Mercurial > repos > recetox > msmetaenhancer
comparison test-data/sample_out.msp @ 5:893f79026cd8 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 0ed8abfaebf6e5d66771fa0b82b14119e1798817
author | recetox |
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date | Mon, 12 Sep 2022 08:13:58 +0000 |
parents | ce612a11b455 |
children | 2ada1099f42e |
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4:1359df83efec | 5:893f79026cd8 |
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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 |