MassBank Record: EQ361804



 4-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ361804
RECORD_TITLE: 4-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-0006-9400000000-2c0ba783f63a8cb0a125 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0228 C4H3+ 1 51.0229 -2.68 55.0179 C3H3O+ 1 55.0178 0.34 55.0542 C4H7+ 1 55.0542 -0.12 63.0229 C5H3+ 1 63.0229 -0.42 65.0386 C5H5+ 1 65.0386 0.36 67.0542 C5H7+ 1 67.0542 0.35 77.0386 C6H5+ 1 77.0386 0.17 91.0542 C7H7+ 1 91.0542 0.26 95.0492 C6H7O+ 1 95.0491 0.41 108.057 C7H8O+ 1 108.057 0.22 109.0649 C7H9O+ 1 109.0648 0.63 119.0604 C7H7N2+ 1 119.0604 0.55 155.0162 C7H7O2S+ 1 155.0161 0.41 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 51.0228 32589.4 1 55.0179 159807.5 5 55.0542 44900.7 1 63.0229 38666.9 1 65.0386 3020282 97 67.0542 445482.1 14 77.0386 61381.8 1 91.0542 30853588 999 95.0492 178588.7 5 108.057 36082.7 1 109.0649 5089110 164 119.0604 11987016 388 155.0162 192245.7 6 //