ACCESSION: MSBNK-Athens_Univ-AU231306
RECORD_TITLE: Bentazone; LC-ESI-QTOF; MS2; CE: Ramp 19.5-29.2 eV; R=35000; [M+H]+
DATE: 2019.05.29
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: 2,2-dioxo-3-propan-2-yl-1H-2lambda6,1,3-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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.5-29.2 eV
AC$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 5.470 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$FOCUSED_ION: BASE_PEAK 222.0431
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0641
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0900000000-23f9510491a8d138a403
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0612 H13NO3S+ 3 107.0611 1.55
  120.0442 C7H6NO+ 1 120.0444 -2
  125.0141 C2H7NO3S+ 3 125.0141 -0.41
  135.055 C7H7N2O+ 1 135.0553 -2.49
  136.0573 C6[13]CH7N2O+ 1 136.0592 -14.13
  138.0022 C6H4NOS+ 1 138.0008 10.22
  181.9914 C7H4NO3S+ 3 181.9906 3.92
  199.0168 C7H7N2O3S+ 2 199.0172 -1.79
  200.0208 C6[13]CH7N2O3S+ 1 200.0211 -1.41
  201.0136 C7H7N2O3[34]S+ 1 201.0135 0.52
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  107.0612 308 28
  120.0442 2072 189
  125.0141 368 33
  135.055 3872 353
  136.0573 376 34
  138.0022 408 37
  181.9914 1036 94
  199.0168 10944 999
  200.0208 916 83
  201.0136 576 52
//