ACCESSION: MSBNK-UFZ-UA001603
RECORD_TITLE: 3-nitrobenzanthrone; APCI-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 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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 276.0655
MS$FOCUSED_ION: PRECURSOR_M/Z 276.0655
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$SPLASH: splash10-001j-0090000000-b187eca1505458171033
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  189.0694 C15H9+ 1 189.0699 -2.36
  201.0656 C11H9N2O2+ 1 201.0659 -1.26
  202.0735 C11H10N2O2+ 1 202.0737 -1.08
  202.078 C16H10+ 1 202.0777 1.53
  229.0658 C17H9O+ 1 229.0648 4.36
  231.0689 C16H9NO+ 1 231.0679 4.61
  259.0641 C17H9NO2+ 1 259.0628 4.9
  276.0668 C17H10NO3+ 1 276.0655 4.78
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  189.0694 4375.4 1
  201.0656 5521.3 2
  202.0735 2895 1
  202.078 3017.9 1
  229.0658 5982.4 2
  230.0738 2294158.009 999
  231.0689 5273.5 2
  246.0688 2261234.022 984
  259.0641 560718 244
  276.0668 3936.2 1
//