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MassBank Record: KW106004

N-phenylbenzenesulphonamide; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KW106004
RECORD_TITLE: N-phenylbenzenesulphonamide; LC-ESI-ITFT; MS2; CE: 65 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS
AC$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$SPLASH: splash10-0006-9400000000-bb256cd9b8d975239ec4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0495 C6H6N+ 1 92.0495 0.59
  93.0572 C6H7N+ 1 93.0573 -1.19
  108.0443 C6H6NO+ 1 108.0444 -1.22
  109.052 C6H7NO+ 1 109.0522 -1.82
  156.0112 C6H6NO2S+ 1 156.0114 -0.93
  168.0809 C12H10N+ 1 168.0808 0.84
  169.0839 C7H11N3O2+ 1 169.0846 -3.78
  170.0918 C7H12N3O2+ 1 170.0924 -3.38
  193.0306 C8H7N3OS+ 1 193.0304 1.06
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  92.0495 743.3 6
  93.0572 113002.8 999
  108.0443 18936.5 167
  109.052 22170.8 196
  156.0112 2184.6 19
  168.0809 421.8 3
  169.0839 5693.3 50
  170.0918 1390.6 12
  193.0306 255.7 2
//

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