MassBank Record: UA002203



 5,6-Chrysenequinone; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA002203
RECORD_TITLE: 5,6-Chrysenequinone; APCI-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$LINK: CHEMSPIDER 15483
AC$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$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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-0090000000-3f24390d5ab14cd6e526 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 189.0701 C15H9+ 1 189.0699 0.97 202.0769 C16H10+ 1 202.0777 -4.17 203.0857 C16H11+ 1 203.0855 0.75 215.0857 C17H11+ 1 215.0855 0.76 217.0648 C16H9O+ 1 217.0648 0.09 231.0803 C17H11O+ 1 231.0804 -0.57 241.0647 C18H9O+ 1 241.0648 -0.21 242.0725 C18H10O+ 1 242.0726 -0.6 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 189.0701 28798.4 8 202.0769 7951.5 2 203.0857 69185.2 19 215.0857 3835.7 1 217.0648 51647.6 14 231.0803 3506822.5 999 241.0647 5888.7 1 242.0725 4222.5 1 //