ACCESSION: MSBNK-Eawag-EQ361803
RECORD_TITLE: 4-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-014l-5900000000-2ea534958ea8fedab3c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.09
  55.0179 C3H3O+ 1 55.0178 0.34
  65.0386 C5H5+ 1 65.0386 0.21
  67.0542 C5H7+ 1 67.0542 0.05
  77.0385 C6H5+ 1 77.0386 -0.73
  91.0542 C7H7+ 1 91.0542 0.26
  94.0414 C6H6O+ 1 94.0413 0.89
  95.0492 C6H7O+ 1 95.0491 0.41
  108.057 C7H8O+ 1 108.057 0.59
  109.0649 C7H9O+ 1 109.0648 0.54
  119.0604 C7H7N2+ 1 119.0604 0.38
  155.0162 C7H7O2S+ 1 155.0161 0.41
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  51.0228 36470.3 1
  55.0179 282238.7 11
  65.0386 1709957.6 71
  67.0542 818760.4 34
  77.0385 80553.6 3
  91.0542 16407196 688
  94.0414 33142.1 1
  95.0492 317532.9 13
  108.057 68969.3 2
  109.0649 9050892 379
  119.0604 23797152 999
  155.0162 2377596.2 99
//