MassBank Record: EQ361853



 4-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ361853
RECORD_TITLE: 4-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, 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 6269 CH$LINK: INCHIKEY LMYRWZFENFIFIT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6033
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 NEGATIVE 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$FOCUSED_ION: BASE_PEAK 235.9258 MS$FOCUSED_ION: PRECURSOR_M/Z 170.0281 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$SPLASH: splash10-05fr-1900000000-ff32e92b147c3b22581e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.9706 NOS- 1 61.9706 -0.46 63.9624 O2S- 1 63.9624 -0.29 77.9654 NO2S- 1 77.9655 -1.06 78.9733 HNO2S- 1 78.9733 -0.48 79.9812 H2NO2S- 1 79.9812 -0.04 80.9651 HO3S- 1 80.9652 -0.6 93.9604 NO3S- 1 93.9604 -0.4 106.0662 C7H8N- 1 106.0662 -0.12 107.0502 C7H7O- 1 107.0502 -0.36 122.0613 C7H8NO- 1 122.0611 1.17 170.0282 C7H8NO2S- 1 170.0281 0.33 171.0123 C7H7O3S- 1 171.0121 0.94 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 61.9706 4110.7 17 63.9624 5401.6 22 77.9654 3365.3 14 78.9733 12356.4 52 79.9812 34854.4 148 80.9651 722.5 3 93.9604 8722.6 37 106.0662 195060.7 828 107.0502 4735.1 20 122.0613 1947.9 8 170.0282 235133.8 999 171.0123 5903.5 25 //