MassBank Record: EQ364406



 Dapsone; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364406
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-066u-9200000000-71494cee2792628e6a0c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.36 53.0385 C4H5+ 1 53.0386 -0.69 54.0338 C3H4N+ 1 54.0338 -1.21 56.0494 C3H6N+ 1 56.0495 -0.81 65.0385 C5H5+ 1 65.0386 -0.72 66.0338 C4H4N+ 1 66.0338 -0.54 66.0463 C5H6+ 1 66.0464 -0.93 68.0494 C4H6N+ 1 68.0495 -0.67 78.0337 C5H4N+ 1 78.0338 -2.12 79.0179 C5H3O+ 1 79.0178 0.24 80.0494 C5H6N+ 1 80.0495 -1.07 90.0338 C6H4N+ 1 90.0338 -0.51 92.0494 C6H6N+ 1 92.0495 -0.6 93.0573 C6H7N+ 1 93.0573 -0.44 96.0445 C5H6NO+ 1 96.0444 1.14 108.0443 C6H6NO+ 1 108.0444 -0.84 109.0521 C6H7NO+ 1 109.0522 -0.6 110.06 C6H8NO+ 1 110.06 -0.55 120.0555 C6H6N3+ 1 120.0556 -0.86 124.0215 C6H6NS+ 1 124.0215 -0.78 140.0164 C6H6NOS+ 1 140.0165 -0.37 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 53.0022 373564.3 3 53.0385 1057158.6 10 54.0338 172750.2 1 56.0494 254109.7 2 65.0385 103037632 999 66.0338 985490.9 9 66.0463 4843174 46 68.0494 858869.7 8 78.0337 292222.8 2 79.0179 166441.1 1 80.0494 36345312 352 90.0338 267908.4 2 92.0494 63406612 614 93.0573 31121640 301 96.0445 129531.2 1 108.0443 57733028 559 109.0521 253997.9 2 110.06 6781378 65 120.0555 295999.6 2 124.0215 651463.9 6 140.0164 345824.7 3 //