MassBank Record: UA002105



 1,4-Chrysenequinone; APCI-ITFT; MS2; CE: 35%; R=30000; [M]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA002105
RECORD_TITLE: 1,4-Chrysenequinone; APCI-ITFT; MS2; CE: 35%; R=30000; [M]-
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 21

CH$NAME: 1,4-Chrysenequinone CH$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 NEGATIVE 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 258.0686 MS$FOCUSED_ION: PRECURSOR_M/Z 258.0686 MS$FOCUSED_ION: PRECURSOR_TYPE [M]- 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: splash10-0a59-4090000000-13ea82fee07ef8ddf718 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 80.0504 C5H6N- 1 80.0506 -2.16 258.0682 C18H10O2- 1 258.0686 -1.85 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 80.0504 2442.1 513 258.0682 4755.6 999 //