ACCESSION: UF027814
RECORD_TITLE: 3-Nitro-7H-benz(de)anthracen-7-one; APCI-ITFT; MS2; CE: 180; 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 180 (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: 27
PK$PEAK: m/z int. rel.int.
  115.0542 3377.5 5
  126.0463 26944.9 44
  128.062 4955.5 8
  139.0542 10274.7 16
  150.0463 112803.8 184
  151.0542 45527.2 74
  152.062 63169.4 103
  163.0542 52461.4 85
  169.0648 33104.6 54
  174.0463 80399.7 131
  175.0542 29226.6 47
  176.062 46593.1 76
  177.0692 876.9 1
  179.0603 28245.6 46
  187.0542 60287.2 98
  188.062 18140.5 29
  189.0698 24905.1 40
  192.0571 2264.4 3
  193.0648 9347.2 15
  198.0464 24363 39
  199.0542 59971.7 98
  200.062 610876.8 999
  201.0698 27660.8 45
  202.0775 7884.6 12
  203.0603 16984.9 27
  205.0648 2985 4
  217.0647 15894.9 25
