ACCESSION: UF028413
RECORD_TITLE: 5,6-Chrysenedione; APCI-ITFT; MS2; CE: 150; 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 284
CH$NAME: 5,6-Chrysenedione
CH$NAME: chrysene-5,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H10O2
CH$EXACT_MASS: 258.0681
CH$SMILES: O=C3c4c(c2c(c1ccccc1cc2)C3=O)cccc4
CH$IUPAC: InChI=1S/C18H10O2/c19-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)18(17)20/h1-10H
CH$LINK: CAS "2051-10-7"
CH$LINK: PUBCHEM CID:16317
CH$LINK: INCHIKEY HZGMNNQOPOLCIG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15483
AC$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 150 (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 231.07898
MS$FOCUSED_ION: PRECURSOR_M/Z 259.07536
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  152.062 4770.3 109
  176.0621 4896.2 112
  189.07 2069.5 47
  200.0621 18187.5 418
  201.0699 18849.5 433
  202.0777 43409.2 999
  213.0699 5396 124
  215.0855 11246.7 258
  226.0778 2452.3 56
