ACCESSION: MSBNK-UFZ-WANA036811C9CFPH
RECORD_TITLE: N-Ethyl-o-toluenesulfonamide; LC-ESI-ITFT; MS2; CE: 40%; 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$NAME: N-Ethyl-o-toluenesulfonamide
CH$NAME: N-ethyl-2-methylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₃NO₂S
CH$EXACT_MASS: 199.066699656
CH$SMILES: CCNS(=O)(=O)C1=CC=CC=C1C
CH$IUPAC: InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3
CH$LINK: CAS 1077-56-1
CH$LINK: PUBCHEM CID:14110
CH$LINK: INCHIKEY NATWUQFQFMZVMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13488
CH$LINK: COMPTOX DTXSID5052416

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215
AC$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 8.447 min

MS$FOCUSED_ION: BASE_PEAK 200.0749
MS$FOCUSED_ION: PRECURSOR_M/Z 200.074
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7091419
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$SPLASH: splash10-0a4l-8900000000-bb19944b016217a21ea8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.22
  91.0543 C7H7+ 1 91.0542 0.45
  108.057 C7H8O+ 1 108.057 0.15
  109.0649 C7H9O+ 1 109.0648 0.56
  120.0573 C8H8O+ 1 120.057 2.41
  140.9999 C6H5O2S+ 1 141.0005 -3.79
  155.0162 C7H7O2S+ 1 155.0161 0.52
  200.0741 C9H14NO2S+ 1 200.074 0.47
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  65.0384 13986.5 14
  91.0543 970452.2 999
  108.057 14049.7 14
  109.0649 328189.8 337
  120.0573 15287.4 15
  140.9999 1967.3 2
  155.0162 728041.8 749
  200.0741 22165.9 22
//