ACCESSION: MSBNK-Eawag-EA034111
RECORD_TITLE: N,N-Dimethylsulfamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 341

CH$NAME: N,N-Dimethylsulfamide
CH$NAME: [methyl(sulfamoyl)amino]methane
CH$NAME: MAS
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂H₈N₂O₂S
CH$EXACT_MASS: 124.0306
CH$SMILES: S(=O)(=O)(N)N(C)C
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 125.0377
MS$FOCUSED_ION: PRECURSOR_M/Z 125.0379
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0a4i-0900000000-f0593ec8d3088941a961
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.98 H2NO2S+ 1 79.9801 -0.45
  108.0113 C2H6NO2S+ 1 108.0114 -0.33
  125.0378 C2H9N2O2S+ 1 125.0379 -1.4
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  79.98 18998.1 40
  108.0113 463139 999
  125.0378 52563.3 113
//