MassBank Record: EA025363



 Bentazone; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025363
RECORD_TITLE: Bentazone; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-001i-0900000000-a393e90ed04fa34ee185 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.9574 O3S- 1 79.9574 -0.04 105.0342 C7H5O- 1 105.0346 -3.7 117.0455 C7H5N2- 1 117.0458 -2.49 132.0328 C7H4N2O- 1 132.0329 -0.69 133.0405 C7H5N2O- 1 133.0407 -1.48 167.9998 C6H4N2O2S- 1 167.9999 -0.87 197.003 C7H5N2O3S- 1 197.0026 1.74 239.0499 C10H11N2O3S- 1 239.0496 1.23 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 79.9574 16688.6 33 105.0342 9684.7 19 117.0455 36689.9 73 132.0328 499638.6 999 133.0405 116646.3 233 167.9998 11100.1 22 197.003 12699.3 25 239.0499 6090 12 //