MassBank Record: UA002101



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

ACCESSION: UA002101
RECORD_TITLE: 1,4-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 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$INSTRUMENT_TYPE: ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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-bd75dc1981c408d49bcb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 189.0699 C15H9+ 1 189.0699 0.02 202.0771 C16H10+ 1 202.0777 -2.98 203.0855 C16H11+ 1 203.0855 -0.38 215.0364 C15H5NO+ 1 215.0366 -0.63 215.0856 C17H11+ 1 215.0855 0.43 217.0649 C16H9O+ 1 217.0648 0.45 227.0008 C15HNO2+ 1 227.0002 2.56 227.073 C17H9N+ 1 227.073 0.44 231.0806 C17H11O+ 1 231.0804 0.73 241.0649 C18H9O+ 1 241.0648 0.58 242.0726 C18H10O+ 1 242.0726 -0.07 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 189.0699 53063.8 6 202.0771 10518.1 1 203.0855 129235.1 17 215.0364 9143.7 1 215.0856 29768 3 217.0649 103481.6 13 227.0008 15307.6 2 227.073 9729.1 1 231.0806 7591389.7 999 241.0649 14584.6 1 242.0726 10695.6 1 //