ACCESSION: MSBNK-UFZ-UA002201
RECORD_TITLE: 5,6-Chrysenequinone; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 22

CH$NAME: 5,6-Chrysenequinone
CH$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$LINK: CHEMSPIDER 15483
CH$LINK: COMPTOX DTXSID10174509

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment
AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME N/A min
AC$CHROMATOGRAPHY: SOLVENT A methanol
AC$CHROMATOGRAPHY: SOLVENT B N/A

MS$FOCUSED_ION: BASE_PEAK 259.0754
MS$FOCUSED_ION: PRECURSOR_M/Z 259.0754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3

PK$SPLASH: splash10-001i-0090000000-5511e575e846144e0b18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  231.0807 C17H11O+ 1 231.0804 1.16
  259.0761 C18H11O2+ 1 259.0754 2.72
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  231.0807 582501764 999
  259.0761 87241717.6 149
//