ACCESSION: MSBNK-Eawag-EA029614
RECORD_TITLE: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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$EXACT_MASS: 200.0619
CH$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$LINK: PUBCHEM CID:78441
CH$LINK: INCHIKEY QCDQDISRALTLNQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 70809
CH$LINK: COMPTOX DTXSID60197041

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000i-2900000000-f63bae8e30fa5b592408
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0389 C5H5+ 1 65.0386 4.82
  92.0165 C2H6NOS+ 1 92.0165 0.42
  92.0495 C6H6N+ 1 92.0495 0.59
  93.0574 C6H7N+ 1 93.0573 0.85
  94.0652 C6H8N+ 1 94.0651 0.9
  106.0652 C7H8N+ 1 106.0651 0.7
  108.0808 C7H10N+ 1 108.0808 0.59
  120.0807 C8H10N+ 1 120.0808 -0.63
  122.0839 C7H10N2+ 1 122.0838 0.25
  135.0918 C8H11N2+ 1 135.0917 1.3
  137.1075 C8H13N2+ 1 137.1073 0.99
  156.0114 C6H6NO2S+ 1 156.0114 0.41
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0389 11202.4 2
  92.0165 60466.1 10
  92.0495 122013.2 21
  93.0574 646772.1 115
  94.0652 955781.2 171
  106.0652 9164.1 1
  108.0808 41874 7
  120.0807 11509.4 2
  122.0839 74791.9 13
  135.0918 8177.4 1
  137.1075 5578223.2 999
  156.0114 238402.8 42
//