ACCESSION: MSBNK-UFZ-UA001201
RECORD_TITLE: Benzanthrone; 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 12

CH$NAME: Benzanthrone
CH$NAME: benzo[a]phenalen-7-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₀O
CH$EXACT_MASS: 230.0732
CH$SMILES: c1ccc2c(c1)c1cccc3c1c(ccc3)C2=O
CH$IUPAC: InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H
CH$LINK: CAS 82-05-3
CH$LINK: PUBCHEM CID:6697
CH$LINK: INCHIKEY HUKPVYBUJRAUAG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6442
CH$LINK: COMPTOX DTXSID8052566

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$FOCUSED_ION: BASE_PEAK 231.0804
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0804
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$SPLASH: splash10-0udi-0090000000-881a10430010f5b9dbe5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  202.0775 C16H10+ 1 202.0777 -1.1
  203.0853 C16H11+ 1 203.0855 -1.17
  213.0579 C16H7N+ 1 213.0573 2.72
  231.0804 C17H11O+ 1 231.0804 -0.01
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  202.0775 142080 422
  203.0853 335821.4 999
  213.0579 6492.7 19
  231.0804 141671.3 421
//