ACCESSION: MSBNK-Keio_Univ-KO000303
RECORD_TITLE: Dapsone; LC-ESI-QQ; MS2; CE:40 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 247
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4l-3900000000-a1f636a2e557bc9b69a5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  59.000 118812.0 37
  64.300 39604.0 12
  73.100 34653.5 11
  78.700 14851.5 5
  91.100 1633665.0 512
  92.200 39604.0 12
  95.000 64356.5 20
  96.900 19802.0 6
  104.200 14851.5 5
  106.100 19802.0 6
  107.200 3188122.0 999
  108.200 29703.0 9
  119.000 89109.0 28
  132.300 14851.5 5
  135.000 59406.0 19
  136.900 24752.5 8
  143.200 19802.0 6
  150.200 841585.0 264
  155.000 277228.0 87
  156.100 158416.0 50
  165.200 301980.5 95
  211.500 34653.5 11
  247.600 49505.0 16
//