ACCESSION: MSBNK-UFZ-UA001605
RECORD_TITLE: 3-nitrobenzanthrone; 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 16

CH$NAME: 3-nitrobenzanthrone
CH$NAME: 3-nitrobenzo[b]phenalen-7-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₉NO₃
CH$EXACT_MASS: 275.0582
CH$SMILES: c1ccc2c(c1)c1c3c(c(cc1)[N+](=O)[O-])cccc3C2=O
CH$IUPAC: InChI=1S/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H
CH$LINK: CAS 17117-34-9
CH$LINK: PUBCHEM CID:2825690
CH$LINK: INCHIKEY QAJOWHGESRCVLY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2103821
CH$LINK: COMPTOX DTXSID60881271

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$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$FOCUSED_ION: BASE_PEAK 275.0588
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0588
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$SPLASH: splash10-0002-0090000000-7516225f1bd1a73e9730
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  244.0528 C17H8O2- 1 244.053 -0.93
  245.0605 C17H9O2- 1 245.0608 -1.2
  246.0559 C16H8NO2- 1 246.0561 -0.66
  247.0635 C16H9NO2- 1 247.0639 -1.45
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  244.0528 11136.5 1
  245.0605 8347665.3 999
  246.0559 16629.9 1
  247.0635 53671.8 6
//