ACCESSION: UF028301
RECORD_TITLE: Chrysene-1,4-dione; APCI-ITFT; MS2; CE: 25; 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 283
CH$NAME: Chrysene-1,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H10O2
CH$EXACT_MASS: 258.0681
CH$SMILES: O=C\4c3c(ccc2c1ccccc1ccc23)C(=O)/C=C/4
CH$IUPAC: InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H
CH$LINK: CAS 2304-83-8
CH$LINK: PUBCHEM CID:180933
CH$LINK: INCHIKEY UORKIKBNUWJNJF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 157435
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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 259.0737
MS$FOCUSED_ION: PRECURSOR_M/Z 259.07536
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  203.0855 1827.8 16
  215.0854 2515.2 22
  231.0803 110426.7 999
  259.0753 2876.4 26
