MassBank Record: EQ361855


 4-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n 
ACCESSION: EQ361855
RECORD_TITLE: 4-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3618

CH$NAME: 4-Toluenesulfonamide
CH$NAME: p-Toluenesulfonamide
CH$NAME: 4-methylbenzenesulfonimidic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H9NO2S
CH$EXACT_MASS: 171.03540
CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)N
CH$IUPAC: InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
CH$LINK: CAS 70-55-3
CH$LINK: CHEBI 34435
CH$LINK: KEGG C14412
CH$LINK: PUBCHEM 6269
CH$LINK: INCHIKEY LMYRWZFENFIFIT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6033

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 235.9258
MS$FOCUSED_ION: PRECURSOR_M/Z 170.0281
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-056r-9500000000-40d38d85d7a813c85cca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.13
  63.9624 O2S- 1 63.9624 0.02
  77.9655 NO2S- 1 77.9655 -0.29
  78.9733 HNO2S- 1 78.9733 -0.1
  79.9574 O3S- 1 79.9574 -0.04
  79.9812 H2NO2S- 1 79.9812 0.09
  80.9651 HO3S- 1 80.9652 -0.97
  93.9604 NO3S- 1 93.9604 -0.5
  104.0503 C7H6N- 1 104.0506 -2.43
  106.0662 C7H8N- 1 106.0662 -0.31
  107.0502 C7H7O- 1 107.0502 -0.08
  122.0611 C7H8NO- 1 122.0611 -0.14
  170.0281 C7H8NO2S- 1 170.0281 -0.14
  171.0124 C7H7O3S- 1 171.0121 1.29
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.9706 32917.9 351
  63.9624 15177.3 162
  77.9655 10317 110
  78.9733 51232.9 547
  79.9574 4446.3 47
  79.9812 65833.4 702
  80.9651 4316.1 46
  93.9604 31165 332
  104.0503 453.4 4
  106.0662 93566.3 999
  107.0502 7209.1 76
  122.0611 9816.1 104
  170.0281 10066.1 107
  171.0124 536.3 5
//