MassBank Record: EQ364409



 Dapsone; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364409
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 180; 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 180 (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-9000000000-4ab9019e60b1718d1d29 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.17 51.023 C4H3+ 1 51.0229 0.66 52.0182 C3H2N+ 1 52.0182 0.28 52.0307 C4H4+ 1 52.0308 -0.41 53.0022 C3HO+ 1 53.0022 0.36 53.0386 C4H5+ 1 53.0386 0.44 53.9975 C2NO+ 1 53.9974 0.18 54.0338 C3H4N+ 1 54.0338 0.08 55.0179 C3H3O+ 1 55.0178 0.34 56.0495 C3H6N+ 1 56.0495 -0.1 62.0151 C5H2+ 1 62.0151 -0.35 63.0229 C5H3+ 1 63.0229 -0.1 64.0182 C4H2N+ 1 64.0182 -0.09 64.0307 C5H4+ 1 64.0308 -0.02 65.0386 C5H5+ 1 65.0386 -0.25 66.0338 C4H4N+ 1 66.0338 -0.24 66.0464 C5H6+ 1 66.0464 -0.33 67.0417 C4H5N+ 1 67.0417 0.14 67.9892 C3O2+ 1 67.9893 -0.89 74.0151 C6H2+ 1 74.0151 -0.56 75.0229 C6H3+ 1 75.0229 -0.75 76.0307 C6H4+ 1 76.0308 -0.28 77.0385 C6H5+ 1 77.0386 -0.6 78.0087 C3N3+ 1 78.0087 -0.04 78.0338 C5H4N+ 1 78.0338 -0.71 80.0494 C5H6N+ 1 80.0495 -0.57 89.0385 C7H5+ 1 89.0386 -0.97 90.0337 C6H4N+ 1 90.0338 -1.39 91.0417 C6H5N+ 1 91.0417 0.1 92.0495 C6H6N+ 1 92.0495 -0.06 93.0573 C6H7N+ 1 93.0573 0.21 95.0491 C6H7O+ 1 95.0491 -0.33 96.0443 C5H6NO+ 1 96.0444 -1.25 97.0105 C5H5S+ 1 97.0106 -1.21 105.0446 C6H5N2+ 1 105.0447 -0.81 108.0443 C6H6NO+ 1 108.0444 -0.65 115.0542 C9H7+ 1 115.0542 -0.32 123.0136 C6H5NS+ 1 123.0137 -1.15 124.0215 C6H6NS+ 1 124.0215 -0.05 130.0651 C9H8N+ 1 130.0651 -0.5 139.0542 C11H7+ 2 139.0542 -0.26 140.0493 C10H6N+ 1 140.0495 -1.33 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 50.0151 821150.9 30 51.023 1486888.1 54 52.0182 836683.5 30 52.0307 59982.3 2 53.0022 3182620.2 116 53.0386 8283285 303 53.9975 920396.8 33 54.0338 1598011.2 58 55.0179 120411.6 4 56.0495 165776.2 6 62.0151 385600.2 14 63.0229 1033524.5 37 64.0182 508368.8 18 64.0307 185436.2 6 65.0386 27270692 999 66.0338 1236665 45 66.0464 5488893.5 201 67.0417 464957.3 17 67.9892 646096.2 23 74.0151 258438 9 75.0229 158855.8 5 76.0307 66784.4 2 77.0385 74715.7 2 78.0087 155543.4 5 78.0338 759299.7 27 80.0494 11754895 430 89.0385 186014.5 6 90.0337 27894.3 1 91.0417 206300.5 7 92.0495 2450670 89 93.0573 1720353.2 63 95.0491 180122.6 6 96.0443 167003.6 6 97.0105 62509.5 2 105.0446 62739.1 2 108.0443 355228.9 13 115.0542 163535.1 5 123.0136 269927.6 9 124.0215 77315.5 2 130.0651 44257.2 1 139.0542 247183.5 9 140.0493 129442.5 4 //