MassBank Record: EQ364401


 Dapsone; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n 
ACCESSION: EQ364401
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-052b-0590000000-a23b099ad5d2d3cd716d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.02
  92.0493 C6H6N+ 1 92.0495 -2.45
  93.0571 C6H7N+ 1 93.0573 -1.94
  108.0443 C6H6NO+ 1 108.0444 -1.3
  156.0112 C6H6NO2S+ 1 156.0114 -0.87
  249.069 C12H13N2O2S+ 1 249.0692 -0.74
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.0385 469719.2 1
  92.0493 5189440.5 21
  93.0571 1933243.2 7
  108.0443 9023180 37
  156.0112 151402192 623
  249.069 242469200 999
//