ACCESSION: MSBNK-Keio_Univ-KO008830
RECORD_TITLE: Dapsone; LC-ESI-IT; MS3; m/z: 249/156; [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 0.75/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 249/156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-3900000000-a5300b7a6894f6c181ae
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  55.2 27.48 1
  57.3 77.96 1
  65.2 1940.65 13
  68.2 526.60 3
  69.2 15.68 1
  71.3 92.24 1
  79.1 68.53 1
  80.1 174.37 1
  82.6 20.92 1
  92.1 69047.67 448
  93.1 103.09 1
  94.2 11.72 1
  96.0 64.21 1
  100.1 41.80 1
  108.1 154071.98 999
  109.0 229.30 1
  110.1 2445.37 16
  111.0 177.07 1
  112.5 24.76 1
  113.2 505.56 3
  114.2 171.26 1
  115.1 59.81 1
  124.2 38.72 1
  125.8 98.17 1
  140.0 18.68 1
  145.4 10.64 1
  149.0 457.88 3
  149.9 17.76 1
  155.9 2107.42 14
  157.0 213.89 1
  163.1 52.64 1
  164.6 9.84 1
  174.0 3264.94 21
  175.1 110.34 1
  177.1 33.49 1
  187.2 43.45 1
  188.1 35.33 1
  190.1 20.08 1
  195.0 6.40 1
  199.2 29.20 1
  201.0 211.22 1
  205.0 34.48 1
  225.1 7.80 1
  227.4 8.40 1
  228.9 79.16 1
  230.2 49.32 1
  244.0 68.93 1
  250.1 190.02 1
  259.9 71.33 1
  261.0 285.62 2
  262.0 93.22 1
  269.1 61.33 1
  283.1 8.28 1
  285.1 129.46 1
  286.0 51.53 1
  287.1 12.72 1
  298.1 19.32 1
//