ACCESSION: MSBNK-KWR-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
//