ACCESSION: UF027810
RECORD_TITLE: 3-Nitro-7H-benz(de)anthracen-7-one; APCI-ITFT; MS2; CE: 90; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 278
CH$NAME: 3-Nitro-7H-benz(de)anthracen-7-one
CH$NAME: 3-nitro-7-benzo[b]phenalenone
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$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 276.06403
MS$FOCUSED_ION: PRECURSOR_M/Z 276.06552
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  176.0619 1466.8 1
  189.0698 109019.6 107
  190.0777 32636.4 32
  200.0623 3062.5 3
  201.0699 20697.4 20
  202.0776 1017627.2 999
  203.0728 2684.6 2
  204.0809 1818.6 1
  205.0646 3358.8 3
  217.0647 7521.3 7
  218.0725 27759.2 27
  229.0647 30597.1 30
  229.076 20479.5 20
  230.0725 113571.7 111
  233.0595 2404.3 2
  234.0673 5040.3 4
  245.0597 1900.9 1
  246.0674 6516.5 6
  262.0624 12812.2 12
