MassBank Record: EQ364405



 Dapsone; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364405
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-052f-9400000000-e29e2bdac763fc5e250b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0021 C3HO+ 1 53.0022 -1.15 53.0385 C4H5+ 1 53.0386 -0.69 54.0338 C3H4N+ 1 54.0338 -1.03 55.0178 C3H3O+ 1 55.0178 -0.38 65.0385 C5H5+ 1 65.0386 -0.87 66.0338 C4H4N+ 1 66.0338 -0.99 66.0463 C5H6+ 1 66.0464 -0.93 68.0494 C4H6N+ 1 68.0495 -0.82 69.0335 C4H5O+ 1 69.0335 -0.6 78.0337 C5H4N+ 1 78.0338 -1.61 79.0178 C5H3O+ 1 79.0178 -0.65 80.0494 C5H6N+ 1 80.0495 -1.19 83.049 C5H7O+ 1 83.0491 -1.58 90.0339 C6H4N+ 1 90.0338 0.49 92.0494 C6H6N+ 1 92.0495 -0.82 93.0572 C6H7N+ 1 93.0573 -0.65 96.0443 C5H6NO+ 1 96.0444 -0.94 108.0443 C6H6NO+ 1 108.0444 -0.93 109.0522 C6H7NO+ 1 109.0522 0.14 110.06 C6H8NO+ 1 110.06 -0.82 120.0556 C6H6N3+ 1 120.0556 -0.2 124.0215 C6H6NS+ 1 124.0215 -0.3 140.0161 C6H6NOS+ 1 140.0165 -2.65 156.0113 C6H6NO2S+ 1 156.0114 -0.42 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 53.0021 221793 1 53.0385 323505.6 2 54.0338 215564.2 1 55.0178 201999 1 65.0385 71670440 639 66.0338 546894.7 4 66.0463 2198775 19 68.0494 2694893.8 24 69.0335 164251.9 1 78.0337 427302 3 79.0178 495385 4 80.0494 19958738 178 83.049 166030.5 1 90.0339 185510.9 1 92.0494 111951632 999 93.0572 34426804 307 96.0443 360447.9 3 108.0443 100704320 898 109.0522 394702.6 3 110.06 12949547 115 120.0556 774002.9 6 124.0215 288630.1 2 140.0161 286115.6 2 156.0113 859733.9 7 //