ACCESSION: MSBNK-UFZ-WANA036805070APH
RECORD_TITLE: N-Ethyl-o-toluenesulfonamide; 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$NAME: N-Ethyl-o-toluenesulfonamide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 8.436 min

MS$FOCUSED_ION: BASE_PEAK 200.0748
MS$FOCUSED_ION: PRECURSOR_M/Z 200.074
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2450169.25
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$SPLASH: splash10-0a4i-4910000000-8e47b4c92db5726b15e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.98
  91.0542 C7H7+ 1 91.0542 0.14
  108.0571 C7H8O+ 1 108.057 1.34
  109.0648 C7H9O+ 1 109.0648 0.5
  120.0574 C8H8O+ 1 120.057 3.97
  155.0162 C7H7O2S+ 1 155.0161 0.48
  172.0434 C7H10NO2S+ 1 172.0427 4.43
  200.0741 C9H14NO2S+ 1 200.074 0.57
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  65.0384 17951.6 8
  91.0542 1162770.5 529
  108.0571 15431.7 7
  109.0648 397470.4 181
  120.0574 18476.2 8
  155.0162 2191939.2 999
  172.0434 3778.1 1
  200.0741 393781.3 179
//