ACCESSION: MSBNK-Athens_Univ-AU231360
RECORD_TITLE: Bentazone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2313

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: CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O
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 605-43-6
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.474 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 239.0495
MS$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 2.10.0

PK$SPLASH: splash10-001i-0900000000-4fc6d5a6a21806d6c559
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0463 CH11NO3S- 3 117.0465 -1.49
  118.0443 C5H10OS- 3 118.0458 -12.56
  132.0325 C7H4N2O- 1 132.0329 -3.36
  133.0395 C7H5N2O- 1 133.0407 -9.47
  134.0423 C5H10O2S- 1 134.0407 11.68
  145.0398 C8H5N2O- 1 145.0407 -6.37
  168.009 C10H2NO2- 2 168.0091 -0.5
  194.9845 C7H3N2O3S- 1 194.987 -12.87
  195.9927 C10N2O3- 2 195.9914 6.52
  197.0026 C7H5N2O3S- 2 197.0026 -0.1
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  117.0463 744 68
  118.0443 320 29
  132.0325 10872 999
  133.0395 4952 455
  134.0423 776 71
  145.0398 496 45
  168.009 304 27
  194.9845 380 34
  195.9927 672 61
  197.0026 1504 138
//