Mercurial > repos > recetox > matchms_filtering

comparison test-data/split/chunk-size/chunk_2.msp @ 15:6161895506ff 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 10:36:26 +0000
parents a177ac3c752c
children
comparison
equal deleted inserted replaced
14:da15e8ea3b28 15:6161895506ff
1 NAME: 2,4,5-TRICHLOROPHENOL
1 SYNONYM: 2,4,5-TRICHLOROPHENOL 2 SYNONYM: 2,4,5-TRICHLOROPHENOL
3 DB#: JP000009
2 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N 4 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
5 MW: 195.924947756
3 FORMULA: C6H3Cl3O 6 FORMULA: C6H3Cl3O
7 PRECURSORMZ: 0
8 ACCESSION: JP000009
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: Oc(c1)c(Cl)cc(Cl)c(Cl)1 12 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
8 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H 13 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
9 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl 14 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
15 EXACT_MASS: 195.92495
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: 1495210336033 21 LAST_AUTO-CURATION: 1495210336033
16 MOLECULAR_FORMULA: C6H3Cl3O 22 MOLECULAR_FORMULA: C6H3Cl3O
17 TOTAL_EXACT_MASS: 195.924947756 23 TOTAL_EXACT_MASS: 195.924947756
18 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
19 SPECTRUM_ID: JP000009
20 NOMINAL_MASS: 195.924947756
21 PRECURSOR_MZ: 0.0
22 PARENT_MASS: 195.92495
23 NUM PEAKS: 65 24 NUM PEAKS: 65
24 51.0 2.58 25 51.0 2.58
25 53.0 14.73 26 53.0 14.73
26 59.0 2.03 27 59.0 2.03
27 60.0 12.75 28 60.0 12.75
85 199.0 7.82 86 199.0 7.82
86 200.0 29.54 87 200.0 29.54
87 201.0 2.08 88 201.0 2.08
88 202.0 3.15 89 202.0 3.15
89 90
91 NAME: 2,4,6-TRICHLOROPHENOL
90 SYNONYM: 2,4,6-TRICHLOROPHENOL 92 SYNONYM: 2,4,6-TRICHLOROPHENOL
93 DB#: JP000010
91 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N 94 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
95 MW: 195.924947756
92 FORMULA: C6H3Cl3O 96 FORMULA: C6H3Cl3O
97 PRECURSORMZ: 0
98 ACCESSION: JP000010
93 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH 99 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
94 LICENSE: CC BY-NC-SA 100 LICENSE: CC BY-NC-SA
95 INSTRUMENT: VARIAN MAT-44 101 INSTRUMENT: VARIAN MAT-44
96 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 102 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
97 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H 103 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
98 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl 104 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl
105 EXACT_MASS: 195.92495
99 INSTRUMENT_TYPE: EI-B 106 INSTRUMENT_TYPE: EI-B
100 MS_LEVEL: MS1 107 MS_LEVEL: MS1
101 IONIZATION_ENERGY: 70 eV 108 IONIZATION_ENERGY: 70 eV
102 ION_TYPE: [M]+* 109 ION_TYPE: [M]+*
103 IONIZATION_MODE: positive 110 IONIZATION_MODE: positive
104 LAST_AUTO-CURATION: 1495210336053 111 LAST_AUTO-CURATION: 1495210336053
105 MOLECULAR_FORMULA: C6H3Cl3O 112 MOLECULAR_FORMULA: C6H3Cl3O
106 TOTAL_EXACT_MASS: 195.924947756 113 TOTAL_EXACT_MASS: 195.924947756
107 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
108 SPECTRUM_ID: JP000010
109 NOMINAL_MASS: 195.924947756
110 PRECURSOR_MZ: 0.0
111 PARENT_MASS: 195.92495
112 NUM PEAKS: 66 114 NUM PEAKS: 66
113 53.0 14.63 115 53.0 14.63
114 55.0 2.49 116 55.0 2.49
115 57.0 2.2 117 57.0 2.2
116 60.0 12.21 118 60.0 12.21