ACCESSION: MSBNK-Keio_Univ-KO000302
RECORD_TITLE: Dapsone; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0a4i-0920000000-ed66532a51b7d047462a
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  59.100 79208.0 30
  91.000 356436.0 134
  95.000 108911.0 41
  96.700 44554.5 17
  107.200 2663369.0 999
  110.600 24752.5 9
  113.200 14851.5 6
  117.200 29703.0 11
  124.900 44554.5 17
  134.800 84158.5 32
  137.500 19802.0 7
  150.100 217822.0 82
  150.400 123762.5 46
  155.000 2054457.5 771
  156.400 79208.0 30
  165.100 1153466.5 433
  180.700 29703.0 11
  182.200 24752.5 9
  182.900 103960.5 39
  187.100 19802.0 7
  210.900 69307.0 26
  247.300 1985150.5 745
  254.100 14851.5 6
  269.200 9901.0 4
//