ACCESSION: MSBNK-Keio_Univ-KO008832
RECORD_TITLE: Dapsone; LC-ESI-IT; MS3; m/z: 249/92; [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 0.70/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 249/92
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-1900000000-9276d5b6b3e563412356
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  53.2 0.77 1
  54.2 2.69 1
  55.2 3.46 1
  65.2 162.27 68
  67.2 8.07 3
  68.2 96.29 41
  69.2 4.46 2
  78.1 12.92 5
  79.1 9.31 4
  80.2 1.61 1
  82.1 42.91 18
  93.7 7.84 3
  106.1 7.15 3
  108.1 116.05 49
  109.0 7.00 3
  110.1 2371.30 999
  111.0 29.22 12
  112.3 4.69 2
  113.1 23.38 10
  120.2 1.69 1
  124.0 7.30 3
  129.3 2.08 1
  133.1 4.30 2
  137.0 6.77 3
  141.2 1.00 1
  149.1 12.61 5
  167.0 2.08 1
  179.1 2.08 1
  202.1 2.15 1
  204.2 24.69 10
  206.0 11.92 5
  222.2 4.69 2
  241.0 1.92 1
  279.2 1.08 1
//