Mercurial > repos > recetox > matchms_remove_key
comparison test-data/split/one-per-file/4.msp @ 3:358a151ab81e draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author | recetox |
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date | Mon, 05 Feb 2024 10:41:13 +0000 |
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2:0a64e2bcce96 | 3:358a151ab81e |
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1 NAME: 2,6-DICHLOROPHENOL | |
2 SYNONYM: 2,6-DICHLOROPHENOL | |
3 DB#: JP000005 | |
4 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N | |
5 MW: 161.963920108 | |
6 FORMULA: C6H4Cl2O | |
7 PRECURSORMZ: 0 | |
8 ACCESSION: JP000005 | |
9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
10 LICENSE: CC BY-NC-SA | |
11 INSTRUMENT: VARIAN MAT-44 | |
12 SMILES: Clc(c1)c(O)c(Cl)cc1 | |
13 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H | |
14 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl | |
15 EXACT_MASS: 161.96392 | |
16 INSTRUMENT_TYPE: EI-B | |
17 MS_LEVEL: MS1 | |
18 IONIZATION_ENERGY: 70 eV | |
19 ION_TYPE: [M]+* | |
20 IONIZATION_MODE: positive | |
21 LAST_AUTO-CURATION: 1495210335848 | |
22 MOLECULAR_FORMULA: C6H4Cl2O | |
23 TOTAL_EXACT_MASS: 161.963920108 | |
24 NUM PEAKS: 33 | |
25 53.0 7.25 | |
26 60.0 3.0 | |
27 61.0 8.88 | |
28 62.0 17.84 | |
29 63.0 70.92 | |
30 64.0 8.02 | |
31 65.0 2.01 | |
32 72.0 5.48 | |
33 73.0 12.35 | |
34 74.0 4.63 | |
35 75.0 4.81 | |
36 81.0 6.73 | |
37 82.0 4.37 | |
38 83.0 2.09 | |
39 91.0 3.83 | |
40 97.0 7.27 | |
41 98.0 34.04 | |
42 99.0 15.04 | |
43 100.0 13.17 | |
44 101.0 4.37 | |
45 107.0 2.61 | |
46 125.0 2.01 | |
47 126.0 33.42 | |
48 127.0 3.34 | |
49 128.0 11.41 | |
50 133.0 3.34 | |
51 135.0 2.17 | |
52 161.0 2.35 | |
53 162.0 99.99 | |
54 163.0 8.23 | |
55 164.0 63.43 | |
56 165.0 4.35 | |
57 166.0 9.91 | |
58 |