ACCESSION: MSBNK-Athens_Univ-AU247306
RECORD_TITLE: N-Ethyl-o-toluenesulfonamide; LC-ESI-QTOF; MS2; CE: Ramp 18.0-27.0 eV; R=35000; [M+H]+
DATE: 2019.04.08
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 2473

CH$NAME: N-Ethyl-o-toluenesulfonamide
CH$NAME: Benzenesulfonamide, N-ethyl-2-methyl-
CH$NAME: N-ethyl-2-methylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₃NO₂S
CH$EXACT_MASS: 199.0666997
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$LINK: CAS 8047-99-2
CH$LINK: PUBCHEM CID:14110
CH$LINK: INCHIKEY NATWUQFQFMZVMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13488
CH$LINK: COMPTOX DTXSID5052416

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.0-27.0 eV
AC$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 6.623 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$FOCUSED_ION: BASE_PEAK 203.0614
MS$FOCUSED_ION: PRECURSOR_M/Z 200.074
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$SPLASH: splash10-0a4i-0900000000-1ca0baf5e889fe0fe2c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
155.015 C7H7O2S+ 1 155.0161 -7.42
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
155.015 612 999
//