ACCESSION: MSBNK-Keio_Univ-KO002383
RECORD_TITLE: Dapsone; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0002-0190000000-d7cf0928be57fafd7ea4
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  74.700 29703.0 3
  82.800 19802.0 2
  111.900 49505.0 5
  115.000 34653.5 3
  123.400 54455.5 5
  128.900 198020.0 19
  137.200 94059.5 9
  138.300 79208.0 8
  150.200 24752.5 2
  156.100 351485.5 34
  169.100 34653.5 3
  173.600 19802.0 2
  186.900 64356.5 6
  189.200 1089110.0 106
  203.000 34653.5 3
  212.800 24752.5 2
  214.100 39604.0 4
  217.500 44554.5 4
  232.300 252475.5 25
  249.400 10247535.0 999
  266.800 29703.0 3
//