MassBank Record: UA001603



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

ACCESSION: 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$LINK: CHEMSPIDER 2103821
AC$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 //