ACCESSION: UF027602
RECORD_TITLE: Cyclopenta(def)phenanthrenone; APCI-ITFT; MS2; CE: 35; 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 276
CH$NAME: Cyclopenta(def)phenanthrenone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H8O
CH$EXACT_MASS: 204.0575
CH$SMILES: O=C4c2cccc1ccc3c(c12)c4ccc3
CH$IUPAC: InChI=1S/C15H8O/c16-15-11-5-1-3-9-7-8-10-4-2-6-12(15)14(10)13(9)11/h1-8H
CH$LINK: CAS 5737-13-3
CH$LINK: PUBCHEM CID:21963
CH$LINK: INCHIKEY IFCBMPOMNSORDG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20640
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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.5 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 205.06322
MS$FOCUSED_ION: PRECURSOR_M/Z 205.06479
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  176.0614 80680.6 3
  177.0698 26264600 999
  205.0647 15396921 585
