MassBank Record: EA029602

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N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+

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

ACCESSION: EA029602
RECORD_TITLE: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE: 15%; 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 296

CH$NAME: N,N-Dimethyl-N'-phenylsulfamide
CH$NAME: DMSA
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H12N2O2S
CH$EXACT_MASS: 200.061900000000008503775461576879024505615234375
CH$SMILES: S(Nc1ccccc1)(N(C)C)(=O)=O
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$LINK: CHEMSPIDER 70809
CH$LINK: COMPTOX DTXSID60197041
CH$LINK: INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:78441

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 223.0517
MS$FOCUSED_ION: PRECURSOR_M/Z 201.0692
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$SPLASH: splash10-0udr-3590000000-e5f1064691e59df9049f
PK$ANNOTATION: 65.0387 C5H5+ 1 65.0386 1.44
  92.0163 C2H6NOS+ 1 92.0165 -2.08
  92.0495 C6H6N+ 1 92.0495 -0.06
  93.0573 C6H7N+ 1 93.0573 0.21
  94.0651 C6H8N+ 1 94.0651 0.15
  108.011 C2H6NO2S+ 1 108.0114 -3.11
  108.0809 C7H10N+ 1 108.0808 0.96
  122.084 C7H10N2+ 1 122.0838 1.48
  137.1074 C8H13N2+ 1 137.1073 0.26
  156.0111 C6H6NO2S+ 1 156.0114 -1.7
  201.0694 C8H13N2O2S+ 1 201.0692 0.67
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0387 76914.6 11
  92.0163 67069.7 9
  92.0495 832670.6 119
  93.0573 1309936.2 188
  94.0651 686168 98
  108.011 28582.6 4
  108.0809 43155.5 6
  122.084 61820.3 8
  137.1074 4274614.5 615
  156.0111 85865.9 12
  201.0694 6940297.7 999
//