Mercurial > repos > recetox > matchms

comparison test-data/split/one-per-file/23DICHLOROPHENOL.msp @ 6:ff2455f76a26 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 12:01:41 +0000
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5:28f7f2e60331 6:ff2455f76a26
1 SYNONYM: 2,3-DICHLOROPHENOL
2 DB#: JP000006
3 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
4 MW: 161.963920108
5 FORMULA: C6H4Cl2O
6 ACCESSION: JP000006
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)c(Cl)c(Cl)cc1
11 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
12 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
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: 1495210335870
19 MOLECULAR_FORMULA: C6H4Cl2O
20 TOTAL_EXACT_MASS: 161.963920108
21 COMPOUND_NAME: 2,3-DICHLOROPHENOL
22 PRECURSOR_MZ: 0
23 PARENT_MASS: 161.96392
24 NUM PEAKS: 42
25 51.0 4.43
26 53.0 10.39
27 60.0 9.21
28 61.0 24.93
29 62.0 43.19
30 63.0 99.99
31 64.0 12.57
32 65.0 4.81
33 66.0 3.39
34 71.0 3.67
35 72.0 15.34
36 73.0 25.07
37 74.0 11.84
38 75.0 8.79
39 81.0 4.78
40 82.0 3.25
41 83.0 2.63
42 84.0 3.87
43 85.0 2.49
44 87.0 5.09
45 89.0 2.21
46 91.0 6.02
47 96.0 3.11
48 97.0 12.05
49 98.0 35.88
50 99.0 22.09
51 100.0 13.5
52 101.0 6.26
53 107.0 3.33
54 109.0 2.73
55 125.0 3.11
56 126.0 59.16
57 127.0 5.61
58 128.0 19.32
59 133.0 5.33
60 135.0 2.84
61 161.0 2.52
62 162.0 68.96
63 163.0 6.51
64 164.0 51.64
65 165.0 2.9
66 166.0 7.58
67