MassBank Record: EQ364403



 Dapsone; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364403
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-0a4l-5900000000-6ba41fa3598abafdb242 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 52.0181 C3H2N+ 1 52.0182 -2.41 53.0385 C4H5+ 1 53.0386 -1.63 54.0338 C3H4N+ 1 54.0338 -1.03 55.0178 C3H3O+ 1 55.0178 -0.75 65.0385 C5H5+ 1 65.0386 -1.33 68.0494 C4H6N+ 1 68.0495 -0.96 69.0334 C4H5O+ 1 69.0335 -1.03 78.0337 C5H4N+ 1 78.0338 -1.35 79.0177 C5H3O+ 1 79.0178 -1.28 80.0493 C5H6N+ 1 80.0495 -1.82 82.0287 C4H4NO+ 1 82.0287 -0.98 92.0494 C6H6N+ 1 92.0495 -0.82 93.0572 C6H7N+ 1 93.0573 -0.65 95.0365 C5H5NO+ 1 95.0366 -0.9 96.0443 C5H6NO+ 1 96.0444 -1.25 108.0443 C6H6NO+ 1 108.0444 -1.11 110.0599 C6H8NO+ 1 110.06 -0.91 120.0555 C6H6N3+ 1 120.0556 -0.7 140.0161 C6H6NOS+ 1 140.0165 -2.37 156.0112 C6H6NO2S+ 1 156.0114 -0.87 249.069 C12H13N2O2S+ 1 249.0692 -0.74 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 52.0181 180556.7 1 53.0385 355778.8 2 54.0338 412109.2 2 55.0178 501610.7 3 65.0385 5071031 35 68.0494 6949038.5 49 69.0334 669465.1 4 78.0337 792487.7 5 79.0177 1312904.8 9 80.0493 971207.1 6 82.0287 221509.1 1 92.0494 110959720 787 93.0572 20896398 148 95.0365 327434 2 96.0443 962465.8 6 108.0443 140788784 999 110.0599 6231580.5 44 120.0555 1945761.5 13 140.0161 196653.5 1 156.0112 81117024 575 249.069 1840312.1 13 //