ACCESSION: MSBNK-Athens_Univ-AU231359
RECORD_TITLE: Bentazone; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.450 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 239.0498
MS$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$SPLASH: splash10-001i-0900000000-27f2c2f30c370ce77344
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0456 C7H5N2- 3 117.0458 -1.57
  118.0496 C4H8NO3- 1 118.051 -11.67
  132.0331 C7H4N2O- 2 132.0329 1.48
  133.0399 C7H5N2O- 1 133.0407 -6.03
  134.0439 C6[13]CH5N2O- 1 134.0435 2.49
  145.0387 C8H5N2O- 1 145.0407 -13.92
  145.0661 C10H9O- 1 145.0659 1.54
  147.0815 C10H11O- 1 147.0815 -0.57
  153.9965 C6H4NO2S- 2 153.9968 -2.04
  159.0584 C6H11N2OS- 2 159.0598 -8.64
  168.0007 C6H4N2O2S- 2 167.9999 4.88
  175.0867 C10H11N2O- 1 175.0877 -5.7
  194.9871 C7H3N2O3S- 1 194.987 0.83
  195.9941 C7H4N2O3S- 2 195.9948 -3.7
  197.0014 C7H5N2O3S- 2 197.0026 -6.35
  198.0039 C6[13]CH5N2O3S- 1 198.0054 -7.99
  198.9998 C7H5N2O3[34]S- 1 198.9979 9.84
  239.0496 C10H11N2O3S- 1 239.0496 0.1
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  117.0456 2292 64
  118.0496 472 13
  132.0331 35740 999
  133.0399 16364 457
  134.0439 1296 36
  145.0387 448 12
  145.0661 348 9
  147.0815 692 19
  153.9965 336 9
  159.0584 304 8
  168.0007 604 16
  175.0867 4676 130
  194.9871 400 11
  195.9941 3844 107
  197.0014 11640 325
  198.0039 1436 40
  198.9998 668 18
  239.0496 2564 71
//