ACCESSION: MSBNK-Athens_Univ-AU229901
RECORD_TITLE: N-Butylbenzenesulfonamide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2299

CH$NAME: N-Butylbenzenesulfonamide
CH$NAME: N-butylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅NO₂S
CH$EXACT_MASS: 213.0823497
CH$SMILES: CCCCNS(=O)(=O)C1=CC=CC=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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.724 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 204.1019
MS$FOCUSED_ION: PRECURSOR_M/Z 214.0896
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0bt9-0930000000-cf4facc5e656cfbf1d0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.9996 C6H5O2S+ 2 141.0005 -6.31
  142.0031 C5[13]CH5O2S+ 1 142.0044 -9.34
  142.995 C6H5O2[34]S+ 1 142.9968 -12.46
  158.0262 C6H8NO2S+ 2 158.027 -5.4
  159.0297 C5[13]CH8NO2S+ 1 159.0309 -8.01
  160.0222 C6H8NO2[34]S+ 1 160.0234 -7.19
  214.0895 C10H16NO2S+ 1 214.0896 -0.69
  215.0921 C9[13]CH16NO2S+ 1 215.0935 -6.73
  216.0866 C10H16NO2[34]S+ 1 216.086 3.08
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  140.9996 25468 465
  142.0031 2304 42
  142.995 944 17
  158.0262 54656 999
  159.0297 3852 70
  160.0222 1948 35
  214.0895 31240 571
  215.0921 3940 72
  216.0866 1576 28
//