ACCESSION: MSBNK-KWR-KW100803
RECORD_TITLE: N-butylbenzenesulphonamide; 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 1008

CH$NAME: N-butylbenzenesulphonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅NO₂S
CH$EXACT_MASS: 213.0823
CH$SMILES: O=S(=O)(NCCCC)c(cccc1)c1
CH$IUPAC: InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
CH$LINK: CAS 3622-84-2
CH$LINK: CHEBI 44237
CH$LINK: PUBCHEM CID:19241
CH$LINK: INCHIKEY IPRJXAGUEGOFGG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18156
CH$LINK: COMPTOX DTXSID7027540

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 18.653 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 214.0891
MS$FOCUSED_ION: PRECURSOR_M/Z 214.0896
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$SPLASH: splash10-0a4l-0900000000-689eefcce1943cf4cd37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -2.31
  105.0444 C6H5N2+ 1 105.0447 -3.13
  141.0003 C6H5O2S+ 1 141.0005 -1.54
  158.0268 C6H8NO2S+ 1 158.027 -1.46
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  77.0384 953055.7 61
  105.0444 38815.1 2
  141.0003 10012227 644
  158.0268 15507947 999
//