MassBank Record: KW106003



 N-phenylbenzenesulphonamide; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW106003
RECORD_TITLE: N-phenylbenzenesulphonamide; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1060

CH$NAME: N-phenylbenzenesulphonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H11NO2S CH$EXACT_MASS: 233.0510 CH$SMILES: c1ccccc1S(=O)(=O)Nc2ccccc2 CH$IUPAC: InChI=1S/C12H11NO2S/c14-16(15,12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10,13H CH$LINK: CAS 1678-25-7 CH$LINK: PUBCHEM CID:74296 CH$LINK: INCHIKEY XAUGWFWQVYXATQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 66899 CH$LINK: COMPTOX DTXSID00168371
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 18.830 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 234.058 MS$FOCUSED_ION: PRECURSOR_M/Z 234.0583 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-0006-9310000000-d078446b66447c547bb1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0495 C6H6N+ 1 92.0495 0.67 93.0572 C6H7N+ 1 93.0573 -0.7 108.0443 C6H6NO+ 1 108.0444 -0.73 109.0521 C6H7NO+ 1 109.0522 -1.33 141 C6H5O2S+ 1 141.0005 -3.49 152.9634 C6HO3S+ 1 152.9641 -4.66 156.0113 C6H6NO2S+ 1 156.0114 -0.25 168.0807 C12H10N+ 1 168.0808 -0.43 169.084 C7H11N3O2+ 1 169.0846 -3.33 170.0918 C7H12N3O2+ 1 170.0924 -3.47 192.9736 C12HOS+ 1 192.9743 -3.26 234.058 C12H12NO2S+ 1 234.0583 -1.4 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 92.0495 941.8 5 93.0572 161779.7 999 108.0443 24409.8 150 109.0521 31239.7 192 141 242.8 1 152.9634 180.6 1 156.0113 2926.3 18 168.0807 242.2 1 169.084 6679.9 41 170.0918 1709.9 10 192.9736 209.6 1 234.058 22040.9 136 //

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