Mercurial > repos > recetox > matchms_networking

comparison test-data/split/chunk-size/chunk_1.msp @ 5:ce2f8af32ea7 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:22:56 +0000
parents 47852313ba6d
children
comparison
equal deleted inserted replaced
4:9b90d5080f03 5:ce2f8af32ea7
1 SYNONYM: 2,6-DICHLOROPHENOL 1 SYNONYM: 2,6-DICHLOROPHENOL
2 DB#: JP000005
3 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N 2 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
4 MW: 161.963920108 3 FORMULA: C6H4Cl2O
5 FORMULA: C6H4Cl2O
6 ACCESSION: JP000005
7 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
8 LICENSE: CC BY-NC-SA 5 LICENSE: CC BY-NC-SA
9 INSTRUMENT: VARIAN MAT-44 6 INSTRUMENT: VARIAN MAT-44
10 SMILES: Clc(c1)c(O)c(Cl)cc1 7 SMILES: Clc(c1)c(O)c(Cl)cc1
11 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H 8 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
17 IONIZATION_MODE: positive 14 IONIZATION_MODE: positive
18 LAST_AUTO-CURATION: 1495210335848 15 LAST_AUTO-CURATION: 1495210335848
19 MOLECULAR_FORMULA: C6H4Cl2O 16 MOLECULAR_FORMULA: C6H4Cl2O
20 TOTAL_EXACT_MASS: 161.963920108 17 TOTAL_EXACT_MASS: 161.963920108
21 COMPOUND_NAME: 2,6-DICHLOROPHENOL 18 COMPOUND_NAME: 2,6-DICHLOROPHENOL
19 SPECTRUM_ID: JP000005
20 NOMINAL_MASS: 161.963920108
22 PRECURSOR_MZ: 0.0 21 PRECURSOR_MZ: 0.0
23 PARENT_MASS: 161.96392 22 PARENT_MASS: 161.96392
24 NUM PEAKS: 33 23 NUM PEAKS: 33
25 53.0 7.25 24 53.0 7.25
26 60.0 3.0 25 60.0 3.0
55 164.0 63.43 54 164.0 63.43
56 165.0 4.35 55 165.0 4.35
57 166.0 9.91 56 166.0 9.91
58 57
59 SYNONYM: 2,3-DICHLOROPHENOL 58 SYNONYM: 2,3-DICHLOROPHENOL
60 DB#: JP000006
61 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N 59 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
62 MW: 161.963920108 60 FORMULA: C6H4Cl2O
63 FORMULA: C6H4Cl2O
64 ACCESSION: JP000006
65 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 61 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
66 LICENSE: CC BY-NC-SA 62 LICENSE: CC BY-NC-SA
67 INSTRUMENT: VARIAN MAT-44 63 INSTRUMENT: VARIAN MAT-44
68 SMILES: Oc(c1)c(Cl)c(Cl)cc1 64 SMILES: Oc(c1)c(Cl)c(Cl)cc1
69 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H 65 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
75 IONIZATION_MODE: positive 71 IONIZATION_MODE: positive
76 LAST_AUTO-CURATION: 1495210335870 72 LAST_AUTO-CURATION: 1495210335870
77 MOLECULAR_FORMULA: C6H4Cl2O 73 MOLECULAR_FORMULA: C6H4Cl2O
78 TOTAL_EXACT_MASS: 161.963920108 74 TOTAL_EXACT_MASS: 161.963920108
79 COMPOUND_NAME: 2,3-DICHLOROPHENOL 75 COMPOUND_NAME: 2,3-DICHLOROPHENOL
76 SPECTRUM_ID: JP000006
77 NOMINAL_MASS: 161.963920108
80 PRECURSOR_MZ: 0.0 78 PRECURSOR_MZ: 0.0
81 PARENT_MASS: 161.96392 79 PARENT_MASS: 161.96392
82 NUM PEAKS: 42 80 NUM PEAKS: 42
83 51.0 4.43 81 51.0 4.43
84 53.0 10.39 82 53.0 10.39
122 164.0 51.64 120 164.0 51.64
123 165.0 2.9 121 165.0 2.9
124 166.0 7.58 122 166.0 7.58
125 123
126 SYNONYM: 2,4-DICHLOROPHENOL 124 SYNONYM: 2,4-DICHLOROPHENOL
127 DB#: JP000007
128 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N 125 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
129 MW: 161.963920108 126 FORMULA: C6H4Cl2O
130 FORMULA: C6H4Cl2O
131 ACCESSION: JP000007
132 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 127 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
133 LICENSE: CC BY-NC-SA 128 LICENSE: CC BY-NC-SA
134 INSTRUMENT: VARIAN MAT-44 129 INSTRUMENT: VARIAN MAT-44
135 SMILES: Oc(c1)c(Cl)cc(Cl)c1 130 SMILES: Oc(c1)c(Cl)cc(Cl)c1
136 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H 131 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
142 IONIZATION_MODE: positive 137 IONIZATION_MODE: positive
143 LAST_AUTO-CURATION: 1495210335864 138 LAST_AUTO-CURATION: 1495210335864
144 MOLECULAR_FORMULA: C6H4Cl2O 139 MOLECULAR_FORMULA: C6H4Cl2O
145 TOTAL_EXACT_MASS: 161.963920108 140 TOTAL_EXACT_MASS: 161.963920108
146 COMPOUND_NAME: 2,4-DICHLOROPHENOL 141 COMPOUND_NAME: 2,4-DICHLOROPHENOL
142 SPECTRUM_ID: JP000007
143 NOMINAL_MASS: 161.963920108
147 PRECURSOR_MZ: 0.0 144 PRECURSOR_MZ: 0.0
148 PARENT_MASS: 161.96392 145 PARENT_MASS: 161.96392
149 NUM PEAKS: 37 146 NUM PEAKS: 37
150 51.0 3.07 147 51.0 3.07
151 53.0 12.34 148 53.0 12.34
184 164.0 55.32 181 164.0 55.32
185 165.0 5.54 182 165.0 5.54
186 166.0 9.19 183 166.0 9.19
187 184
188 SYNONYM: 3,5-DICHLOROPHENOL 185 SYNONYM: 3,5-DICHLOROPHENOL
189 DB#: JP000008
190 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N 186 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
191 MW: 161.963920108 187 FORMULA: C6H4Cl2O
192 FORMULA: C6H4Cl2O
193 ACCESSION: JP000008
194 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 188 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
195 LICENSE: CC BY-NC-SA 189 LICENSE: CC BY-NC-SA
196 INSTRUMENT: VARIAN MAT-44 190 INSTRUMENT: VARIAN MAT-44
197 SMILES: Oc(c1)cc(Cl)cc(Cl)1 191 SMILES: Oc(c1)cc(Cl)cc(Cl)1
198 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H 192 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
204 IONIZATION_MODE: positive 198 IONIZATION_MODE: positive
205 LAST_AUTO-CURATION: 1495210336053 199 LAST_AUTO-CURATION: 1495210336053
206 MOLECULAR_FORMULA: C6H4Cl2O 200 MOLECULAR_FORMULA: C6H4Cl2O
207 TOTAL_EXACT_MASS: 161.963920108 201 TOTAL_EXACT_MASS: 161.963920108
208 COMPOUND_NAME: 3,5-DICHLOROPHENOL 202 COMPOUND_NAME: 3,5-DICHLOROPHENOL
203 SPECTRUM_ID: JP000008
204 NOMINAL_MASS: 161.963920108
209 PRECURSOR_MZ: 0.0 205 PRECURSOR_MZ: 0.0
210 PARENT_MASS: 161.96392 206 PARENT_MASS: 161.96392
211 NUM PEAKS: 32 207 NUM PEAKS: 32
212 51.0 1.24 208 51.0 1.24
213 53.0 4.19 209 53.0 4.19