Mercurial > repos > recetox > matchms_formatter

comparison test-data/split/chunk-size/chunk_1.msp @ 23:34439ffa6a60 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author recetox
date Mon, 05 Feb 2024 10:39:25 +0000
parents 1b09315a3f87
children
comparison
equal deleted inserted replaced
22:f76a397afbe1 23:34439ffa6a60
1 NAME: 2,6-DICHLOROPHENOL
1 SYNONYM: 2,6-DICHLOROPHENOL 2 SYNONYM: 2,6-DICHLOROPHENOL
3 DB#: JP000005
2 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N 4 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
3 FORMULA: C6H4Cl2O 5 MW: 161.963920108
6 FORMULA: C6H4Cl2O
7 PRECURSORMZ: 0
8 ACCESSION: JP000005
4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
5 LICENSE: CC BY-NC-SA 10 LICENSE: CC BY-NC-SA
6 INSTRUMENT: VARIAN MAT-44 11 INSTRUMENT: VARIAN MAT-44
7 SMILES: Clc(c1)c(O)c(Cl)cc1 12 SMILES: Clc(c1)c(O)c(Cl)cc1
8 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H 13 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
9 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl 14 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
15 EXACT_MASS: 161.96392
10 INSTRUMENT_TYPE: EI-B 16 INSTRUMENT_TYPE: EI-B
11 MS_LEVEL: MS1 17 MS_LEVEL: MS1
12 IONIZATION_ENERGY: 70 eV 18 IONIZATION_ENERGY: 70 eV
13 ION_TYPE: [M]+* 19 ION_TYPE: [M]+*
14 IONIZATION_MODE: positive 20 IONIZATION_MODE: positive
15 LAST_AUTO-CURATION: 1495210335848 21 LAST_AUTO-CURATION: 1495210335848
16 MOLECULAR_FORMULA: C6H4Cl2O 22 MOLECULAR_FORMULA: C6H4Cl2O
17 TOTAL_EXACT_MASS: 161.963920108 23 TOTAL_EXACT_MASS: 161.963920108
18 COMPOUND_NAME: 2,6-DICHLOROPHENOL
19 SPECTRUM_ID: JP000005
20 NOMINAL_MASS: 161.963920108
21 PRECURSOR_MZ: 0.0
22 PARENT_MASS: 161.96392
23 NUM PEAKS: 33 24 NUM PEAKS: 33
24 53.0 7.25 25 53.0 7.25
25 60.0 3.0 26 60.0 3.0
26 61.0 8.88 27 61.0 8.88
27 62.0 17.84 28 62.0 17.84
53 163.0 8.23 54 163.0 8.23
54 164.0 63.43 55 164.0 63.43
55 165.0 4.35 56 165.0 4.35
56 166.0 9.91 57 166.0 9.91
57 58
59 NAME: 2,3-DICHLOROPHENOL
58 SYNONYM: 2,3-DICHLOROPHENOL 60 SYNONYM: 2,3-DICHLOROPHENOL
61 DB#: JP000006
59 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N 62 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
60 FORMULA: C6H4Cl2O 63 MW: 161.963920108
64 FORMULA: C6H4Cl2O
65 PRECURSORMZ: 0
66 ACCESSION: JP000006
61 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 67 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
62 LICENSE: CC BY-NC-SA 68 LICENSE: CC BY-NC-SA
63 INSTRUMENT: VARIAN MAT-44 69 INSTRUMENT: VARIAN MAT-44
64 SMILES: Oc(c1)c(Cl)c(Cl)cc1 70 SMILES: Oc(c1)c(Cl)c(Cl)cc1
65 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H 71 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
66 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl 72 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
73 EXACT_MASS: 161.96392
67 INSTRUMENT_TYPE: EI-B 74 INSTRUMENT_TYPE: EI-B
68 MS_LEVEL: MS1 75 MS_LEVEL: MS1
69 IONIZATION_ENERGY: 70 eV 76 IONIZATION_ENERGY: 70 eV
70 ION_TYPE: [M]+* 77 ION_TYPE: [M]+*
71 IONIZATION_MODE: positive 78 IONIZATION_MODE: positive
72 LAST_AUTO-CURATION: 1495210335870 79 LAST_AUTO-CURATION: 1495210335870
73 MOLECULAR_FORMULA: C6H4Cl2O 80 MOLECULAR_FORMULA: C6H4Cl2O
74 TOTAL_EXACT_MASS: 161.963920108 81 TOTAL_EXACT_MASS: 161.963920108
75 COMPOUND_NAME: 2,3-DICHLOROPHENOL
76 SPECTRUM_ID: JP000006
77 NOMINAL_MASS: 161.963920108
78 PRECURSOR_MZ: 0.0
79 PARENT_MASS: 161.96392
80 NUM PEAKS: 42 82 NUM PEAKS: 42
81 51.0 4.43 83 51.0 4.43
82 53.0 10.39 84 53.0 10.39
83 60.0 9.21 85 60.0 9.21
84 61.0 24.93 86 61.0 24.93
119 163.0 6.51 121 163.0 6.51
120 164.0 51.64 122 164.0 51.64
121 165.0 2.9 123 165.0 2.9
122 166.0 7.58 124 166.0 7.58
123 125
126 NAME: 2,4-DICHLOROPHENOL
124 SYNONYM: 2,4-DICHLOROPHENOL 127 SYNONYM: 2,4-DICHLOROPHENOL
128 DB#: JP000007
125 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N 129 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
126 FORMULA: C6H4Cl2O 130 MW: 161.963920108
131 FORMULA: C6H4Cl2O
132 PRECURSORMZ: 0
133 ACCESSION: JP000007
127 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 134 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
128 LICENSE: CC BY-NC-SA 135 LICENSE: CC BY-NC-SA
129 INSTRUMENT: VARIAN MAT-44 136 INSTRUMENT: VARIAN MAT-44
130 SMILES: Oc(c1)c(Cl)cc(Cl)c1 137 SMILES: Oc(c1)c(Cl)cc(Cl)c1
131 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H 138 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
132 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl 139 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
140 EXACT_MASS: 161.96392
133 INSTRUMENT_TYPE: EI-B 141 INSTRUMENT_TYPE: EI-B
134 MS_LEVEL: MS1 142 MS_LEVEL: MS1
135 IONIZATION_ENERGY: 70 eV 143 IONIZATION_ENERGY: 70 eV
136 ION_TYPE: [M]+* 144 ION_TYPE: [M]+*
137 IONIZATION_MODE: positive 145 IONIZATION_MODE: positive
138 LAST_AUTO-CURATION: 1495210335864 146 LAST_AUTO-CURATION: 1495210335864
139 MOLECULAR_FORMULA: C6H4Cl2O 147 MOLECULAR_FORMULA: C6H4Cl2O
140 TOTAL_EXACT_MASS: 161.963920108 148 TOTAL_EXACT_MASS: 161.963920108
141 COMPOUND_NAME: 2,4-DICHLOROPHENOL
142 SPECTRUM_ID: JP000007
143 NOMINAL_MASS: 161.963920108
144 PRECURSOR_MZ: 0.0
145 PARENT_MASS: 161.96392
146 NUM PEAKS: 37 149 NUM PEAKS: 37
147 51.0 3.07 150 51.0 3.07
148 53.0 12.34 151 53.0 12.34
149 60.0 6.21 152 60.0 6.21
150 61.0 19.31 153 61.0 19.31
180 163.0 15.34 183 163.0 15.34
181 164.0 55.32 184 164.0 55.32
182 165.0 5.54 185 165.0 5.54
183 166.0 9.19 186 166.0 9.19
184 187
188 NAME: 3,5-DICHLOROPHENOL
185 SYNONYM: 3,5-DICHLOROPHENOL 189 SYNONYM: 3,5-DICHLOROPHENOL
190 DB#: JP000008
186 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N 191 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
187 FORMULA: C6H4Cl2O 192 MW: 161.963920108
193 FORMULA: C6H4Cl2O
194 PRECURSORMZ: 0
195 ACCESSION: JP000008
188 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 196 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
189 LICENSE: CC BY-NC-SA 197 LICENSE: CC BY-NC-SA
190 INSTRUMENT: VARIAN MAT-44 198 INSTRUMENT: VARIAN MAT-44
191 SMILES: Oc(c1)cc(Cl)cc(Cl)1 199 SMILES: Oc(c1)cc(Cl)cc(Cl)1
192 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H 200 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
193 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] 201 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
202 EXACT_MASS: 161.96392
194 INSTRUMENT_TYPE: EI-B 203 INSTRUMENT_TYPE: EI-B
195 MS_LEVEL: MS1 204 MS_LEVEL: MS1
196 IONIZATION_ENERGY: 70 eV 205 IONIZATION_ENERGY: 70 eV
197 ION_TYPE: [M]+* 206 ION_TYPE: [M]+*
198 IONIZATION_MODE: positive 207 IONIZATION_MODE: positive
199 LAST_AUTO-CURATION: 1495210336053 208 LAST_AUTO-CURATION: 1495210336053
200 MOLECULAR_FORMULA: C6H4Cl2O 209 MOLECULAR_FORMULA: C6H4Cl2O
201 TOTAL_EXACT_MASS: 161.963920108 210 TOTAL_EXACT_MASS: 161.963920108
202 COMPOUND_NAME: 3,5-DICHLOROPHENOL
203 SPECTRUM_ID: JP000008
204 NOMINAL_MASS: 161.963920108
205 PRECURSOR_MZ: 0.0
206 PARENT_MASS: 161.96392
207 NUM PEAKS: 32 211 NUM PEAKS: 32
208 51.0 1.24 212 51.0 1.24
209 53.0 4.19 213 53.0 4.19
210 60.0 3.61 214 60.0 3.61
211 61.0 8.59 215 61.0 8.59