MassBank Record: EQ325955



 4-Chlorobenzenesulfonamide; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ325955
RECORD_TITLE: 4-Chlorobenzenesulfonamide; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-004i-9000000000-279f8e0ec6402653dfd1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.9706 NOS- 1 61.9706 -0.13 63.9624 O2S- 1 63.9624 -0.14 77.9655 NO2S- 1 77.9655 0.09 78.9734 HNO2S- 1 78.9733 0.15 79.9812 H2NO2S- 1 79.9812 -0.16 80.9652 HO3S- 1 80.9652 0.51 91.019 C6H3O- 1 91.0189 0.57 93.9604 NO3S- 1 93.9604 -0.19 111.0009 C6H4Cl- 1 111.0007 1.7 126.0116 C6H5ClN- 1 126.0116 0.08 126.9957 C6H4ClO- 1 126.9956 0.74 189.9737 C6H5ClNO2S- 1 189.9735 1.15 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 61.9706 499573.1 825 63.9624 227581.7 376 77.9655 415031.3 686 78.9734 418523 691 79.9812 604239.5 999 80.9652 8183.3 13 91.019 2532.5 4 93.9604 53674.1 88 111.0009 2006.2 3 126.0116 115596.2 191 126.9957 31442.1 51 189.9737 6497.1 10 //