ACCESSION: MSBNK-Eawag-EQ361802
RECORD_TITLE: 4-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0aor-1900000000-13c284290c86367c6fc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -2.03
  51.0228 C4H3+ 1 51.0229 -2.48
  55.0179 C3H3O+ 1 55.0178 0.34
  55.0542 C4H7+ 1 55.0542 0.06
  65.0386 C5H5+ 1 65.0386 -0.1
  67.0542 C5H7+ 1 67.0542 0.05
  77.0386 C6H5+ 1 77.0386 0.04
  91.0542 C7H7+ 1 91.0542 0.04
  95.0491 C6H7O+ 1 95.0491 0.09
  105.0447 C6H5N2+ 1 105.0447 -0.33
  108.057 C7H8O+ 1 108.057 0.13
  109.0648 C7H9O+ 1 109.0648 0.35
  119.0604 C7H7N2+ 1 119.0604 0.3
  155.0161 C7H7O2S+ 1 155.0161 0.02
  172.0425 C7H10NO2S+ 1 172.0427 -1.08
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.015 37654.4 1
  51.0228 30526.5 1
  55.0179 287793.3 12
  55.0542 53406.9 2
  65.0386 1172450.6 49
  67.0542 714452.2 30
  77.0386 81950.4 3
  91.0542 5437890 230
  95.0491 321921.9 13
  105.0447 45753.9 1
  108.057 65630.3 2
  109.0648 8125715.5 344
  119.0604 23548938 999
  155.0161 20585320 873
  172.0425 93873.3 3
//