ACCESSION: MSBNK-Eawag-EQ360507
RECORD_TITLE: 2-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-014l-9000000000-c6f244c6b003d48c74f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.03
  51.023 C4H3+ 1 51.0229 0.66
  53.0022 C3HO+ 1 53.0022 0.73
  53.9975 C2NO+ 1 53.9974 0.37
  62.015 C5H2+ 1 62.0151 -0.99
  63.0229 C5H3+ 1 63.0229 0.06
  65.0386 C5H5+ 1 65.0386 -0.25
  67.9892 C3O2+ 1 67.9893 -0.6
  89.0385 C7H5+ 1 89.0386 -0.52
  91.0542 C7H7+ 1 91.0542 0.04
  95.0491 C6H7O+ 1 95.0491 -0.43
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0151 75518.8 5
  51.023 70064.3 5
  53.0022 148844.7 10
  53.9975 47926 3
  62.015 59360 4
  63.0229 737878.1 54
  65.0386 13620664 999
  67.9892 34454.4 2
  89.0385 50931.5 3
  91.0542 7955880 583
  95.0491 17822.6 1
//