ACCESSION: MSBNK-LCSB-LU120452
RECORD_TITLE: Bentazone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1204
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3897
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3895
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 240.0569
CH$SMILES: CC(C)N1C(=O)C2=C(NS1(=O)=O)C=CC=C2
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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.674 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 239.0496
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0496
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 68977941.7666
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 2.99.2

PK$SPLASH: splash10-000i-0490000000-79dbeafb116ece1f8b8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0457 C7H5N2- 2 117.0458 -0.63
  132.0329 C7H4N2O- 1 132.0329 0.15
  133.0407 C7H5N2O- 1 133.0407 0.06
  145.0412 C8H5N2O- 1 145.0407 3.34
  147.0816 C10H11O- 1 147.0815 0.59
  175.0877 C10H11N2O- 1 175.0877 0.11
  195.9948 C7H4N2O3S- 1 195.9948 -0.11
  197.0026 C7H5N2O3S- 1 197.0026 0.06
  239.0496 C10H11N2O3S- 1 239.0496 -0.05
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  117.0457 62807.7 2
  132.0329 1956394.5 67
  133.0407 1003420.1 34
  145.0412 41050.6 1
  147.0816 164564.3 5
  175.0877 5265782 180
  195.9948 210876.3 7
  197.0026 4700418 161
  239.0496 29113480 999
//