ACCESSION: MSBNK-Eawag-EQ360556
RECORD_TITLE: 2-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-01t9-9000000000-bb10b9fb4676b4f3da19
PK$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 -0.29
  78.9733 HNO2S- 1 78.9733 -0.1
  79.9574 O3S- 1 79.9574 0.21
  79.9812 H2NO2S- 1 79.9812 -0.04
  80.9651 HO3S- 1 80.9652 -0.97
  93.9604 NO3S- 1 93.9604 -0.4
  106.0661 C7H8N- 1 106.0662 -0.69
  107.0502 C7H7O- 1 107.0502 -0.27
  109.0116 C6H5S- 1 109.0117 -1.51
  137.0068 C7H5OS- 1 137.0067 1.1
  170.0282 C7H8NO2S- 1 170.0281 0.22
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  61.9706 99965.4 529
  63.9624 68899.9 364
  77.9655 31799 168
  78.9733 188597.5 999
  79.9574 5578.7 29
  79.9812 73284.6 388
  80.9651 15821.2 83
  93.9604 116738.2 618
  106.0661 6854.9 36
  107.0502 9113.1 48
  109.0116 394.8 2
  137.0068 436.4 2
  170.0282 3403.5 18
//