MassBank Record: AU205402

Home Search Record Index Data Privacy Imprint


Flufenacet-ESA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU205402
RECORD_TITLE: Flufenacet-ESA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2054

CH$NAME: Flufenacet-ESA CH$NAME: 2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethanesulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H14FNO4S CH$EXACT_MASS: 275.0627571 CH$SMILES: CC(C)N(C(=O)CS(O)(=O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: CHEBI 83473 CH$LINK: PUBCHEM CID:16212225 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 17340103 CH$LINK: COMPTOX DTXSID60891451
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.4 min AC$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 150.1115 MS$FOCUSED_ION: PRECURSOR_M/Z 276.07 MS$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-0290000000-689e240014c437c6c322 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 112.0544 C3H12O2S+ 4 112.0553 -7.16 124.0547 C4H12O2S+ 4 124.0553 -4.67 135.0468 C5H11O2S+ 4 135.0474 -4.37 149.0216 C8H5O3+ 2 149.0233 -11.62 152.0503 C5H12O3S+ 6 152.0502 0.63 154.0655 C11H8N+ 7 154.0651 2.13 216.0122 C8H7FNO3S+ 3 216.0125 -1.61 234.0224 C11H8NO3S+ 3 234.0219 2.06 235.0253 C7[13]CH9FNO4S+ 1 235.0259 -2.55 236.0215 C8H9FNO4[34]S+ 1 236.0209 2.54 276.0675 C11H15FNO4S+ 1 276.07 -9.01 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 112.0544 516 84 124.0547 596 98 135.0468 412 67 149.0216 644 106 152.0503 420 69 154.0655 640 105 216.0122 2180 358 234.0224 6068 999 235.0253 724 119 236.0215 368 60 276.0675 368 60 //