ACCESSION: UF027407
RECORD_TITLE: 7H-Benz[de]anthracen-7-one; APCI-ITFT; MS2; CE: 45; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 274
CH$NAME: 7H-Benz[de]anthracen-7-one
CH$NAME: 7-benzo[a]phenalenone
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$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 231.07872
MS$FOCUSED_ION: PRECURSOR_M/Z 231.08044
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  231.0802 6046908.5 999
