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MassBank Record: UA001703

2-nitro-9-fluorenone; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UA001703
RECORD_TITLE: 2-nitro-9-fluorenone; 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 17

CH$NAME: 2-nitro-9-fluorenone
CH$NAME: 2-nitrofluoren-9-one
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$LINK: CHEMSPIDER 17335
CH$LINK: COMPTOX DTXSID70184942

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$FOCUSED_ION: BASE_PEAK 226.0499
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0499
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$SPLASH: splash10-001i-0910000000-1311602eb339f850c3a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.0571 C12H8O+ 1 168.057 0.97
  179.0489 C13H7O+ 1 179.0491 -1.24
  180.0571 C13H8O+ 1 180.057 0.46
  194.0602 C13H8NO+ 1 194.06 0.67
  196.0519 C13H8O2+ 1 196.0519 0.25
  207.0553 C13H7N2O+ 1 207.0553 -0.04
  209.0471 C13H7NO2+ 1 209.0471 -0.14
  226.0499 C13H8NO3+ 1 226.0499 0.22
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  168.0571 168846.6 100
  179.0489 2830 1
  180.0571 1673882 999
  194.0602 1879.2 1
  196.0519 110427.5 65
  207.0553 36296.9 21
  209.0471 214965.8 128
  226.0499 2301.5 1
//

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