ACCESSION: MSBNK-Keio_Univ-KO002384
RECORD_TITLE: Dapsone; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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: NIKKAJI J4.247A
CH$LINK: PUBCHEM SID:9868
CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4020371

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 249
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-1930000000-09cf0e392eeef139f2b1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  43.600 29703.0 11
  62.500 14851.5 6
  80.800 9901.0 4
  86.000 14851.5 6
  92.200 529703.5 203
  93.000 79208.0 30
  101.600 19802.0 8
  105.200 69307.0 27
  108.200 608911.5 234
  115.900 24752.5 9
  123.100 29703.0 11
  128.900 113861.5 44
  133.800 29703.0 11
  137.200 34653.5 13
  138.100 69307.0 27
  140.900 24752.5 9
  142.700 19802.0 8
  156.100 2603963.0 999
  157.400 39604.0 15
  157.700 14851.5 6
  189.200 153465.5 59
  232.500 89109.0 34
  249.300 1391090.5 534
//