ACCESSION: MSBNK-Athens_Univ-AU204201
RECORD_TITLE: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: BASE_PEAK 201.0684
MS$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$SPLASH: splash10-0udr-0790000000-360f57b1538b7f624e9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0798 C8H10N+ 1 120.0808 -8.18
  121.0875 C8H11N+ 1 121.0886 -9.3
  122.0824 C7H10N2+ 1 122.0838 -11.79
  135.0905 C8H11N2+ 1 135.0917 -8.91
  136.0987 C8H12N2+ 1 136.0995 -5.77
  137.1063 C8H13N2+ 1 137.1073 -7.28
  138.1097 C7[13]CH13N2+ 1 138.1102 -3.62
  151.1112 C8H13N3+ 1 151.1104 4.98
  156.0102 C6H6NO2S+ 1 156.0114 -7.55
  167.106 C8H13N3O+ 1 167.1053 3.95
  201.0685 C8H13N2O2S+ 1 201.0692 -3.66
  202.071 C7[13]CH13N2O2S+ 1 202.0719 -4.45
  203.0659 C8H13N2O2[34]S+ 1 203.0665 -2.95
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  120.0798 512 5
  121.0875 844 8
  122.0824 3016 31
  135.0905 912 9
  136.0987 736 7
  137.1063 79040 827
  138.1097 6068 64
  151.1112 560 5
  156.0102 696 7
  167.106 508 5
  201.0685 95452 999
  202.071 8304 87
  203.0659 3800 39
//