MassBank Record: EQ364404



 Dapsone; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364404
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 60; 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 60 (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-9600000000-d2fe4c5ba425499ba98c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -1.07 54.0337 C3H4N+ 1 54.0338 -2.69 55.0179 C3H3O+ 1 55.0178 0.34 65.0385 C5H5+ 1 65.0386 -0.56 66.0464 C5H6+ 1 66.0464 -0.63 68.0494 C4H6N+ 1 68.0495 -0.67 69.0334 C4H5O+ 1 69.0335 -1.47 78.0338 C5H4N+ 1 78.0338 -0.71 79.0178 C5H3O+ 1 79.0178 -1.03 80.0494 C5H6N+ 1 80.0495 -1.19 82.0287 C4H4NO+ 1 82.0287 -0.86 92.0494 C6H6N+ 1 92.0495 -0.6 93.0572 C6H7N+ 1 93.0573 -0.54 95.0365 C5H5NO+ 1 95.0366 -0.48 96.0443 C5H6NO+ 1 96.0444 -1.36 108.0443 C6H6NO+ 1 108.0444 -0.93 109.0521 C6H7NO+ 1 109.0522 -0.69 110.06 C6H8NO+ 1 110.06 -0.82 120.0556 C6H6N3+ 1 120.0556 -0.45 140.0162 C6H6NOS+ 1 140.0165 -1.58 156.0113 C6H6NO2S+ 1 156.0114 -0.49 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 53.0385 370697.1 2 54.0337 391746.9 2 55.0179 346785.6 2 65.0385 26866904 201 66.0464 504202.4 3 68.0494 5978671 44 69.0334 359712 2 78.0338 720334.6 5 79.0178 912332.1 6 80.0494 5781233 43 82.0287 188008.1 1 92.0494 133487840 999 93.0572 28375754 212 95.0365 195042.6 1 96.0443 803108.9 6 108.0443 130875200 979 109.0521 239257.2 1 110.06 12951614 96 120.0556 1781446.1 13 140.0162 227479.8 1 156.0113 10193529 76 //