Mercurial > repos > recetox > msmetaenhancer

comparison test-data/sample_out.msp @ 3:b48c57453a25 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 15:33:04 +0000
parents 4ae5b466a805
children f5e06c9a6468
comparison
equal deleted inserted replaced
2:4ae5b466a805 3:b48c57453a25
1 NAME: Hydrogen
2 FORMULA: H2 1 FORMULA: H2
3 MW: 2 2 MW: 2
4 CASNO: 1333-74-0 3 CASNO: 1333-74-0
5 ID: 1 4 ID: 1
6 COMMENT: NIST MS# 245692, Seq# M1 5 COMMENT: NIST MS# 245692, Seq# M1
6 COMPOUND_NAME: Hydrogen
7 INCHI: InChI=1S/H2/h1H
7 CANONICAL_SMILES: [HH] 8 CANONICAL_SMILES: [HH]
8 INCHI: InChI=1S/H2/h1H
9 INCHIKEY: UFHFLCQGNIYNRP-UHFFFAOYSA-N
10 ISOMERIC_SMILES: [HH]
11 IUPAC_NAME: molecular hydrogen
12 SMILES: [H][H]
13 NUM PEAKS: 2 9 NUM PEAKS: 2
14 1.0 20.98 10 1.0 20.98
15 2.0 999.0 11 2.0 999.0
16 12
17 NAME: Deuterium
18 FORMULA: D2 13 FORMULA: D2
19 MW: 4 14 MW: 4
20 CASNO: 7782-39-0 15 CASNO: 7782-39-0
21 ID: 2 16 ID: 2
22 COMMENT: NIST MS# 61316, Seq# M2 17 COMMENT: NIST MS# 61316, Seq# M2
18 COMPOUND_NAME: Deuterium
19 INCHI: InChI=1S/H2/h1H/i1+1D
23 CANONICAL_SMILES: [HH] 20 CANONICAL_SMILES: [HH]
24 INCHI: InChI=1S/H2/h1H/i1+1D
25 INCHIKEY: UFHFLCQGNIYNRP-VVKOMZTBSA-N
26 ISOMERIC_SMILES: [2H][2H]
27 SMILES: [2H][2H]
28 NUM PEAKS: 2 21 NUM PEAKS: 2
29 2.0 14.99 22 2.0 14.99
30 4.0 999.0 23 4.0 999.0
31 24
32 NAME: Methane
33 FORMULA: CH4 25 FORMULA: CH4
34 MW: 16 26 MW: 16
35 CASNO: 74-82-8 27 CASNO: 74-82-8
36 ID: 3 28 ID: 3
37 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64 29 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
30 COMPOUND_NAME: Methane
38 INCHI: InChI=1S/CH4/h1H4 31 INCHI: InChI=1S/CH4/h1H4
39 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
40 IUPAC_NAME: methane
41 NUM PEAKS: 6 32 NUM PEAKS: 6
42 12.0 37.97 33 12.0 37.97
43 13.0 105.9 34 13.0 105.9
44 14.0 203.82 35 14.0 203.82
45 15.0 886.2 36 15.0 886.2
46 16.0 999.0 37 16.0 999.0
47 17.0 15.99 38 17.0 15.99
48 39
49 NAME: Methane
50 FORMULA: CH4 40 FORMULA: CH4
51 MW: 16 41 MW: 16
52 CASNO: 74-82-8 42 CASNO: 74-82-8
53 ID: 4 43 ID: 4
54 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26 44 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
45 COMPOUND_NAME: Methane
55 INCHI: InChI=1S/CH4/h1H4 46 INCHI: InChI=1S/CH4/h1H4
56 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
57 IUPAC_NAME: methane
58 NUM PEAKS: 6 47 NUM PEAKS: 6
59 12.0 25.98 48 12.0 25.98
60 13.0 85.92 49 13.0 85.92
61 14.0 170.85 50 14.0 170.85
62 15.0 855.23 51 15.0 855.23
63 16.0 999.0 52 16.0 999.0
64 17.0 10.99 53 17.0 10.99
65 54
66 NAME: Methane
67 FORMULA: CH4 55 FORMULA: CH4
68 MW: 16 56 MW: 16
69 CASNO: 74-82-8 57 CASNO: 74-82-8
70 ID: 5 58 ID: 5
71 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27 59 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
60 COMPOUND_NAME: Methane
72 INCHI: InChI=1S/CH4/h1H4 61 INCHI: InChI=1S/CH4/h1H4
73 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
74 IUPAC_NAME: methane
75 NUM PEAKS: 6 62 NUM PEAKS: 6
76 12.0 7.99 63 12.0 7.99
77 13.0 28.97 64 13.0 28.97
78 14.0 74.93 65 14.0 74.93
79 15.0 753.32 66 15.0 753.32
80 16.0 999.0 67 16.0 999.0
81 17.0 11.99 68 17.0 11.99
82 69
83 NAME: Methane
84 FORMULA: CH4 70 FORMULA: CH4
85 MW: 16 71 MW: 16
86 CASNO: 74-82-8 72 CASNO: 74-82-8
87 ID: 6 73 ID: 6
88 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28 74 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
75 COMPOUND_NAME: Methane
89 INCHI: InChI=1S/CH4/h1H4 76 INCHI: InChI=1S/CH4/h1H4
90 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
91 IUPAC_NAME: methane
92 NUM PEAKS: 6 77 NUM PEAKS: 6
93 12.0 25.98 78 12.0 25.98
94 13.0 74.93 79 13.0 74.93
95 14.0 152.86 80 14.0 152.86
96 15.0 829.25 81 15.0 829.25