comparison test-data/split/one-per-file/1NITROPYRENE.msp @ 10:1b09315a3f87 draft

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

9:715fe77be601

SYNONYM: 1-NITROPYRENE
DB#: JP000001
INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
MW: 247.063328528
FORMULA: C16H9NO2
ACCESSION: JP000001
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H

IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335755
MOLECULAR_FORMULA: C16H9NO2
TOTAL_EXACT_MASS: 247.063328528
COMPOUND_NAME: 1-NITROPYRENE
PRECURSOR_MZ: 0
PARENT_MASS: 247.06333
NUM PEAKS: 75
51.0        2.66
55.0        8.0
57.0        7.33

10:1b09315a3f87

SYNONYM: 1-NITROPYRENE
INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
FORMULA: C16H9NO2
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H

IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335755
MOLECULAR_FORMULA: C16H9NO2
TOTAL_EXACT_MASS: 247.063328528
COMPOUND_NAME: 1-NITROPYRENE
SPECTRUM_ID: JP000001
NOMINAL_MASS: 247.063328528
PRECURSOR_MZ: 0.0
PARENT_MASS: 247.06333
NUM PEAKS: 75
51.0        2.66
55.0        8.0
57.0        7.33