MassBank Record: EQ364402



 Dapsone; 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: EQ364402
RECORD_TITLE: Dapsone; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.8 min AC$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: splash10-0a4i-1920000000-0260de715fec538fe8bb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0383 C5H5+ 1 65.0386 -4.25 68.0494 C4H6N+ 1 68.0495 -0.96 78.0337 C5H4N+ 1 78.0338 -1.1 79.0177 C5H3O+ 1 79.0178 -1.53 92.0494 C6H6N+ 1 92.0495 -0.93 93.0572 C6H7N+ 1 93.0573 -0.54 96.0442 C5H6NO+ 1 96.0444 -2.19 108.0443 C6H6NO+ 1 108.0444 -1.02 110.0599 C6H8NO+ 1 110.06 -1.37 120.0554 C6H6N3+ 1 120.0556 -1.86 140.0163 C6H6NOS+ 1 140.0165 -0.94 156.0112 C6H6NO2S+ 1 156.0114 -1 249.0691 C12H13N2O2S+ 1 249.0692 -0.5 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 65.0383 979705.1 4 68.0494 2272853.8 9 78.0337 333887.6 1 79.0177 615491.9 2 92.0494 36208612 151 93.0572 8553791 35 96.0442 349607.8 1 108.0443 60673116 253 110.0599 803699.4 3 120.0554 652990.7 2 140.0163 278156.4 1 156.0112 239117184 999 249.0691 67349424 281 //