Mercurial > repos > recetox > msmetaenhancer

comparison test-data/sample_out.msp @ 0:ce612a11b455 draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
author recetox
date Tue, 22 Mar 2022 15:33:37 +0000
parents
children 893f79026cd8
comparison
equal deleted inserted replaced
-1:000000000000 0:ce612a11b455
1 FORMULA: H2
2 MW: 2
3 CASNO: 1333-74-0
4 ID: 1
5 COMMENT: NIST MS# 245692, Seq# M1
6 COMPOUND_NAME: Hydrogen
7 INCHI: InChI=1S/H2/h1H
8 CANONICAL_SMILES: [HH]
9 NUM PEAKS: 2
10 1.0 20.98
11 2.0 999.0
12
13 FORMULA: D2
14 MW: 4
15 CASNO: 7782-39-0
16 ID: 2
17 COMMENT: NIST MS# 61316, Seq# M2
18 COMPOUND_NAME: Deuterium
19 INCHI: InChI=1S/H2/h1H/i1+1D
20 CANONICAL_SMILES: [HH]
21 NUM PEAKS: 2
22 2.0 14.99
23 4.0 999.0
24
25 FORMULA: CH4
26 MW: 16
27 CASNO: 74-82-8
28 ID: 3
29 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
30 COMPOUND_NAME: Methane
31 INCHI: InChI=1S/CH4/h1H4
32 NUM PEAKS: 6
33 12.0 37.97
34 13.0 105.9
35 14.0 203.82
36 15.0 886.2
37 16.0 999.0
38 17.0 15.99
39
40 FORMULA: CH4
41 MW: 16
42 CASNO: 74-82-8
43 ID: 4
44 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
45 COMPOUND_NAME: Methane
46 INCHI: InChI=1S/CH4/h1H4
47 NUM PEAKS: 6
48 12.0 25.98
49 13.0 85.92
50 14.0 170.85
51 15.0 855.23
52 16.0 999.0
53 17.0 10.99
54
55 FORMULA: CH4
56 MW: 16
57 CASNO: 74-82-8
58 ID: 5
59 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
60 COMPOUND_NAME: Methane
61 INCHI: InChI=1S/CH4/h1H4
62 NUM PEAKS: 6
63 12.0 7.99
64 13.0 28.97
65 14.0 74.93
66 15.0 753.32
67 16.0 999.0
68 17.0 11.99
69
70 FORMULA: CH4
71 MW: 16
72 CASNO: 74-82-8
73 ID: 6
74 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
75 COMPOUND_NAME: Methane
76 INCHI: InChI=1S/CH4/h1H4
77 NUM PEAKS: 6
78 12.0 25.98
79 13.0 74.93
80 14.0 152.86
81 15.0 829.25
82 16.0 999.0
83 17.0 10.99
84