ACCESSION: MSBNK-Athens_Univ-AU229958
RECORD_TITLE: N-Butylbenzenesulfonamide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.28
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 7.718 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 212.076
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0751
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-03dj-0970000000-663035b14e08b0fa1453
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0433 C4H10NO2S- 2 136.0438 -3.48
  141.0014 C6H5O2S- 2 141.0016 -1.46
  146.1006 C10H12N- 1 146.0975 21.05
  148.1153 C10H14N- 1 148.1132 14.19
  156.0116 C6H6NO2S- 2 156.0125 -5.56
  212.075 C10H14NO2S- 1 212.0751 -0.48
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  136.0433 364 152
  141.0014 856 358
  146.1006 628 263
  148.1153 628 263
  156.0116 404 169
  212.075 2384 999
//