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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
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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

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

NAME: 2,4-DICHLOROPHENOL
SYNONYM: 2,4-DICHLOROPHENOL
DB#: JP000007
INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
MW: 161.963920108
FORMULA: C6H4Cl2O
PRECURSORMZ: 0
ACCESSION: JP000007
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Oc(c1)c(Cl)cc(Cl)c1
INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
SMILES_2: [H]OC1=C([H])C([H])=C(Cl)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: 1495210335864
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
NUM PEAKS: 37
51.0	3.07
53.0	12.34
60.0	6.21
61.0	19.31
62.0	35.08
63.0	99.99
64.0	10.24
66.0	2.25
71.0	3.05
72.0	10.59
73.0	19.52
74.0	8.59
75.0	6.44
81.0	6.82
82.0	4.45
83.0	2.77
84.0	2.03
91.0	2.34
96.0	3.78
97.0	31.79
98.0	38.03
99.0	21.59
100.0	13.06
101.0	4.67
125.0	4.82
126.0	20.32
127.0	3.76
128.0	7.38
133.0	4.02
134.0	2.72
135.0	2.64
161.0	19.22
162.0	94.19
163.0	15.34
164.0	55.32
165.0	5.54
166.0	9.19

NAME: 3,5-DICHLOROPHENOL
SYNONYM: 3,5-DICHLOROPHENOL
DB#: JP000008
INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
MW: 161.963920108
FORMULA: C6H4Cl2O
PRECURSORMZ: 0
ACCESSION: JP000008
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Oc(c1)cc(Cl)cc(Cl)1
INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
EXACT_MASS: 161.96392
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210336053
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
NUM PEAKS: 32
51.0	1.24
53.0	4.19
60.0	3.61
61.0	8.59
62.0	16.38
63.0	31.53
64.0	4.94
72.0	4.88
73.0	10.01
74.0	4.53
75.0	3.92
81.0	6.85
82.0	4.37
83.0	2.46
97.0	7.3
98.0	27.86
99.0	28.43
100.0	10.31
101.0	9.88
126.0	8.1
127.0	4.51
128.0	3.3
133.0	4.08
134.0	6.58
135.0	2.96
136.0	4.15
161.0	3.31
162.0	99.99
163.0	8.57
164.0	60.06
165.0	4.43
166.0	9.68