MassBank Record: AU205502

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Flufenacet-OXA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU205502
RECORD_TITLE: Flufenacet-OXA; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 5.3 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$FOCUSED_ION: BASE_PEAK 150.1116 MS$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$SPLASH: splash10-000i-0900000000-f9cb55f4a4b5064613d9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 138.0338 C10H4N+ 3 138.0338 -0.5 165.0539 C9H9O3+ 1 165.0546 -4.2 184.0384 C11H6NO2+ 2 184.0393 -4.67 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 138.0338 3280 999 165.0539 692 210 184.0384 360 109 //