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"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit b337c6296968848e3214f4b51df3d86776f84b6a"
author computational-metabolomics
date Tue, 14 Jul 2020 07:41:53 -0400
parents fd5c0b39569a
children
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RECORD_TITLE:  MZ:70.0659 | RT:1483 | XCMS_group:1 | file:1 | scan:NA | pid:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 70.0658950805664
COMMENT:
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
50.4781379699707	3487.4296875	4.61
51.0193099975586	3390.96948242188	4.49
53.0031509399414	10011.958984375	13.25
53.5898513793945	4252.7880859375	5.63
54.3787727355957	3541.5107421875	4.69
69.0455169677734	9650.0107421875	12.77
70.0660934448242	37168.609375	49.18
82.9910659790039	4077.36694335938	5.39

RECORD_TITLE:  MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 72.0815277099609
COMMENT:
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
51.773567199707	818.313903808594	10.98
54.0346794128418	1247.91137695312	16.75
54.6847991943359	967.616882324219	12.98
56.050350189209	1780.01037597656	23.90
58.4994125366211	975.196228027344	13.09
72.0814056396484	1660.50390625	22.29

RECORD_TITLE:  MZ:72.0815 | RT:1857 | scan:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 72.08154296875
COMMENT:
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
56.0504341125488	1838.78173828125	46.54
59.9103507995605	701.556762695312	17.75
63.7723731994629	650.224975585938	16.46
72.0814590454102	760.228637695312	19.25

RECORD_TITLE:  MZ:76.0400 | RT:1606 | XCMS_group:5 | file:1 | scan:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 76.0400390625
COMMENT:
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
53.2376174926758	3224.35571289062	25.41
60.3291244506836	3193.19482421875	25.17
73.7529830932617	3305.61401367188	26.05
82.5309600830078	2965.41772460938	23.37

RECORD_TITLE:  MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 79.0218658447266
COMMENT:
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
53.6282501220703	15316.7431640625	1.07
59.967342376709	251727.734375	17.51
61.0115814208984	80113.8046875	5.57
62.9908714294434	93065.1015625	6.47
63.9986305236816	950876.9375	66.13
79.0219345092773	33032.984375	2.30
95.4936447143555	13826.033203125	0.96

RECORD_TITLE:  MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 79.0218811035156
COMMENT:
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
59.1125831604004	67799.1953125	3.10
59.9673652648926	345613.1875	15.83
62.9906845092773	117693.296875	5.39
63.9986686706543	1585970.25	72.62
80.5974655151367	66719.4609375	3.06

RECORD_TITLE:  MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 79.0218887329102
COMMENT:
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
53.1700401306152	2441.47143554688	2.54
55.1893730163574	2006.07958984375	2.08
58.9013671875	2539.39086914062	2.64
59.9673500061035	13423.1376953125	13.94
61.0115776062012	4831.0986328125	5.02
62.9908828735352	3668.52905273438	3.81
63.9986190795898	54386.6640625	56.50
73.8388671875	2330.30126953125	2.42
78.5768051147461	2563.25	2.66
79.0221328735352	2581.44604492188	2.68
96.8009872436523	2530.70141601562	2.63
99.6652908325195	2961.3095703125	3.08

RECORD_TITLE:  MZ:79.9904 | RT:1284 | XCMS_group:11 | file:1 | scan:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 79.9903564453125
COMMENT:
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
51.6917915344238	584.212829589844	31.93
53.0398750305176	649.807922363281	35.48
97.3154754638672	596.341003417969	32.59

RECORD_TITLE:  MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 86.060661315918
COMMENT:
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
53.0031318664551	9658.7939453125	60.81
53.1939277648926	1998.81518554688	12.58
80.3447494506836	2044.23645019531	12.87
101.307479858398	2181.85522460938	13.73

RECORD_TITLE:  MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 86.0606307983398
COMMENT:
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
52.6782836914062	1061.12646484375	3.59
53.0032196044922	15176.8583984375	51.38
53.1121788024902	1193.6044921875	4.039
53.9984169006348	2790.28930664062	9.45
54.0287094116211	999.250427246094	3.38
56.7024726867676	1171.42797851562	3.96
69.0346069335938	1878.03894042969	3.36
72.9083633422852	1256.455078125	4.25
74.0740356445312	1324.07055664062	4.48
80.5324630737305	1329.61022949219	4.50
91.0167770385742	1362.0029296875	4.61

RECORD_TITLE:  MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA
MS$FOCUSED_ION: PRECURSOR_M/Z 86.0606536865234
COMMENT:
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
53.0031509399414	29580.330078125	61.35
55.3490409851074	4989.64990234375	10.35
61.990592956543	4089.9619140625	8.48
63.2290992736816	4168.97412109375	8.64
67.6647109985352	5392.48779296875	11.18