Mercurial > repos > recetox > matchms_formatter

comparison test-data/split/one-per-file/4.msp @ 23:34439ffa6a60 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author recetox
date Mon, 05 Feb 2024 10:39:25 +0000
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22:f76a397afbe1 23:34439ffa6a60
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