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comparison test-data/A06_spec_trees_merged_pls.msp @ 0:fd5c0b39569a draft

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"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
author computational-metabolomics
date Wed, 05 Feb 2020 12:30:06 -0500
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-1:000000000000 0:fd5c0b39569a
1 RECORD_TITLE: 12_15: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]
2 AC$MASS_SPECTROMETRY: ION_MODE NA
3 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
4 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
5 CH$FORMULA: C8H24N3P2S4
6 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
7 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00
8 PK$NUM_PEAK: 2
9 PK$ANNOTATION: m/z tentative_formula formula_count adduct
10 137.0456324 CH15NPS2 137.0456324
11 196.0252314 C5H12N2PS2 196.0252314
12 PK$PEAK: m/z int. rel.int.
13 137.0456324 271.65788269 62.8779325411
14 196.0252314 432.040100098 100.0
15
16 RECORD_TITLE: 12_15: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]
17 AC$MASS_SPECTROMETRY: ION_MODE NA
18 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
19 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
20 CH$FORMULA: C8H24N3P2S4
21 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
22 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
23 PK$NUM_PEAK: 12
24 PK$ANNOTATION: m/z tentative_formula formula_count adduct
25 86.0964254 C5H11N 86.0964254
26 110.0712734 C5H7N3 110.0712734
27 123.0264544 C7H6S,C3H9NPS 123.0264544
28 137.0456324 CH15NPS2 137.0456324
29 174.9928464 C3H12P2S2 174.9928464
30 177.0084964 C3H14P2S2 177.0084964
31 186.0411934 H17N3P2S2 186.0411934
32 194.0002214 C5H9N2S3,CH12N3PS3 194.0002214
33 194.0065214 C4H9N3P2S 194.0065214
34 196.0252314 C5H12N2PS2 196.0252314
35 196.0286034 C2H16N2PS3 196.0286034
36 233.0394884 C6H18NS4 233.0394884
37 PK$PEAK: m/z int. rel.int.
38 86.0964254 371.63130188 5.91116935971
39 110.0712734 591.911804199 9.41495213921
40 123.0264544 532.023727417 8.46237208824
41 137.0456324 320.305679321 5.09478374874
42 174.9928464 6286.93375651 100.0
43 177.0084964 1588.13269043 25.2608465738
44 186.0411934 348.731552124 5.54692582474
45 194.0002214 386.191268921 6.14276026881
46 194.0065214 1241.16925049 19.7420443504
47 196.0252314 243.325553894 3.87033748593
48 196.0286034 720.052612305 11.4531604784
49 233.0394884 530.847488403 8.44366282456
50
51 RECORD_TITLE: 12_15: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
52 AC$MASS_SPECTROMETRY: ION_MODE NA
53 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
54 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
55 CH$FORMULA: C8H24N3P2S4
56 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
57 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00
58 PK$NUM_PEAK: 13
59 PK$ANNOTATION: m/z tentative_formula formula_count adduct
60 76.0215474 C2H5NS 76.0215474
61 109.0760244 C6H8N2 109.0760244
62 110.0712734 C5H7N3 110.0712734
63 137.0456324 CH15NPS2 137.0456324
64 139.0326024 C2H9N3PS,C6H6N2S 139.0326024
65 174.9928464 C3H12P2S2 174.9928464
66 176.0006714 C3H13P2S2 176.0006714
67 177.0084964 C3H14P2S2 177.0084964
68 184.0031394 C3H9N3S3 184.0031394
69 186.0411934 H17N3P2S2 186.0411934
70 194.0002214 C5H9N2S3,CH12N3PS3 194.0002214
71 194.0065214 C4H9N3P2S 194.0065214
72 195.0078904 C5H10N2S3 195.0078904
73 PK$PEAK: m/z int. rel.int.
74 76.0215474 379.493642171 3.68804424582
75 109.0760244 364.92791748 3.54648973433
76 110.0712734 843.262105306 8.19509896767
77 137.0456324 338.304992676 3.28775937967
78 139.0326024 289.75042216 2.81589006619
79 174.9928464 10289.8343099 100.0
80 176.0006714 234.601882935 2.2799383923
81 177.0084964 225.965415955 2.19600636074
82 184.0031394 274.209452311 2.66485780094
83 186.0411934 274.260437012 2.66535328706
84 194.0002214 490.205210368 4.76397574154
85 194.0065214 2064.41691081 20.0626836996
86 195.0078904 319.455037435 3.10456930417
87