Mercurial > repos > recetox > matchms_remove_key
comparison test-data/split/chunk-size/chunk_1.msp @ 3:358a151ab81e draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author | recetox |
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date | Mon, 05 Feb 2024 10:41:13 +0000 |
parents | ea891750acfc |
children |
comparison
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2:0a64e2bcce96 | 3:358a151ab81e |
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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 |