.021499633789	78875.828125	3.32
+131.049285888672	3986.47094726562	0.17
+134.026901245117	148034.796875	6.23
+134.996490478516	57903.265625	2.43
+136.622482299805	2669.64990234375	0.11
+140.001846313477	5695.8232421875	0.24
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+
+RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
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+XCMS groupid (grpid): 68
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 17
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+RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
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+XCMS groupid (grpid): 68
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 18
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
+AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
+XCMS groupid (grpid): 72
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 31
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+RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:1 | adduct:NA
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+XCMS groupid (grpid): 75
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 7
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+RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
+AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
+XCMS groupid (grpid): 75
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 6
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
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+XCMS groupid (grpid): 77
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 13
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+RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
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+XCMS groupid (grpid): 88
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
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+XCMS groupid (grpid): 89
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 21
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
+AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
+XCMS groupid (grpid): 89
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 16
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
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+XCMS groupid (grpid): 97
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
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+XCMS groupid (grpid): 97
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
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+XCMS groupid (grpid): 114
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
+AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
+XCMS groupid (grpid): 114
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
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+182.081062316895	362055.0546875	5.31
+
+RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
+AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
+XCMS groupid (grpid): 127
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
+AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
+XCMS groupid (grpid): 127
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 14
+PK$PEAK: m/z int. rel.int.
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+207.453216552734	2729.31713867188	2.39
+
+RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
+AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
+XCMS groupid (grpid): 131
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 11
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+191.076446533203	999525	31.06
+
+RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:1 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 5
+PK$PEAK: m/z int. rel.int.
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+194.032562255859	3469.51000976562	100
+
+RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
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+XCMS groupid (grpid): 143
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 13
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
+AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
+XCMS groupid (grpid): 143
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
+AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
+XCMS groupid (grpid): 150
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 18
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
+AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
+XCMS groupid (grpid): 150
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 5
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
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+XCMS groupid (grpid): 152
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 10
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 24
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:2 | adduct:NA
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+XCMS groupid (grpid): 158
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 19
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
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+XCMS groupid (grpid): 172
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 14
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
+AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
+XCMS groupid (grpid): 180
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
+AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
+XCMS groupid (grpid): 180
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
+AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
+XCMS groupid (grpid): 182
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 17
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
+AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
+XCMS groupid (grpid): 182
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 17
+PK$PEAK: m/z int. rel.int.
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+
+RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:1 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
+AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
+XCMS groupid (grpid): 199
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 37
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+
+RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
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+XCMS groupid (grpid): 199
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 39
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:2 | adduct:NA
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+XCMS groupid (grpid): 205
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 16
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+RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:2 | adduct:NA
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+XCMS groupid (grpid): 209
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 4
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+RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:1 | adduct:NA
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+XCMS groupid (grpid): 246
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 27
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 24
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+RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 10
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+RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:2 | adduct:NA
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+XCMS groupid (grpid): 303
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 48
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+RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
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+XCMS groupid (grpid): 329
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 12
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+RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:2 | adduct:NA
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+XCMS groupid (grpid): 479
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 10
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+RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:2 | adduct:NA
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+RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:1 | adduct:NA
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+RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:2 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:1 | adduct:NA
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:2 | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0 
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+302.220367431641	3734.84155273438	0.37
+329.133361816406	18578.4765625	1.85
+332.25048828125	4750.3056640625	0.47
+342.581665039062	3982.03881835938	0.4
+376.824645996094	3809.353515625	0.38
+
+RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:1 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 27
+PK$PEAK: m/z int. rel.int.
+110.071174621582	19027.2734375	1.64
+113.020904541016	9368.123046875	0.81
+126.054611206055	5812.5556640625	0.5
+127.031745910645	4190.18701171875	0.36
+136.075302124023	22934.310546875	1.98
+137.078796386719	9176.759765625	0.79
+138.054428100586	23509.2890625	2.03
+148.036193847656	6227.35693359375	0.54
+170.04133605957	5330.70458984375	0.46
+186.075622558594	4476.88330078125	0.39
+208.057647705078	61292.54296875	5.3
+210.997604370117	4414.2978515625	0.38
+214.955703735352	4026.87036132812	0.35
+226.068435668945	138242.484375	11.95
+236.147445678711	7551.0751953125	0.65
+241.538787841797	4289.0048828125	0.37
+279.094696044922	23287.87890625	2.01
+297.103424072266	4021.5634765625	0.35
+298.089477539062	604584.8125	52.24
+313.098754882812	4193.3427734375	0.36
+323.121063232422	447545.03125	38.67
+351.115936279297	177400.859375	15.33
+368.141418457031	7687.5947265625	0.66
+369.126556396484	840579.1875	72.63
+452.164520263672	46214.9140625	3.99
+480.158355712891	21752.802734375	1.88
+498.169158935547	1157278.375	100
+
+RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 33
+PK$PEAK: m/z int. rel.int.
+101.778099060059	3795.03295898438	0.41
+106.049766540527	6611.89404296875	0.71
+109.610725402832	3484.1552734375	0.37
+110.071022033691	19734.185546875	2.12
+113.020729064941	9306.251953125	1
+136.075790405273	30731.45703125	3.3
+138.054565429688	21605.92578125	2.32
+159.81298828125	3442.19995117188	0.37
+167.347625732422	4180.2548828125	0.45
+180.837631225586	3948.50952148438	0.42
+184.057907104492	8015.86474609375	0.86
+188.469665527344	3955.94091796875	0.42
+195.686859130859	3936.31909179688	0.42
+200.988327026367	3759.4541015625	0.4
+208.058547973633	55579.5703125	5.97
+226.046966552734	7511.52294921875	0.81
+226.068435668945	155661.140625	16.71
+236.14729309082	4748.50634765625	0.51
+244.78190612793	4454.5654296875	0.48
+276.721008300781	3612.77392578125	0.39
+279.094757080078	26303.89453125	2.82
+296.157531738281	4649.9521484375	0.5
+298.089416503906	625621.25	67.16
+308.5830078125	4018.92358398438	0.43
+311.841857910156	3540.38208007812	0.38
+323.121215820312	485592.5	52.13
+351.116119384766	216191.140625	23.21
+368.143646240234	8117.44580078125	0.87
+369.124267578125	5257.81591796875	0.56
+369.126617431641	931572.6875	100
+452.164489746094	61435.125	6.59
+480.157287597656	16194.7509765625	1.74
+498.169326782227	640386.810058594	68.74
+
+RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:1 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
+118.086380004883	7052.74462890625	0.36
+119.035583496094	4770.26611328125	0.24
+137.045806884766	1959734	100
+143.80290222168	3752.88916015625	0.19
+185.164245605469	6015.66552734375	0.31
+188.177719116211	3627.47534179688	0.19
+231.17024230957	75057.1484375	3.83
+473.909973144531	4030.2705078125	0.21
+
+RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:2 | 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_intra' msPurity version:1.12.0 
+PK$NUM_PEAK: 4
+PK$PEAK: m/z int. rel.int.
+110.034912109375	5403.05908203125	0.28
+118.08659362793	4443.796875	0.23
+137.045791625977	1921419.375	100
+231.170379638672	79803.1953125	4.15
+
author	computational-metabolomics
date	Wed, 27 Nov 2019 13:42:05 -0500
parents
children