Mercurial > repos > recetox > msmetaenhancer

comparison test-data/sample_out.msp @ 2:4ae5b466a805 draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
author recetox
date Tue, 15 Feb 2022 12:26:04 +0000
parents 053ce79ed564
children b48c57453a25
comparison
equal deleted inserted replaced
1:4c328e0e59ab 2:4ae5b466a805
2 FORMULA: H2 2 FORMULA: H2
3 MW: 2 3 MW: 2
4 CASNO: 1333-74-0 4 CASNO: 1333-74-0
5 ID: 1 5 ID: 1
6 COMMENT: NIST MS# 245692, Seq# M1 6 COMMENT: NIST MS# 245692, Seq# M1
7 CANONICAL_SMILES: [HH]
8 INCHI: InChI=1S/H2/h1H
7 INCHIKEY: UFHFLCQGNIYNRP-UHFFFAOYSA-N 9 INCHIKEY: UFHFLCQGNIYNRP-UHFFFAOYSA-N
8 INCHI: InChI=1S/H2/h1H 10 ISOMERIC_SMILES: [HH]
9 IUPAC_NAME: hydrogen monohydride 11 IUPAC_NAME: molecular hydrogen
10 SMILES: [H][H] 12 SMILES: [H][H]
11 NUM PEAKS: 2 13 NUM PEAKS: 2
12 1.0 20.98 14 1.0 20.98
13 2.0 999.0 15 2.0 999.0
14 16
15 NAME: Deuterium 17 NAME: Deuterium
16 FORMULA: D2 18 FORMULA: D2
17 MW: 4 19 MW: 4
18 CASNO: 7782-39-0 20 CASNO: 7782-39-0
19 ID: 2 21 ID: 2
20 COMMENT: NIST MS# 61316, Seq# M2 22 COMMENT: NIST MS# 61316, Seq# M2
23 CANONICAL_SMILES: [HH]
24 INCHI: InChI=1S/H2/h1H/i1+1D
21 INCHIKEY: UFHFLCQGNIYNRP-VVKOMZTBSA-N 25 INCHIKEY: UFHFLCQGNIYNRP-VVKOMZTBSA-N
22 INCHI: InChI=1S/H2/h1H/i1+1D 26 ISOMERIC_SMILES: [2H][2H]
23 SMILES: [2H][2H] 27 SMILES: [2H][2H]
24 NUM PEAKS: 2 28 NUM PEAKS: 2
25 2.0 14.99 29 2.0 14.99
26 4.0 999.0 30 4.0 999.0
27 31
28 NAME: Methane 32 NAME: Methane
29 FORMULA: CH4 33 FORMULA: CH4
30 MW: 16 34 MW: 16
31 CASNO: 74-82-8 35 CASNO: 74-82-8
32 ID: 3 36 ID: 3
33 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64 37 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
38 INCHI: InChI=1S/CH4/h1H4
34 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N 39 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
35 INCHI: InChI=1S/CH4/h1H4
36 IUPAC_NAME: methane 40 IUPAC_NAME: methane
37 NUM PEAKS: 6 41 NUM PEAKS: 6
38 12.0 37.97 42 12.0 37.97
39 13.0 105.9 43 13.0 105.9
40 14.0 203.82 44 14.0 203.82
41 15.0 886.2 45 15.0 886.2
42 16.0 999.0 46 16.0 999.0
43 17.0 15.99 47 17.0 15.99
44 48
45 NAME: Methane 49 NAME: Methane
46 FORMULA: CH4 50 FORMULA: CH4
47 MW: 16 51 MW: 16
48 CASNO: 74-82-8 52 CASNO: 74-82-8
49 ID: 4 53 ID: 4
50 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26 54 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
55 INCHI: InChI=1S/CH4/h1H4
51 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N 56 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
52 INCHI: InChI=1S/CH4/h1H4
53 IUPAC_NAME: methane 57 IUPAC_NAME: methane
54 NUM PEAKS: 6 58 NUM PEAKS: 6
55 12.0 25.98 59 12.0 25.98
56 13.0 85.92 60 13.0 85.92
57 14.0 170.85 61 14.0 170.85
58 15.0 855.23 62 15.0 855.23
59 16.0 999.0 63 16.0 999.0
60 17.0 10.99 64 17.0 10.99
61 65
62 NAME: Methane 66 NAME: Methane
63 FORMULA: CH4 67 FORMULA: CH4
64 MW: 16 68 MW: 16
65 CASNO: 74-82-8 69 CASNO: 74-82-8
66 ID: 5 70 ID: 5
67 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27 71 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
72 INCHI: InChI=1S/CH4/h1H4
68 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N 73 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
69 INCHI: InChI=1S/CH4/h1H4
70 IUPAC_NAME: methane 74 IUPAC_NAME: methane
71 NUM PEAKS: 6 75 NUM PEAKS: 6
72 12.0 7.99 76 12.0 7.99
73 13.0 28.97 77 13.0 28.97
74 14.0 74.93 78 14.0 74.93
75 15.0 753.32 79 15.0 753.32
76 16.0 999.0 80 16.0 999.0
77 17.0 11.99 81 17.0 11.99
78 82
79 NAME: Methane 83 NAME: Methane
80 FORMULA: CH4 84 FORMULA: CH4
81 MW: 16 85 MW: 16
82 CASNO: 74-82-8 86 CASNO: 74-82-8
83 ID: 6 87 ID: 6
84 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28 88 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
89 INCHI: InChI=1S/CH4/h1H4
85 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N 90 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N
86 INCHI: InChI=1S/CH4/h1H4
87 IUPAC_NAME: methane 91 IUPAC_NAME: methane
88 NUM PEAKS: 6 92 NUM PEAKS: 6
89 12.0 25.98 93 12.0 25.98
90 13.0 74.93 94 13.0 74.93
91 14.0 152.86 95 14.0 152.86
92 15.0 829.25 96 15.0 829.25
93 16.0 999.0 97 16.0 999.0
94 17.0 10.99 98 17.0 10.99
95 99