ACCESSION: MSBNK-UFZ-UA001701
RECORD_TITLE: 2-nitro-9-fluorenone; ESI-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: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$SPLASH: splash10-001i-0900000000-b39eff0ac84292ab5c7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.997 C9HO2+ 1 140.9971 -0.54
  167.0241 C10H3N2O+ 1 167.024 0.9
  168.057 C12H8O+ 1 168.057 -0.1
  180.057 C13H8O+ 1 180.057 0.24
  196.0477 C8H8N2O4+ 1 196.0479 -1.01
  196.0514 C13H8O2+ 1 196.0519 -2.71
  209.047 C13H7NO2+ 1 209.0471 -0.48
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  140.997 5484.5 26
  167.0241 4987 24
  168.057 20398.1 99
  180.057 205224 999
  196.0477 14115.9 68
  196.0514 9650.4 46
  209.047 16717 81
//