MassBank Record: EQ361855



 4-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ361855
RECORD_TITLE: 4-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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$FOCUSED_ION: BASE_PEAK 235.9258 MS$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$SPLASH: splash10-056r-9500000000-40d38d85d7a813c85cca PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.9706 NOS- 1 61.9706 -0.13 63.9624 O2S- 1 63.9624 0.02 77.9655 NO2S- 1 77.9655 -0.29 78.9733 HNO2S- 1 78.9733 -0.1 79.9574 O3S- 1 79.9574 -0.04 79.9812 H2NO2S- 1 79.9812 0.09 80.9651 HO3S- 1 80.9652 -0.97 93.9604 NO3S- 1 93.9604 -0.5 104.0503 C7H6N- 1 104.0506 -2.43 106.0662 C7H8N- 1 106.0662 -0.31 107.0502 C7H7O- 1 107.0502 -0.08 122.0611 C7H8NO- 1 122.0611 -0.14 170.0281 C7H8NO2S- 1 170.0281 -0.14 171.0124 C7H7O3S- 1 171.0121 1.29 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 61.9706 32917.9 351 63.9624 15177.3 162 77.9655 10317 110 78.9733 51232.9 547 79.9574 4446.3 47 79.9812 65833.4 702 80.9651 4316.1 46 93.9604 31165 332 104.0503 453.4 4 106.0662 93566.3 999 107.0502 7209.1 76 122.0611 9816.1 104 170.0281 10066.1 107 171.0124 536.3 5 //