MassBank Record: EQ364407



 Dapsone; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364407
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 120; 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 3644

CH$NAME: Dapsone CH$NAME: 4-(4-aminophenyl)sulfonylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H12N2O2S CH$EXACT_MASS: 248.06195 CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: CHEBI 4325 CH$LINK: KEGG C07666 CH$LINK: PUBCHEM 2955 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2849
AC$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 120 (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$CHROMATOGRAPHY: RETENTION_TIME 3.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.0685 MS$FOCUSED_ION: PRECURSOR_M/Z 249.0692 MS$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: splash10-014i-9000000000-38433ad894a5e08f6ee0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.43 53.0022 C3HO+ 1 53.0022 0.17 53.0386 C4H5+ 1 53.0386 0.06 53.9974 C2NO+ 1 53.9974 0 54.0338 C3H4N+ 1 54.0338 -0.29 56.0495 C3H6N+ 1 56.0495 -0.1 63.0228 C5H3+ 1 63.0229 -2.01 64.0181 C4H2N+ 1 64.0182 -1.18 64.0306 C5H4+ 1 64.0308 -2.05 65.0386 C5H5+ 1 65.0386 -0.41 66.0338 C4H4N+ 1 66.0338 -0.54 66.0464 C5H6+ 1 66.0464 -0.63 67.0417 C4H5N+ 1 67.0417 -0.01 67.9892 C3O2+ 1 67.9893 -0.75 78.0338 C5H4N+ 1 78.0338 -0.58 80.0494 C5H6N+ 1 80.0495 -0.82 90.0338 C6H4N+ 1 90.0338 0.05 92.0495 C6H6N+ 1 92.0495 -0.17 93.0573 C6H7N+ 1 93.0573 0.21 96.0443 C5H6NO+ 1 96.0444 -1.46 108.0443 C6H6NO+ 1 108.0444 -0.37 110.06 C6H8NO+ 1 110.06 -0.18 123.0136 C6H5NS+ 1 123.0137 -0.91 124.0216 C6H6NS+ 1 124.0215 0.27 167.0725 C12H9N+ 1 167.073 -2.64 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 50.0151 167461.4 1 53.0022 1309038 12 53.0386 3987241.2 39 53.9974 355361.5 3 54.0338 444727.2 4 56.0495 401674.4 3 63.0228 363410.4 3 64.0181 162723.6 1 64.0306 139433.4 1 65.0386 100839592 999 66.0338 1830097.2 18 66.0464 10849167 107 67.0417 457786.4 4 67.9892 369688.6 3 78.0338 491667.2 4 80.0494 44702356 442 90.0338 369997.5 3 92.0495 14768251 146 93.0573 17208876 170 96.0443 147779.2 1 108.0443 12791667 126 110.06 1011924.6 10 123.0136 151073.3 1 124.0216 771555 7 167.0725 144501.2 1 //