MassBank Record: EA034053

Home Search Record Index Data Privacy Imprint

N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]-

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

ACCESSION: EA034053
RECORD_TITLE: N,N-Dimethyl-N'-p-tolylsulphamide; LC-ESI-ITFT; MS2; CE: 30%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 174.9565
MS$FOCUSED_ION: PRECURSOR_M/Z 213.0703
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$SPLASH: splash10-03di-0090000000-0a1c108c349b3cf4c548
PK$ANNOTATION: 213.0708 C9H13N2O2S- 1 213.0703 2.15
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  213.0708 14163 999
//