comparison test-data/split/one-per-file/26DICHLOROPHENOL.msp @ 0:03bc9b7f40f6 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:28:41 +0000
parents
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comparison
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-1:000000000000 0:03bc9b7f40f6
1 SYNONYM: 2,6-DICHLOROPHENOL
2 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
3 FORMULA: C6H4Cl2O
4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
5 LICENSE: CC BY-NC-SA
6 INSTRUMENT: VARIAN MAT-44
7 SMILES: Clc(c1)c(O)c(Cl)cc1
8 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
9 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
10 INSTRUMENT_TYPE: EI-B
11 MS_LEVEL: MS1
12 IONIZATION_ENERGY: 70 eV
13 ION_TYPE: [M]+*
14 IONIZATION_MODE: positive
15 LAST_AUTO-CURATION: 1495210335848
16 MOLECULAR_FORMULA: C6H4Cl2O
17 TOTAL_EXACT_MASS: 161.963920108
18 COMPOUND_NAME: 2,6-DICHLOROPHENOL
19 SPECTRUM_ID: JP000005
20 NOMINAL_MASS: 161.963920108
21 PRECURSOR_MZ: 0.0
22 PARENT_MASS: 161.96392
23 NUM PEAKS: 33
24 53.0 7.25
25 60.0 3.0
26 61.0 8.88
27 62.0 17.84
28 63.0 70.92
29 64.0 8.02
30 65.0 2.01
31 72.0 5.48
32 73.0 12.35
33 74.0 4.63
34 75.0 4.81
35 81.0 6.73
36 82.0 4.37
37 83.0 2.09
38 91.0 3.83
39 97.0 7.27
40 98.0 34.04
41 99.0 15.04
42 100.0 13.17
43 101.0 4.37
44 107.0 2.61
45 125.0 2.01
46 126.0 33.42
47 127.0 3.34
48 128.0 11.41
49 133.0 3.34
50 135.0 2.17
51 161.0 2.35
52 162.0 99.99
53 163.0 8.23
54 164.0 63.43
55 165.0 4.35
56 166.0 9.91
57