ACCESSION: MSBNK-LCSB-LU120454
RECORD_TITLE: Bentazone; LC-ESI-QFT; MS2; CE: 60; 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 3868
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 67252910.78809
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$SPLASH: splash10-001i-0900000000-805e67a27ae1aa435a52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0348 C4H5O- 1 69.0346 3.11
  77.9656 NO2S- 1 77.9655 0.97
  79.9574 O3S- 1 79.9574 0.58
  80.9653 HO3S- 1 80.9652 1.11
  90.035 C6H4N- 2 90.0349 1.02
  92.0506 C6H6N- 1 92.0506 0.22
  105.0221 C6H3NO- 1 105.022 0.7
  105.0346 C7H5O- 1 105.0346 0.24
  115.0301 C7H3N2- 2 115.0302 -0.24
  116.038 C7H4N2- 2 116.038 0.26
  117.0458 C7H5N2- 2 117.0458 0.15
  121.0296 C7H5O2- 1 121.0295 0.55
  123.0452 C7H7O2- 1 123.0452 0.53
  130.0425 C9H6O- 2 130.0424 0.88
  131.0251 C7H3N2O- 1 131.0251 -0.11
  132.0329 C7H4N2O- 1 132.0329 0.26
  133.0407 C7H5N2O- 1 133.0407 -0.4
  145.0406 C8H5N2O- 1 145.0407 -1.08
  145.0657 C10H9O- 1 145.0659 -1.12
  147.0816 C10H11O- 1 147.0815 0.39
  149.0245 C8H5O3- 1 149.0244 0.53
  153.9967 C6H4NO2S- 1 153.9968 -0.53
  159.0563 C9H7N2O- 1 159.0564 -0.25
  167.9998 C6H4N2O2S- 1 167.9999 -0.58
  175.0877 C10H11N2O- 1 175.0877 0.03
  194.9869 C7H3N2O3S- 1 194.987 -0.28
  195.9949 C7H4N2O3S- 1 195.9948 0.2
  197.0026 C7H5N2O3S- 1 197.0026 -0.01
  239.0497 C10H11N2O3S- 1 239.0496 0.39
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  69.0348 19097 1
  77.9656 58377.5 3
  79.9574 511663.4 29
  80.9653 39218.1 2
  90.035 21649.3 1
  92.0506 20693 1
  105.0221 51288.2 2
  105.0346 512219.6 29
  115.0301 33553.2 1
  116.038 596187.9 33
  117.0458 1837067 104
  121.0296 429932.4 24
  123.0452 105844.7 6
  130.0425 57042 3
  131.0251 18497.7 1
  132.0329 17597346 999
  133.0407 7435058 422
  145.0406 50299.2 2
  145.0657 144258.3 8
  147.0816 304564.1 17
  149.0245 25035.3 1
  153.9967 76906.6 4
  159.0563 28360.8 1
  167.9998 87078.9 4
  175.0877 1989023.1 112
  194.9869 118293.2 6
  195.9949 1215781 69
  197.0026 4063452.8 230
  239.0497 907410.7 51
//