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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 12f8b6dfa35742cdaf9904b813157a01f88ad30a
author recetox
date Wed, 22 Nov 2023 14:44:02 +0000
parents 8147d93d372d
children 3b512cb31cb5
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SYNONYM: 1-NITROPYRENE
INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
FORMULA: C16H9NO2
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335755
MOLECULAR_FORMULA: C16H9NO2
TOTAL_EXACT_MASS: 247.063328528
COMPOUND_NAME: 1-NITROPYRENE
SPECTRUM_ID: JP000001
NOMINAL_MASS: 247.063328528
PRECURSOR_MZ: 0.0
PARENT_MASS: 247.06333
NUM PEAKS: 75
51.0        2.66
55.0        8.0
57.0        7.33
58.0        1.33
59.0        1.33
60.0        14.0
61.0        1.33
62.0        3.33
63.0        3.33
66.0        1.33
68.0        8.66
70.0        2.0
72.0        5.33
73.0        7.33
74.0        3.33
75.0        2.66
76.0        2.0
78.0        1.33
80.0        4.0
81.0        2.0
82.0        1.33
83.0        3.33
86.0        12.66
87.0        8.66
92.0        2.0
93.0        10.0
94.0        6.0
98.0        14.66
99.0        83.33
100.0       60.66
104.0       4.0
107.0       1.33
108.0       1.33
110.0       3.33
112.0       1.33
113.0       1.33
115.0       1.33
116.0       1.33
120.0       1.33
122.0       4.0
123.0       2.66
124.0       2.66
125.0       2.0
126.0       1.33
134.0       1.33
135.0       2.0
137.0       1.33
147.0       1.33
149.0       2.0
150.0       4.66
151.0       3.33
159.0       2.0
162.0       2.0
163.0       2.66
173.0       2.0
174.0       8.66
175.0       4.66
177.0       2.0
187.0       5.33
188.0       4.66
189.0       56.66
190.0       12.0
191.0       16.66
198.0       10.66
199.0       9.33
200.0       72.66
201.0       99.99
202.0       16.0
203.0       1.33
207.0       1.33
214.0       1.33
217.0       25.33
218.0       5.33
247.0       52.66
248.0       10.16

SYNONYM: 3,4-DICHLOROPHENOL
INCHIKEY: WDNBURPWRNALGP-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)c(Cl)c1
INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335820
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
COMPOUND_NAME: 3,4-DICHLOROPHENOL
SPECTRUM_ID: JP000003
NOMINAL_MASS: 161.963920108
PRECURSOR_MZ: 0.0
PARENT_MASS: 161.96392
NUM PEAKS: 36
51.0        2.25
53.0        6.4
60.0        4.13
61.0        9.78
62.0        20.36
63.0        32.41
64.0        5.58
71.0        2.16
72.0        8.31
73.0        13.57
74.0        6.23
75.0        5.23
81.0        8.28
82.0        5.27
83.0        2.81
91.0        2.06
97.0        6.25
98.0        25.55
99.0        33.74
100.0       9.84
101.0       12.32
107.0       2.31
109.0       2.08
126.0       7.67
127.0       3.67
128.0       2.81
133.0       5.09
134.0       7.44
135.0       3.61
136.0       4.75
161.0       3.6
162.0       99.99
163.0       8.7
164.0       62.28
165.0       4.54
166.0       9.78

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: 2,4-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: 2,4,5-TRICHLOROPHENOL
INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
FORMULA: C6H3Cl3O
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)c(Cl)1
INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
SMILES_2: [H]OC1=C([H])C(Cl)=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: 1495210336033
MOLECULAR_FORMULA: C6H3Cl3O
TOTAL_EXACT_MASS: 195.924947756
COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
SPECTRUM_ID: JP000009
NOMINAL_MASS: 195.924947756
PRECURSOR_MZ: 0.0
PARENT_MASS: 195.92495
NUM PEAKS: 65
51.0        2.58
53.0        14.73
59.0        2.03
60.0        12.75
61.0        30.62
62.0        36.79
63.0        19.11
64.0        2.15
65.0        5.23
66.0        13.42
67.0        7.46
69.0        2.46
71.0        6.55
72.0        13.85
73.0        16.02
74.0        7.55
75.0        4.47
79.0        2.34
80.0        8.06
81.0        5.21
82.0        3.22
83.0        7.1
84.0        6.05
85.0        6.38
86.0        2.53
87.0        3.44
89.0        1.93
95.0        3.8
96.0        33.63
97.0        67.27
98.0        25.02
99.0        31.7
100.0       5.86
106.0       2.03
107.0       8.66
108.0       3.94
109.0       6.55
131.0       12.51
132.0       48.06
133.0       32.0
134.0       33.42
135.0       18.37
136.0       6.55
137.0       2.96
149.0       6.48
151.0       3.39
160.0       10.69
161.0       4.76
162.0       10.76
163.0       3.58
164.0       3.61
167.0       4.06
169.0       3.89
177.0       4.76
179.0       2.94
192.0       6.69
194.0       4.64
195.0       6.79
196.0       99.99
197.0       11.45
198.0       92.58
199.0       7.82
200.0       29.54
201.0       2.08
202.0       3.15