Mercurial > repos > recetox > msmetaenhancer

comparison test-data/sample_out.msp @ 5:893f79026cd8 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 0ed8abfaebf6e5d66771fa0b82b14119e1798817
author recetox
date Mon, 12 Sep 2022 08:13:58 +0000
parents ce612a11b455
children 2ada1099f42e
comparison
equal deleted inserted replaced
4:1359df83efec 5:893f79026cd8
27 CASNO: 74-82-8 27 CASNO: 74-82-8
28 ID: 3 28 ID: 3
29 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64 29 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
30 COMPOUND_NAME: Methane 30 COMPOUND_NAME: Methane
31 INCHI: InChI=1S/CH4/h1H4 31 INCHI: InChI=1S/CH4/h1H4
32 CANONICAL_SMILES: C
32 NUM PEAKS: 6 33 NUM PEAKS: 6
33 12.0 37.97 34 12.0 37.97
34 13.0 105.9 35 13.0 105.9
35 14.0 203.82 36 14.0 203.82
36 15.0 886.2 37 15.0 886.2
42 CASNO: 74-82-8 43 CASNO: 74-82-8
43 ID: 4 44 ID: 4
44 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26 45 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
45 COMPOUND_NAME: Methane 46 COMPOUND_NAME: Methane
46 INCHI: InChI=1S/CH4/h1H4 47 INCHI: InChI=1S/CH4/h1H4
48 CANONICAL_SMILES: C
47 NUM PEAKS: 6 49 NUM PEAKS: 6
48 12.0 25.98 50 12.0 25.98
49 13.0 85.92 51 13.0 85.92
50 14.0 170.85 52 14.0 170.85
51 15.0 855.23 53 15.0 855.23
57 CASNO: 74-82-8 59 CASNO: 74-82-8
58 ID: 5 60 ID: 5
59 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27 61 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
60 COMPOUND_NAME: Methane 62 COMPOUND_NAME: Methane
61 INCHI: InChI=1S/CH4/h1H4 63 INCHI: InChI=1S/CH4/h1H4
64 CANONICAL_SMILES: C
62 NUM PEAKS: 6 65 NUM PEAKS: 6
63 12.0 7.99 66 12.0 7.99
64 13.0 28.97 67 13.0 28.97
65 14.0 74.93 68 14.0 74.93
66 15.0 753.32 69 15.0 753.32
72 CASNO: 74-82-8 75 CASNO: 74-82-8
73 ID: 6 76 ID: 6
74 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28 77 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
75 COMPOUND_NAME: Methane 78 COMPOUND_NAME: Methane
76 INCHI: InChI=1S/CH4/h1H4 79 INCHI: InChI=1S/CH4/h1H4
80 CANONICAL_SMILES: C
77 NUM PEAKS: 6 81 NUM PEAKS: 6
78 12.0 25.98 82 12.0 25.98
79 13.0 74.93 83 13.0 74.93
80 14.0 152.86 84 14.0 152.86
81 15.0 829.25 85 15.0 829.25