ACCESSION: MSBNK-CASMI_2016-SM838051
RECORD_TITLE: Bentazone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8380

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$EXACT_MASS: 240.05686
CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.455 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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 loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000i-0690000000-7e96ff2d494ca450aca1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0334 C5H3N3- 1 105.0332 1.06
  132.0327 C7H4N2O- 1 132.0329 -1.66
  133.0405 C7H5N2O- 1 133.0407 -1.45
  145.0659 C10H9O- 1 145.0659 0.06
  147.0814 C10H11O- 1 147.0815 -0.7
  159.0567 C9H7N2O- 1 159.0564 1.83
  175.0876 C10H11N2O- 1 175.0877 -0.32
  195.9947 C7H4N2O3S- 1 195.9948 -0.64
  197.0026 C7H5N2O3S- 1 197.0026 -0.44
  239.0495 C10H11N2O3S- 1 239.0496 -0.34
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  105.0334 279371.1 3
  132.0327 16686484 237
  133.0405 8436308 120
  145.0659 154689.6 2
  147.0814 645167.8 9
  159.0567 101832.8 1
  175.0876 9191386 130
  195.9947 1479705.6 21
  197.0026 10602233 151
  239.0495 70102288 999
//