ACCESSION: MSBNK-Athens_Univ-AU325852
RECORD_TITLE: Bentazone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2016.02.28
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3258

CH$NAME: Bentazone
CH$NAME: bentazon
CH$NAME: 2,2-dioxo-3-propan-2-yl-1H-2$l^6,1,3-benzothiadiazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂N₂O₃S
CH$EXACT_MASS: 240.0568632
CH$SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
CH$LINK: CAS 25057-89-0
CH$LINK: CHEBI 3018
CH$LINK: KEGG C10965
CH$LINK: PUBCHEM CID:2328
CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2238
CH$LINK: COMPTOX DTXSID0023901

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 4.155 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 239.0506
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0496
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-000i-0980000000-d3c3624487b9e383dd41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.033 C7H4N2O- 2 132.0329 0.65
  133.0403 C7H5N2O- 1 133.0407 -3.33
  175.0874 C10H11N2O- 1 175.0877 -1.84
  197.0033 C7H5N2O3S- 2 197.0026 3.19
  239.0503 C10H11N2O3S- 1 239.0496 3.14
  240.0548 C9[13]CH11N2O3S- 1 240.0524 10.18
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  132.033 944 312
  133.0403 484 160
  175.0874 1264 418
  197.0033 924 305
  239.0503 3020 999
  240.0548 300 99
//