ACCESSION: MSBNK-Athens_Univ-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
//