ACCESSION: MSBNK-Eawag-EQ360508
RECORD_TITLE: 2-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014i-9000000000-eab7ea33a5369355b8cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.77
  51.023 C4H3+ 1 51.0229 0.66
  53.0022 C3HO+ 1 53.0022 0.55
  53.0386 C4H5+ 1 53.0386 0.44
  53.9974 C2NO+ 1 53.9974 -0.19
  61.0073 C5H+ 1 61.0073 0.06
  62.0151 C5H2+ 1 62.0151 -0.19
  63.0229 C5H3+ 1 63.0229 0.21
  65.0386 C5H5+ 1 65.0386 -0.25
  67.9893 C3O2+ 1 67.9893 -0.3
  78.0087 C3N3+ 1 78.0087 -0.17
  89.0386 C7H5+ 1 89.0386 -0.19
  90.0465 C7H6+ 1 90.0464 0.98
  91.0542 C7H7+ 1 91.0542 0.26
  93.0573 C6H7N+ 1 93.0573 -0.01
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0151 214810.2 22
  51.023 290561.2 30
  53.0022 307292.5 31
  53.0386 17663.2 1
  53.9974 75300.5 7
  61.0073 26489.1 2
  62.0151 197251.6 20
  63.0229 1119868.5 116
  65.0386 9608484 999
  67.9893 57295.7 5
  78.0087 22684.3 2
  89.0386 74457.1 7
  90.0465 19999.1 2
  91.0542 1981039.5 205
  93.0573 20206 2
//