MassBank Record: EQ325956



 4-Chlorobenzenesulfonamide; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ325956
RECORD_TITLE: 4-Chlorobenzenesulfonamide; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Vogler BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3259

CH$NAME: 4-Chlorobenzenesulfonamide CH$NAME: 4-chlorobenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6ClNO2S CH$EXACT_MASS: 190.98078 CH$SMILES: C1=CC(=CC=C1S(=O)(=O)N)Cl CH$IUPAC: InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10) CH$LINK: CAS 98-64-6 CH$LINK: PUBCHEM CID:21513958 CH$LINK: INCHIKEY HHHDJHHNEURCNV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 60188
AC$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 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.9738 MS$FOCUSED_ION: PRECURSOR_M/Z 189.9735 MS$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 1.9.6
PK$SPLASH: splash10-01t9-9000000000-2057bc97f898df8da5e7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.9706 NOS- 1 61.9706 -0.29 63.9624 O2S- 1 63.9624 -0.29 77.9655 NO2S- 1 77.9655 -0.04 78.9733 HNO2S- 1 78.9733 0.03 79.9812 H2NO2S- 1 79.9812 -0.16 80.9651 HO3S- 1 80.9652 -0.6 91.0189 C6H3O- 1 91.0189 -0.75 93.9604 NO3S- 1 93.9604 -0.19 111.0007 C6H4Cl- 1 111.0007 0.26 126.0117 C6H5ClN- 1 126.0116 0.47 126.9958 C6H4ClO- 1 126.9956 1.53 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 61.9706 789386.3 999 63.9624 460793 583 77.9655 485151.5 613 78.9733 495925.2 627 79.9812 494481.6 625 80.9651 9843.9 12 91.0189 2746.6 3 93.9604 79006.6 99 111.0007 2324.5 2 126.0117 19170.1 24 126.9958 14198.7 17 //