ACCESSION: MSBNK-Eawag-EQ361854
RECORD_TITLE: 4-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a6r-5900000000-9a8941a2aba77d52f786
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.13
  63.9625 O2S- 1 63.9624 0.17
  77.9655 NO2S- 1 77.9655 -0.04
  78.9733 HNO2S- 1 78.9733 -0.1
  79.9812 H2NO2S- 1 79.9812 0.21
  80.9652 HO3S- 1 80.9652 0.14
  93.9604 NO3S- 1 93.9604 -0.4
  106.0662 C7H8N- 1 106.0662 -0.03
  107.0503 C7H7O- 1 107.0502 0.11
  122.0612 C7H8NO- 1 122.0611 0.59
  170.0282 C7H8NO2S- 1 170.0281 0.16
  171.012 C7H7O3S- 1 171.0121 -0.69
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.9706 13773.6 77
  63.9625 7944.3 44
  77.9655 7616.6 42
  78.9733 34251.9 192
  79.9812 62174.7 349
  80.9652 2632.6 14
  93.9604 23215.4 130
  106.0662 177589.2 999
  107.0503 8256.8 46
  122.0612 6433.2 36
  170.0282 58181.3 327
  171.012 2515.5 14
//