ACCESSION: UF027412
RECORD_TITLE: 7H-Benz[de]anthracen-7-one; APCI-ITFT; MS2; CE: 120; 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 120 (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: 14
PK$PEAK: m/z int. rel.int.
  151.0543 4710.8 1
  152.0621 17552.3 4
  176.0621 35750.8 8
  177.0699 11283.5 2
  200.0622 115381.6 27
  201.0699 182017.7 44
  202.0775 4126828.5 999
  203.081 27522.7 6
  203.0853 57940.9 14
  205.0645 35889.1 8
  219.0804 53988 13
  229.076 53717.5 13
  230.0726 12923.3 3
  231.0804 31760.1 7
