ACCESSION: MSBNK-Eawag-EA025356
RECORD_TITLE: Bentazone; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 253

CH$NAME: Bentazone
CH$NAME: 2,2-bis(oxidanylidene)-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: 240.0563
CH$SMILES: c12c(C(N(C(C)C)S(N1)(=O)=O)=O)cccc2
CH$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$LINK: CAS 25057-89-0
CH$LINK: KEGG C10965
CH$LINK: PUBCHEM CID:2328
CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2238
CH$LINK: COMPTOX DTXSID0023901

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 239.0497
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0496
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-001i-0900000000-13c7b97d133a1dbe3f77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9572 O3S- 1 79.9574 -1.54
  105.0342 C7H5O- 1 105.0346 -3.32
  117.0459 C7H5N2- 1 117.0458 0.5
  132.0329 C7H4N2O- 1 132.0329 -0.09
  133.0407 C7H5N2O- 1 133.0407 -0.35
  175.0878 C10H11N2O- 1 175.0877 0.71
  195.9948 C7H4N2O3S- 1 195.9948 0.15
  197.0029 C7H5N2O3S- 1 197.0026 1.39
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  79.9572 46056.5 20
  105.0342 70788.2 31
  117.0459 217274.3 96
  132.0329 2250380 999
  133.0407 837128.4 371
  175.0878 96752.5 42
  195.9948 134202.3 59
  197.0029 219332 97
//