MassBank Record: UA001201



 Benzanthrone; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA001201
RECORD_TITLE: Benzanthrone; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 12

CH$NAME: Benzanthrone CH$NAME: benzo[a]phenalen-7-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H10O CH$EXACT_MASS: 230.0732 CH$SMILES: c1ccc2c(c1)c1cccc3c1c(ccc3)C2=O CH$IUPAC: InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H CH$LINK: CAS 82-05-3 CH$LINK: PUBCHEM CID:6697 CH$LINK: INCHIKEY HUKPVYBUJRAUAG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6442
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME N/A AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME N/A min AC$CHROMATOGRAPHY: SOLVENT A methanol AC$CHROMATOGRAPHY: SOLVENT B N/A
MS$FOCUSED_ION: BASE_PEAK 231.0804 MS$FOCUSED_ION: PRECURSOR_M/Z 231.0804 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3
PK$SPLASH: splash10-0udi-0090000000-881a10430010f5b9dbe5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 202.0775 C16H10+ 1 202.0777 -1.1 203.0853 C16H11+ 1 203.0855 -1.17 213.0579 C16H7N+ 1 213.0573 2.72 231.0804 C17H11O+ 1 231.0804 -0.01 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 202.0775 142080 422 203.0853 335821.4 999 213.0579 6492.7 19 231.0804 141671.3 421 //