ACCESSION: MSBNK-Eawag-EQ360502
RECORD_TITLE: 2-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 189.0689
MS$FOCUSED_ION: PRECURSOR_M/Z 172.0427
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$SPLASH: splash10-0a4l-3900000000-df4bc91b6aa709e13264
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.72
  53.0386 C4H5+ 1 53.0386 -0.31
  55.0178 C3H3O+ 1 55.0178 -0.2
  65.0386 C5H5+ 1 65.0386 -0.41
  67.0542 C5H7+ 1 67.0542 -0.1
  77.0385 C6H5+ 1 77.0386 -0.6
  78.0464 C6H6+ 1 78.0464 -0.41
  91.0542 C7H7+ 1 91.0542 -0.07
  93.0698 C7H9+ 1 93.0699 -0.93
  95.0492 C6H7O+ 1 95.0491 0.51
  105.0446 C6H5N2+ 1 105.0447 -0.81
  106.0413 C7H6O+ 1 106.0413 0.22
  107.0491 C7H7O+ 1 107.0491 -0.01
  108.0569 C7H8O+ 1 108.057 -0.24
  109.0648 C7H9O+ 1 109.0648 0.08
  119.0604 C7H7N2+ 1 119.0604 0.13
  124.0519 C7H8O2+ 1 124.0519 0.4
  155.0161 C7H7O2S+ 1 155.0161 -0.04
  172.0425 C7H10NO2S+ 1 172.0427 -1.2
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0229 28114.3 2
  53.0386 23041.1 2
  55.0178 67872.8 6
  65.0386 359156.8 35
  67.0542 278542.6 27
  77.0385 68186.8 6
  78.0464 54532 5
  91.0542 10092344 999
  93.0698 19626.9 1
  95.0492 110726.6 10
  105.0446 25091.4 2
  106.0413 1635037.5 161
  107.0491 1350164.6 133
  108.0569 62412.3 6
  109.0648 8157999.5 807
  119.0604 8380899 829
  124.0519 358807.8 35
  155.0161 5933687.5 587
  172.0425 83921.9 8
//