ACCESSION: UF027908
RECORD_TITLE: 2-Nitro-9-fluorenone; APCI-ITFT; MS2; CE: 60; 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 279
CH$NAME: 2-Nitro-9-fluorenone
CH$NAME: 2-nitro-9-fluorenone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H7NO3
CH$EXACT_MASS: 225.0426
CH$SMILES: c1ccc2c(c1)c1c(C2=O)cc(cc1)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C13H7NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7H
CH$LINK: CAS 3096-52-4
CH$LINK: PUBCHEM CID:18356
CH$LINK: INCHIKEY AJEAHBZZHSLIQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17335
AC$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 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.3 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 196.07439
MS$FOCUSED_ION: PRECURSOR_M/Z 226.04987
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  180.0571 10634.5 999
