ACCESSION: MSBNK-KWR-KW106001
RECORD_TITLE: N-phenylbenzenesulphonamide; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV IT-MS
AC$MASS_SPECTROMETRY: RESOLUTION nominal
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$SPLASH: splash10-014i-0900000000-04d27bc9957f139c430c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0523 C2H11OS+ 1 83.0525 -2.2
  168.0531 C7H8N2O3+ 1 168.0529 0.93
  198.0581 C9H12NO2S+ 1 198.0583 -1.27
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  83.0523 3.9 1
  168.0531 2066.8 999
  198.0581 7.2 3
//