ACCESSION: MSBNK-Eawag-EA029613
RECORD_TITLE: N,N-Dimethyl-N'-phenylsulfamide; LC-ESI-ITFT; MS2; CE: 90%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00kf-9000000000-52c6468addc700e30f39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0307 C5H4+ 1 64.0308 -0.02
  65.0386 C5H5+ 1 65.0386 0.51
  66.0464 C5H6+ 1 66.0464 -0.48
  77.0386 C6H5+ 1 77.0386 0.56
  79.0542 C6H7+ 1 79.0542 -0.08
  92.0495 C6H6N+ 1 92.0495 0.59
  93.0573 C6H7N+ 1 93.0573 0.42
  94.0651 C6H8N+ 1 94.0651 0.05
  107.0604 C6H7N2+ 1 107.0604 0.61
  108.0809 C7H10N+ 1 108.0808 1.06
  120.0807 C8H10N+ 1 120.0808 -0.38
  121.076 C7H9N2+ 1 121.076 -0.53
  121.0887 C8H11N+ 1 121.0886 0.41
  122.0839 C7H10N2+ 1 122.0838 0.08
  135.0916 C8H11N2+ 1 135.0917 -0.18
  136.0996 C8H12N2+ 1 136.0995 0.52
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  64.0307 4492.7 2
  65.0386 1677116.1 803
  66.0464 9746 4
  77.0386 20740 9
  79.0542 5857.3 2
  92.0495 2085861.1 999
  93.0573 733545.6 351
  94.0651 67391.6 32
  107.0604 10466.5 5
  108.0809 9669.7 4
  120.0807 26762.1 12
  121.076 19728.8 9
  121.0887 7020.7 3
  122.0839 26029.1 12
  135.0916 11123.1 5
  136.0996 5439.6 2
//