ACCESSION: MSBNK-Keio_Univ-KO008831
RECORD_TITLE: Dapsone; LC-ESI-IT; MS3; m/z: 249/108; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A220
COMMENT: [MS2] KO008829

CH$NAME: 4-Aminophenylsulfone
CH$NAME: 4,4'-Sulfonylbisbenzenamine
CH$NAME: Dapsone
CH$NAME: Diaphenylsulfone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₂N₂O₂S
CH$EXACT_MASS: 248.06195
CH$SMILES: Nc(c2)ccc(c2)S(=O)(=O)c(c1)ccc(N)c1
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$LINK: KEGG C07666
CH$LINK: PUBCHEM 9868
CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4020371

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 249/108
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-9400000000-b2123c16be116004cc44
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  80.1 82.64 999
  81.1 6.68 81
  88.1 14.64 177
  90.0 3.68 44
  108.1 30.99 375
  124.9 1.61 19
  126.1 5.77 70
  132.1 2.07 25
  136.0 8.42 102
  171.2 2.22 27
  174.1 6.75 82
  187.1 1.68 20
  205.1 4.62 56
//