ACCESSION: MSBNK-Eawag-EQ361805
RECORD_TITLE: 4-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 75; 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 3618

CH$NAME: 4-Toluenesulfonamide
CH$NAME: p-Toluenesulfonamide
CH$NAME: 4-methylbenzenesulfonimidic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₉NO₂S
CH$EXACT_MASS: 171.03540
CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)N
CH$IUPAC: InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
CH$LINK: CAS 70-55-3
CH$LINK: CHEBI 34435
CH$LINK: KEGG C14412
CH$LINK: PUBCHEM CID:6269
CH$LINK: INCHIKEY LMYRWZFENFIFIT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6033
CH$LINK: COMPTOX DTXSID8029105

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0006-9100000000-22144ceb6c2b3b42e51f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.2
  63.0229 C5H3+ 1 63.0229 -0.58
  65.0386 C5H5+ 1 65.0386 0.21
  67.0542 C5H7+ 1 67.0542 -0.25
  77.0385 C6H5+ 1 77.0386 -0.73
  89.0384 C7H5+ 1 89.0386 -2.21
  91.0542 C7H7+ 1 91.0542 0.04
  95.0493 C6H7O+ 1 95.0491 1.88
  109.0648 C7H9O+ 1 109.0648 0.35
  119.0604 C7H7N2+ 1 119.0604 0.55
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.0178 51201.8 1
  63.0229 138911.5 4
  65.0386 6922428.5 209
  67.0542 163371.1 4
  77.0385 33841.3 1
  89.0384 39712.8 1
  91.0542 33007136 999
  95.0493 58786.2 1
  109.0648 1937502.8 58
  119.0604 4171388.5 126
//