Mercurial > repos > recetox > matchms_formatter

comparison test-data/split/one-per-file/34DICHLOROPHENOL.msp @ 6:e1ee139b279a draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
author recetox
date Thu, 27 Apr 2023 12:02:05 +0000
parents
children 1b09315a3f87
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5:f9c4f477ae91 6:e1ee139b279a
1 SYNONYM: 3,4-DICHLOROPHENOL
2 DB#: JP000003
3 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
4 MW: 161.963920108
5 FORMULA: C6H4Cl2O
6 ACCESSION: JP000003
7 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
8 LICENSE: CC BY-NC-SA
9 INSTRUMENT: VARIAN MAT-44
10 SMILES: Oc(c1)cc(Cl)c(Cl)c1
11 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
12 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
13 INSTRUMENT_TYPE: EI-B
14 MS_LEVEL: MS1
15 IONIZATION_ENERGY: 70 eV
16 ION_TYPE: [M]+*
17 IONIZATION_MODE: positive
18 LAST_AUTO-CURATION: 1495210335820
19 MOLECULAR_FORMULA: C6H4Cl2O
20 TOTAL_EXACT_MASS: 161.963920108
21 COMPOUND_NAME: 3,4-DICHLOROPHENOL
22 PRECURSOR_MZ: 0
23 PARENT_MASS: 161.96392
24 NUM PEAKS: 36
25 51.0 2.25
26 53.0 6.4
27 60.0 4.13
28 61.0 9.78
29 62.0 20.36
30 63.0 32.41
31 64.0 5.58
32 71.0 2.16
33 72.0 8.31
34 73.0 13.57
35 74.0 6.23
36 75.0 5.23
37 81.0 8.28
38 82.0 5.27
39 83.0 2.81
40 91.0 2.06
41 97.0 6.25
42 98.0 25.55
43 99.0 33.74
44 100.0 9.84
45 101.0 12.32
46 107.0 2.31
47 109.0 2.08
48 126.0 7.67
49 127.0 3.67
50 128.0 2.81
51 133.0 5.09
52 134.0 7.44
53 135.0 3.61
54 136.0 4.75
55 161.0 3.6
56 162.0 99.99
57 163.0 8.7
58 164.0 62.28
59 165.0 4.54
60 166.0 9.78
61