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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
author recetox
date Mon, 30 Jun 2025 13:03:32 +0000
parents 99ad7552fb10
children
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NAME: 2,6-DICHLOROPHENOL
SYNONYM: 2,6-DICHLOROPHENOL
DB#: JP000005
INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
MW: 161.963920108
FORMULA: C6H4Cl2O
PRECURSORMZ: 0
ACCESSION: JP000005
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Clc(c1)c(O)c(Cl)cc1
INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
EXACT_MASS: 161.96392
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335848
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
NUM PEAKS: 33
53.0	7.25
60.0	3.0
61.0	8.88
62.0	17.84
63.0	70.92
64.0	8.02
65.0	2.01
72.0	5.48
73.0	12.35
74.0	4.63
75.0	4.81
81.0	6.73
82.0	4.37
83.0	2.09
91.0	3.83
97.0	7.27
98.0	34.04
99.0	15.04
100.0	13.17
101.0	4.37
107.0	2.61
125.0	2.01
126.0	33.42
127.0	3.34
128.0	11.41
133.0	3.34
135.0	2.17
161.0	2.35
162.0	99.99
163.0	8.23
164.0	63.43
165.0	4.35
166.0	9.91