Mercurial > repos > recetox > matchms_networking

comparison test-data/split/chunk-size/chunk_2.msp @ 5:8147d93d372d draft

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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 14:29:16 +0000
parents 0009acc67c12
children 3b512cb31cb5
comparison
equal deleted inserted replaced
4:8ae521f89988 5:8147d93d372d
1 SYNONYM: 2,4,5-TRICHLOROPHENOL 1 SYNONYM: 2,4,5-TRICHLOROPHENOL
2 DB#: JP000009
3 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N 2 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
4 MW: 195.924947756
5 FORMULA: C6H3Cl3O 3 FORMULA: C6H3Cl3O
6 ACCESSION: JP000009
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: Oc(c1)c(Cl)cc(Cl)c(Cl)1 7 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
11 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H 8 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
17 IONIZATION_MODE: positive 14 IONIZATION_MODE: positive
18 LAST_AUTO-CURATION: 1495210336033 15 LAST_AUTO-CURATION: 1495210336033
19 MOLECULAR_FORMULA: C6H3Cl3O 16 MOLECULAR_FORMULA: C6H3Cl3O
20 TOTAL_EXACT_MASS: 195.924947756 17 TOTAL_EXACT_MASS: 195.924947756
21 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL 18 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
19 SPECTRUM_ID: JP000009
20 NOMINAL_MASS: 195.924947756
22 PRECURSOR_MZ: 0.0 21 PRECURSOR_MZ: 0.0
23 PARENT_MASS: 195.92495 22 PARENT_MASS: 195.92495
24 NUM PEAKS: 65 23 NUM PEAKS: 65
25 51.0 2.58 24 51.0 2.58
26 53.0 14.73 25 53.0 14.73
87 200.0 29.54 86 200.0 29.54
88 201.0 2.08 87 201.0 2.08
89 202.0 3.15 88 202.0 3.15
90 89
91 SYNONYM: 2,4,6-TRICHLOROPHENOL 90 SYNONYM: 2,4,6-TRICHLOROPHENOL
92 DB#: JP000010
93 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N 91 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
94 MW: 195.924947756
95 FORMULA: C6H3Cl3O 92 FORMULA: C6H3Cl3O
96 ACCESSION: JP000010
97 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 93 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
98 LICENSE: CC BY-NC-SA 94 LICENSE: CC BY-NC-SA
99 INSTRUMENT: VARIAN MAT-44 95 INSTRUMENT: VARIAN MAT-44
100 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 96 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
101 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H 97 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
107 IONIZATION_MODE: positive 103 IONIZATION_MODE: positive
108 LAST_AUTO-CURATION: 1495210336053 104 LAST_AUTO-CURATION: 1495210336053
109 MOLECULAR_FORMULA: C6H3Cl3O 105 MOLECULAR_FORMULA: C6H3Cl3O
110 TOTAL_EXACT_MASS: 195.924947756 106 TOTAL_EXACT_MASS: 195.924947756
111 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL 107 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
108 SPECTRUM_ID: JP000010
109 NOMINAL_MASS: 195.924947756
112 PRECURSOR_MZ: 0.0 110 PRECURSOR_MZ: 0.0
113 PARENT_MASS: 195.92495 111 PARENT_MASS: 195.92495
114 NUM PEAKS: 66 112 NUM PEAKS: 66
115 53.0 14.63 113 53.0 14.63
116 55.0 2.49 114 55.0 2.49