MassBank Record: EQ364408



 Dapsone; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364408
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-e4782e47ceb05d1ffbda PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.17 51.0229 C4H3+ 1 51.0229 0.07 52.0182 C3H2N+ 1 52.0182 -0.3 53.0022 C3HO+ 1 53.0022 0.17 53.0386 C4H5+ 1 53.0386 0.25 53.9974 C2NO+ 1 53.9974 -0.37 54.0338 C3H4N+ 1 54.0338 0.08 55.0178 C3H3O+ 1 55.0178 -0.38 56.0495 C3H6N+ 1 56.0495 -0.28 62.0151 C5H2+ 1 62.0151 -0.02 63.0229 C5H3+ 1 63.0229 -0.58 64.0182 C4H2N+ 1 64.0182 -0.24 64.0307 C5H4+ 1 64.0308 -0.49 65.0386 C5H5+ 1 65.0386 -0.41 66.0338 C4H4N+ 1 66.0338 -0.69 66.0464 C5H6+ 1 66.0464 -0.63 67.0416 C4H5N+ 1 67.0417 -0.75 67.9892 C3O2+ 1 67.9893 -0.75 75.0228 C6H3+ 1 75.0229 -1.29 76.0307 C6H4+ 1 76.0308 -0.94 77.0385 C6H5+ 1 77.0386 -0.6 78.0087 C3N3+ 1 78.0087 -0.17 78.0338 C5H4N+ 1 78.0338 -0.33 80.0494 C5H6N+ 1 80.0495 -0.82 90.0339 C6H4N+ 1 90.0338 1.05 91.0416 C6H5N+ 1 91.0417 -0.23 92.0495 C6H6N+ 1 92.0495 -0.17 93.0573 C6H7N+ 1 93.0573 0.1 95.0491 C6H7O+ 1 95.0491 -0.75 96.0443 C5H6NO+ 1 96.0444 -0.94 97.0106 C5H5S+ 1 97.0106 -0.59 105.0447 C6H5N2+ 1 105.0447 -0.61 108.0443 C6H6NO+ 1 108.0444 -0.46 110.06 C6H8NO+ 1 110.06 -0.28 115.0542 C9H7+ 1 115.0542 -0.06 123.0137 C6H5NS+ 1 123.0137 -0.18 124.0215 C6H6NS+ 1 124.0215 -0.3 139.0543 C11H7+ 1 139.0542 0.46 140.0495 C10H6N+ 1 140.0495 0.25 166.0649 C12H8N+ 1 166.0651 -1.24 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 50.0151 377657.3 5 51.0229 661338.9 10 52.0182 380606.6 5 53.0022 2524857 39 53.0386 8544870 133 53.9974 773698.3 12 54.0338 1375742.9 21 55.0178 67203.3 1 56.0495 405335 6 62.0151 149724.4 2 63.0229 560516.9 8 64.0182 476622.4 7 64.0307 80898.9 1 65.0386 64161864 999 66.0338 1814666.9 28 66.0464 10968028 170 67.0416 670156.1 10 67.9892 684920.6 10 75.0228 137014.9 2 76.0307 147058.8 2 77.0385 77335.4 1 78.0087 126958 1 78.0338 719232.6 11 80.0494 29997218 467 90.0339 166298.6 2 91.0416 203121.3 3 92.0495 5365587 83 93.0573 6470108.5 100 95.0491 130060.3 2 96.0443 173827.6 2 97.0106 76794.1 1 105.0447 140021.5 2 108.0443 2078881.2 32 110.06 166455.3 2 115.0542 150378.1 2 123.0137 381044.5 5 124.0215 230418.2 3 139.0543 160432.5 2 140.0495 66888.3 1 166.0649 67663.6 1 //