ACCESSION: MSBNK-Athens_Univ-AU277501
RECORD_TITLE: N,N-Dimethylsulfamide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 2775

CH$NAME: N,N-Dimethylsulfamide
CH$NAME: [methyl(sulfamoyl)amino]methane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂H₈N₂O₂S
CH$EXACT_MASS: 124.0306485
CH$SMILES: CN(C)S(N)(=O)=O
CH$IUPAC: InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)
CH$LINK: CAS 3984-14-3
CH$LINK: PUBCHEM CID:134472
CH$LINK: INCHIKEY QMHAHUAQAJVBIW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 118532
CH$LINK: COMPTOX DTXSID3074735

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 2.021 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$FOCUSED_ION: BASE_PEAK 125.0368
MS$FOCUSED_ION: PRECURSOR_M/Z 125.0379
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$SPLASH: splash10-004i-0900000000-a32a7aa1315740f699dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0116 C2H6NO2S+ 1 108.0114 2.2
  125.0368 C2H9N2O2S+ 1 125.0379 -9.24
  127.0324 C2H9N2O2[34]S+ 1 127.0343 -15
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  108.0116 356 40
  125.0368 8756 999
  127.0324 376 42
//