MassBank Record: SM838051



 Bentazone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 2238
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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 //