MassBank Record: EQ361802



 4-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ361802
RECORD_TITLE: 4-Toluenesulfonamide; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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 //