ACCESSION: MSBNK-LCSB-LU120455
RECORD_TITLE: Bentazone; LC-ESI-QFT; MS2; CE: 75; 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 3882
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3878
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 71455706.16992
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$SPLASH: splash10-001i-0900000000-7422b81fc7001ee546ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0347 C4H5O- 1 69.0346 0.9
  77.0396 C6H5- 1 77.0397 -0.56
  77.9656 NO2S- 1 77.9655 0.58
  78.0348 C5H4N- 1 78.0349 -1.22
  79.9574 O3S- 1 79.9574 0.2
  80.9652 HO3S- 1 80.9652 0.27
  83.0615 C4H7N2- 1 83.0615 0.52
  90.0349 C6H4N- 2 90.0349 -0.17
  91.0189 C6H3O- 1 91.0189 -0.42
  92.0506 C6H6N- 1 92.0506 0.22
  93.0345 C6H5O- 1 93.0346 -0.42
  104.0381 C6H4N2- 2 104.038 1.15
  105.022 C6H3NO- 1 105.022 0.34
  105.0346 C7H5O- 1 105.0346 -0.13
  106.0298 C6H4NO- 1 106.0298 0.05
  114.0223 C7H2N2- 2 114.0223 -0.74
  115.0302 C7H3N2- 2 115.0302 -0.17
  116.038 C7H4N2- 2 116.038 0.13
  117.0458 C7H5N2- 2 117.0458 0.02
  121.0295 C7H5O2- 1 121.0295 -0.21
  123.0452 C7H7O2- 1 123.0452 0.72
  130.0425 C9H6O- 2 130.0424 0.88
  131.0252 C7H3N2O- 1 131.0251 0.71
  132.0329 C7H4N2O- 1 132.0329 -0.08
  133.0407 C7H5N2O- 1 133.0407 -0.52
  145.0407 C8H5N2O- 1 145.0407 -0.55
  145.0656 C10H9O- 1 145.0659 -1.85
  147.0818 C10H11O- 1 147.0815 1.53
  149.0245 C8H5O3- 1 149.0244 0.74
  153.9967 C6H4NO2S- 1 153.9968 -1.02
  159.0567 C9H7N2O- 1 159.0564 1.95
  168 C6H4N2O2S- 1 167.9999 0.33
  175.0876 C10H11N2O- 1 175.0877 -0.24
  194.9869 C7H3N2O3S- 1 194.987 -0.59
  195.9948 C7H4N2O3S- 1 195.9948 -0.19
  197.0026 C7H5N2O3S- 1 197.0026 -0.17
  239.0498 C10H11N2O3S- 1 239.0496 0.97
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  69.0347 19098.2 1
  77.0396 15504.3 1
  77.9656 99410.6 7
  78.0348 18122.2 1
  79.9574 926891.2 71
  80.9652 71631.6 5
  83.0615 24323.6 1
  90.0349 61031.7 4
  91.0189 20909.2 1
  92.0506 23043.1 1
  93.0345 18128.4 1
  104.0381 46587.2 3
  105.022 81476.4 6
  105.0346 648694.1 49
  106.0298 14493.1 1
  114.0223 28056.3 2
  115.0302 116496 8
  116.038 781281.4 60
  117.0458 2325593.8 179
  121.0295 628435.7 48
  123.0452 162189.9 12
  130.0425 31901.6 2
  131.0252 22685.3 1
  132.0329 12978959 999
  133.0407 4781296.5 368
  145.0407 111957.9 8
  145.0656 39208.1 3
  147.0818 41549.9 3
  149.0245 38777.9 2
  153.9967 48543.9 3
  159.0567 44380.5 3
  168 156409.8 12
  175.0876 214679.6 16
  194.9869 118316.2 9
  195.9948 450922.4 34
  197.0026 1114526.4 85
  239.0498 58940.2 4
//