ACCESSION: MSBNK-Eawag-EQ361855
RECORD_TITLE: 4-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, 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 CID:6269
CH$LINK: INCHIKEY LMYRWZFENFIFIT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6033
CH$LINK: COMPTOX DTXSID8029105

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
//