MassBank Record: UA001605



 3-nitrobenzanthrone; APCI-ITFT; MS2; CE: 35%; R=30000; [M]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 2103821
AC$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 //