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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 13:05:31 +0000
parents 4ef214cf07c1
children
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NAME: 2,3-DICHLOROPHENOL
SYNONYM: 2,3-DICHLOROPHENOL
DB#: JP000006
INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
MW: 161.963920108
FORMULA: C6H4Cl2O
PRECURSORMZ: 0
ACCESSION: JP000006
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Oc(c1)c(Cl)c(Cl)cc1
INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)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: 1495210335870
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
NUM PEAKS: 42
51.0	4.43
53.0	10.39
60.0	9.21
61.0	24.93
62.0	43.19
63.0	99.99
64.0	12.57
65.0	4.81
66.0	3.39
71.0	3.67
72.0	15.34
73.0	25.07
74.0	11.84
75.0	8.79
81.0	4.78
82.0	3.25
83.0	2.63
84.0	3.87
85.0	2.49
87.0	5.09
89.0	2.21
91.0	6.02
96.0	3.11
97.0	12.05
98.0	35.88
99.0	22.09
100.0	13.5
101.0	6.26
107.0	3.33
109.0	2.73
125.0	3.11
126.0	59.16
127.0	5.61
128.0	19.32
133.0	5.33
135.0	2.84
161.0	2.52
162.0	68.96
163.0	6.51
164.0	51.64
165.0	2.9
166.0	7.58