ACCESSION: MSBNK-Eawag-EQ360554
RECORD_TITLE: 2-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 3605

CH$NAME: 2-Toluenesulfonamide
CH$NAME: o-Toluenesulfonamide
CH$NAME: 2-methylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₉NO₂S
CH$EXACT_MASS: 171.03540
CH$SMILES: CC1=CC=CC=C1S(=O)(=O)N
CH$IUPAC: InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
CH$LINK: CAS 88-19-7
CH$LINK: PUBCHEM CID:6924
CH$LINK: INCHIKEY YCMLQMDWSXFTIF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6658
CH$LINK: COMPTOX DTXSID7021362

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$SPLASH: splash10-00b9-9500000000-fa1074a03f84496dbcff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.13
  63.9624 O2S- 1 63.9624 -0.14
  77.9655 NO2S- 1 77.9655 -0.04
  78.9734 HNO2S- 1 78.9733 0.15
  79.9812 H2NO2S- 1 79.9812 0.34
  80.9651 HO3S- 1 80.9652 -0.48
  93.9604 NO3S- 1 93.9604 -0.19
  106.0662 C7H8N- 1 106.0662 -0.22
  107.0502 C7H7O- 1 107.0502 0.01
  137.0066 C7H5OS- 1 137.0067 -0.14
  170.0282 C7H8NO2S- 1 170.0281 0.39
  171.0123 C7H7O3S- 1 171.0121 0.83
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.9706 26618.2 168
  63.9624 15554.9 98
  77.9655 20884.8 132
  78.9734 141559.7 895
  79.9812 117909.7 745
  80.9651 13572.6 85
  93.9604 90989.2 575
  106.0662 90270.5 570
  107.0502 13767.5 87
  137.0066 1486.3 9
  170.0282 157969.4 999
  171.0123 2711.9 17
//