MassBank Record: EA025303



 Bentazone; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025303
RECORD_TITLE: Bentazone; LC-ESI-ITFT; MS2; CE: 30%; 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$LINK: CHEMSPIDER 2238
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 162.9912 MS$FOCUSED_ION: PRECURSOR_M/Z 241.0641 MS$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$SPLASH: splash10-0002-0900000000-114eee8ce09dd8ebc254 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 120.0448 C7H6NO+ 1 120.0444 3.41 135.0549 C7H7N2O+ 1 135.0553 -2.96 199.0171 C7H7N2O3S+ 1 199.0172 -0.35 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 120.0448 3413.4 34 135.0549 5076.1 50 199.0171 99584.8 999 //