ACCESSION: MSBNK-Athens_Univ-AU204202
RECORD_TITLE: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2042

CH$NAME: N,N-Dimethyl-N'-phenylsulfamide
CH$NAME: N-(Dimethylsulfamoyl)aniline
CH$NAME: (dimethylsulfamoylamino)benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₂N₂O₂S
CH$EXACT_MASS: 200.0619486
CH$SMILES: CN(C)S(=O)(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3
CH$LINK: CAS 4710-17-2
CH$LINK: CHEBI 83467
CH$LINK: PUBCHEM CID:78441
CH$LINK: INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 70809
CH$LINK: COMPTOX DTXSID60197041

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.1 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$FOCUSED_ION: BASE_PEAK 201.0688
MS$FOCUSED_ION: PRECURSOR_M/Z 201.0692
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0079-0900000000-13285580bbadfa548cb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0804 C8H10N+ 1 120.0808 -2.87
  121.0738 C7H9N2+ 1 121.076 -18.46
  121.088 C8H11N+ 1 121.0886 -4.6
  122.0827 C7H10N2+ 1 122.0838 -9.38
  123.0866 C2H11N4O2+ 2 123.0877 -8.72
  135.0906 C8H11N2+ 1 135.0917 -8.03
  136.0998 C8H12N2+ 1 136.0995 2.43
  137.1066 C8H13N2+ 1 137.1073 -5.12
  201.0684 C8H13N2O2S+ 1 201.0692 -4.06
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  120.0804 788 112
  121.0738 364 51
  121.088 1064 151
  122.0827 3320 474
  123.0866 388 55
  135.0906 636 90
  136.0998 880 125
  137.1066 6996 999
  201.0684 840 119
//