ACCESSION: MSBNK-Eawag-EA034013
RECORD_TITLE: N,N-Dimethyl-N'-p-tolylsulphamide; 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 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$EXACT_MASS: 214.0776
CH$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$LINK: PUBCHEM CID:738302
CH$LINK: INCHIKEY UDCDOJQOXWCCSD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 645289
CH$LINK: COMPTOX DTXSID00891450

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 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$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-056r-9500000000-2e98321b3c558c534614
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.07
  77.0386 C6H5+ 1 77.0386 0.43
  79.0542 C6H7+ 1 79.0542 0.3
  81.0334 C5H5O+ 1 81.0335 -0.88
  91.0545 C7H7+ 1 91.0542 2.45
  93.0572 C6H7N+ 1 93.0573 -1.19
  95.0491 C6H7O+ 1 95.0491 -0.33
  105.0447 C6H5N2+ 1 105.0447 -0.42
  106.0651 C7H8N+ 1 106.0651 -0.15
  107.0729 C7H9N+ 1 107.073 -0.47
  121.0757 C7H9N2+ 1 121.076 -2.52
  135.0916 C8H11N2+ 1 135.0917 -0.55
  136.0994 C8H12N2+ 1 136.0995 -0.88
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0385 13598.5 14
  77.0386 392889.1 407
  79.0542 962858.3 999
  81.0334 3244.8 3
  91.0545 2762.6 2
  93.0572 4417.3 4
  95.0491 41548.4 43
  105.0447 107905.2 111
  106.0651 745309.4 773
  107.0729 48943.1 50
  121.0757 4864.1 5
  135.0916 5912.6 6
  136.0994 6225.5 6
//