ACCESSION: MSBNK-Eawag-EQ364402
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, 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$LINK: PUBCHEM CID:2955
CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2849
CH$LINK: COMPTOX DTXSID4020371

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
//