ACCESSION: MSBNK-UFZ-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$LINK: CHEMSPIDER 157435
CH$LINK: COMPTOX DTXSID90143571

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$SPLASH: splash10-001i-0090000000-bd75dc1981c408d49bcb
PK$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
//