ACCESSION: MSBNK-Keio_Univ-KO008829
RECORD_TITLE: Dapsone; LC-ESI-IT; MS2; m/z: 249; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75

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

PK$SPLASH: splash10-0a4i-0900000000-b8af4ee792a585775315
PK$ANNOTATION: m/z struct. num formula mass
  92.1 1 1 C6H6N 92.05002
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  54.3 296.51 1
  79.2 695.12 1
  80.2 8727.77 4
  82.1 1258.79 1
  85.2 46.26 1
  91.2 194.36 1
  92.1 157658.25 74
  93.1 7522.26 4
  94.3 1354.89 1
  96.9 126.14 1
  107.4 201.32 1
  108.1 356695.35 167
  109.0 2679.63 1
  110.1 14468.62 7
  110.9 395.36 1
  112.0 51.40 1
  113.2 1693.49 1
  114.1 835.43 1
  115.0 114.26 1
  123.0 355.88 1
  124.9 349.84 1
  131.2 74.44 1
  133.1 109.42 1
  137.1 645.46 1
  139.9 212.63 1
  144.9 766.04 1
  149.1 218.45 1
  155.3 1215.06 1
  156.0 2133222.82 999
  157.0 17058.54 8
  158.0 113.32 1
  160.1 305.63 1
  160.9 566.01 1
  174.0 14283.34 7
  186.1 88.85 1
  186.9 584.02 1
  188.2 50.89 1
  189.2 415.81 1
  195.1 218.71 1
  203.1 414.20 1
  208.8 196.08 1
  213.2 118.31 1
  214.1 88.88 1
  219.3 139.75 1
  220.0 50.59 1
  222.9 541.85 1
  231.0 4053.32 2
  245.1 650.71 1
  248.2 2169.54 1
  249.1 3081.28 1
  250.0 232.68 1
  260.1 865.36 1
  260.9 668.00 1
  261.9 104.79 1
  266.2 120.88 1
  293.8 584.20 1
//