ACCESSION: MSBNK-UFZ-WANA016005070APH
RECORD_TITLE: N-Butylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: N-Butylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅NO₂S
CH$EXACT_MASS: 213.08234972
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.655 min

MS$FOCUSED_ION: BASE_PEAK 204.1029
MS$FOCUSED_ION: PRECURSOR_M/Z 214.0896
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14267251
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-054o-3900000000-728a15c4383b8bcb9b23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0806 C4H10N+ 1 72.0808 -1.96
  77.0385 C6H5+ 1 77.0386 -1.13
  95.0492 C6H7O+ 1 95.0491 0.38
  102.0006 C3H4NOS+ 1 102.0008 -1.61
  141.0005 C6H5O2S+ 1 141.0005 0.51
  158.0271 C6H8NO2S+ 1 158.027 0.2
  214.0897 C10H16NO2S+ 1 214.0896 0.4
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  72.0806 23404.2 36
  77.0385 369858.7 579
  95.0492 44173 69
  102.0006 2294.2 3
  141.0005 638052.9 999
  158.0271 396626.1 620
  214.0897 88350.8 138
//