MassBank Record: EA034007

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N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EA034007
RECORD_TITLE: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 340

CH$NAME: N,N-Dimethyl-N'-p-tolylsulphamide
CH$NAME: 1-(dimethylsulfamoylamino)-4-methyl-benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H14N2O2S
CH$EXACT_MASS: 214.077599999999989677235134877264499664306640625
CH$SMILES: O=S(=O)(Nc1ccc(C)cc1)N(C)C
CH$IUPAC: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
CH$LINK: CAS 66840-71-9
CH$LINK: CHEMSPIDER 645289
CH$LINK: COMPTOX DTXSID00891450
CH$LINK: INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:738302

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 237.0675
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0849
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-056r-9500000000-169fecb76bf816469252
PK$ANNOTATION: 53.0385 C4H5+ 1 53.0386 -0.88
  77.0387 C6H5+ 1 77.0386 0.95
  79.0543 C6H7+ 1 79.0542 0.8
  81.0332 C5H5O+ 1 81.0335 -4.09
  93.0575 C6H7N+ 1 93.0573 2.57
  95.0491 C6H7O+ 1 95.0491 -0.01
  105.0447 C6H5N2+ 1 105.0447 0.05
  106.0652 C7H8N+ 1 106.0651 0.42
  107.073 C7H9N+ 1 107.073 0.37
  121.0758 C7H9N2+ 1 121.076 -2.1
  135.0921 C8H11N2+ 1 135.0917 3
  136.0991 C8H12N2+ 1 136.0995 -2.94
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0385 30140.9 23
  77.0387 555051.3 433
  79.0543 1279747.8 999
  81.0332 5657 4
  93.0575 4517.8 3
  95.0491 57821.5 45
  105.0447 141006.6 110
  106.0652 1029316.1 803
  107.073 69757 54
  121.0758 5598.2 4
  135.0921 5922.2 4
  136.0991 6554.1 5
//