comparison test-data/split/one-per-file/246TRICHLOROPHENOL.msp @ 4:0cf68b536cd1 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e

3:9dfcee100f48

SYNONYM: 2,4,6-TRICHLOROPHENOL
DB#: JP000010
INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
MW: 195.924947756
FORMULA: C6H3Cl3O
ACCESSION: JP000010
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210336053
MOLECULAR_FORMULA: C6H3Cl3O
TOTAL_EXACT_MASS: 195.924947756
COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
PRECURSOR_MZ: 0
PARENT_MASS: 195.92495
NUM PEAKS: 66
53.0        14.63
55.0        2.49
57.0        2.2

4:0cf68b536cd1

SYNONYM: 2,4,6-TRICHLOROPHENOL
INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
FORMULA: C6H3Cl3O
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210336053
MOLECULAR_FORMULA: C6H3Cl3O
TOTAL_EXACT_MASS: 195.924947756
COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
SPECTRUM_ID: JP000010
NOMINAL_MASS: 195.924947756
PRECURSOR_MZ: 0.0
PARENT_MASS: 195.92495
NUM PEAKS: 66
53.0        14.63
55.0        2.49
57.0        2.2