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MassBank Record: MSBNK-Athens_Univ-AU231358

Bentazone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU231358
RECORD_TITLE: Bentazone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2313

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$EXACT_MASS: 240.0568632
CH$SMILES: CC(C)N1C(=O)C2=CC=CC=C2NS1(=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$LINK: CHEMSPIDER 2238
CH$LINK: COMPTOX DTXSID0023901

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.441 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 239.0498
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0496
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0019-0940000000-0c66f1af88e134996d75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0466 CH11NO3S- 3 117.0465 1.01
  132.0327 C7H4N2O- 1 132.0329 -1.42
  133.0401 C7H5N2O- 1 133.0407 -5.09
  134.0428 C6[13]CH5N2O- 1 134.0435 -5.35
  145.0657 C10H9O- 1 145.0659 -1.2
  146.0716 C5H10N2O3- 2 146.0697 13.09
  147.0816 C10H11O- 1 147.0815 0.09
  148.0855 C9[13]CH11O- 1 148.0843 7.92
  175.0867 C10H11N2O- 1 175.0877 -5.71
  176.0906 C9[13]CH11N2O- 1 176.0905 0.37
  194.9852 C7H3N2O3S- 1 194.987 -8.94
  195.9942 C7H4N2O3S- 2 195.9948 -2.91
  197.002 C7H5N2O3S- 2 197.0026 -3.29
  198.0044 C10H2N2O3- 1 198.0071 -13.72
  198.9971 C7H5N2O3[34]S- 1 198.9979 -4.06
  239.0494 C10H11N2O3S- 1 239.0496 -0.9
  240.0515 C9[13]CH11N2O3S- 1 240.0524 -3.65
  241.0456 C10H11N2O3[34]S- 1 241.0448 3
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  117.0466 744 13
  132.0327 31276 572
  133.0401 16344 298
  134.0428 1720 31
  145.0657 364 6
  146.0716 316 5
  147.0816 1664 30
  148.0855 312 5
  175.0867 26996 493
  176.0906 4228 77
  194.9852 352 6
  195.9942 4976 91
  197.002 25916 474
  198.0044 3644 66
  198.9971 1396 25
  239.0494 54620 999
  240.0515 7808 142
  241.0456 2232 40
//

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