MassBank Record: AU205403

Home Search Record Index Data Privacy Imprint


Flufenacet-ESA; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU205403
RECORD_TITLE: Flufenacet-ESA; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 5.5 min AC$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 150.1114 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: splash10-00kr-0940000000-6db8d3d5a255622bef4f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 112.0553 C3H12O2S+ 3 112.0553 0.55 124.0542 C4H12O2S+ 5 124.0553 -8.4 135.0465 C5H11O2S+ 5 135.0474 -6.7 149.0233 C8H5O3+ 3 149.0233 0.12 152.0493 C11H6N+ 6 152.0495 -1.38 216.0107 C11H6NO2S+ 3 216.0114 -3.21 234.0224 C11H8NO3S+ 3 234.0219 2.06 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 112.0553 420 313 124.0542 660 492 135.0465 1340 999 149.0233 636 474 152.0493 496 369 216.0107 1232 918 234.022 504 376 //