ACCESSION: MSBNK-LCSB-LU120453
RECORD_TITLE: Bentazone; LC-ESI-QFT; MS2; CE: 45; 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 3872
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3871
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 66054465.76465
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$SPLASH: splash10-001r-0920000000-dc4fedf62d71d230c905
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0347 C4H5O- 1 69.0346 1.46
  77.9656 NO2S- 1 77.9655 1.07
  79.9573 O3S- 1 79.9574 -0.76
  105.0346 C7H5O- 1 105.0346 -0.2
  116.038 C7H4N2- 2 116.038 -0.27
  117.0459 C7H5N2- 2 117.0458 0.29
  121.0296 C7H5O2- 1 121.0295 0.8
  123.045 C7H7O2- 1 123.0452 -1.45
  130.0426 C9H6O- 2 130.0424 1.23
  132.0329 C7H4N2O- 1 132.0329 0.15
  133.0407 C7H5N2O- 1 133.0407 -0.17
  134.025 C7H4NO2- 1 134.0248 1.72
  145.0409 C8H5N2O- 1 145.0407 1.13
  145.066 C10H9O- 1 145.0659 0.57
  147.0816 C10H11O- 1 147.0815 0.39
  153.9971 C6H4NO2S- 1 153.9968 1.55
  159.0565 C9H7N2O- 1 159.0564 0.61
  175.0877 C10H11N2O- 1 175.0877 0.03
  194.987 C7H3N2O3S- 1 194.987 0.11
  195.9949 C7H4N2O3S- 1 195.9948 0.2
  197.0026 C7H5N2O3S- 1 197.0026 -0.01
  239.0496 C10H11N2O3S- 1 239.0496 0.14
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  69.0347 13755.7 1
  77.9656 49420.9 4
  79.9573 116156.1 11
  105.0346 93617.3 9
  116.038 72481.8 7
  117.0459 528844.1 52
  121.0296 66893.3 6
  123.045 13711 1
  130.0426 27824.9 2
  132.0329 10155437 999
  133.0407 4744239.5 466
  134.025 15108.7 1
  145.0409 35174.1 3
  145.066 125361.4 12
  147.0816 508547.8 50
  153.9971 21636.8 2
  159.0565 11042.6 1
  175.0877 6363819 626
  194.987 21333.1 2
  195.9949 954824.6 93
  197.0026 7401597.5 728
  239.0496 7862875.5 773
//