ACCESSION: MSBNK-Athens_Univ-AU205501
RECORD_TITLE: Flufenacet-OXA; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2055

CH$NAME: Flufenacet-OXA
CH$NAME: Flufenacet OA
CH$NAME: 2-(4-fluoro-N-propan-2-ylanilino)-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂FNO₃
CH$EXACT_MASS: 225.0801215
CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1
CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
CH$LINK: CAS 201668-31-7
CH$LINK: CHEBI 83474
CH$LINK: PUBCHEM CID:16212222
CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17340100
CH$LINK: COMPTOX DTXSID2037552

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 150.1113
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-001i-0920000000-1aee95b20e4408cb3060
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.0339 C10H4N+ 2 138.0338 0.78
  165.0551 C9H9O3+ 1 165.0546 3.06
  180.0806 C10H11FNO+ 2 180.0819 -7.28
  184.0397 C11H6NO2+ 2 184.0393 1.97
  226.0859 C11H13FNO3+ 1 226.0874 -6.82
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  138.0339 1628 754
  165.0551 300 139
  180.0806 1864 863
  184.0397 2156 999
  226.0859 1452 672
//