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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 13f4f7af12ec694a5f4ab7b3e52f46a4f67a245e
author recetox
date Sun, 19 Nov 2023 14:40:18 +0000
parents 8147d93d372d
children 3b512cb31cb5
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SYNONYM: 2,6-DICHLOROPHENOL
INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
FORMULA: C6H4Cl2O
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
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
COMPOUND_NAME: 2,6-DICHLOROPHENOL
SPECTRUM_ID: JP000005
NOMINAL_MASS: 161.963920108
PRECURSOR_MZ: 0.0
PARENT_MASS: 161.96392
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

SYNONYM: 2,3-DICHLOROPHENOL
INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
FORMULA: C6H4Cl2O
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
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
COMPOUND_NAME: 2,3-DICHLOROPHENOL
SPECTRUM_ID: JP000006
NOMINAL_MASS: 161.963920108
PRECURSOR_MZ: 0.0
PARENT_MASS: 161.96392
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

SYNONYM: 2,4-DICHLOROPHENOL
INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
FORMULA: C6H4Cl2O
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
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
COMPOUND_NAME: 2,4-DICHLOROPHENOL
SPECTRUM_ID: JP000007
NOMINAL_MASS: 161.963920108
PRECURSOR_MZ: 0.0
PARENT_MASS: 161.96392
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

SYNONYM: 3,5-DICHLOROPHENOL
INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
FORMULA: C6H4Cl2O
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]
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
COMPOUND_NAME: 3,5-DICHLOROPHENOL
SPECTRUM_ID: JP000008
NOMINAL_MASS: 161.963920108
PRECURSOR_MZ: 0.0
PARENT_MASS: 161.96392
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