MassBank Record: MSBNK-Keio_Univ-KO000301
ACCESSION: MSBNK-Keio_Univ-KO000301
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 247
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0290000000-f1e61c46f1720875a177
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
58.900 69307.0 7
89.000 19802.0 2
95.000 272277.5 27
97.000 44554.5 4
107.000 113861.5 11
110.500 34653.5 3
117.000 54455.5 5
124.900 19802.0 2
135.200 113861.5 11
141.000 24752.5 2
143.300 29703.0 3
149.100 24752.5 2
154.900 405941.0 40
158.600 19802.0 2
165.000 1930695.0 191
166.800 19802.0 2
184.900 19802.0 2
186.900 89109.0 9
209.100 39604.0 4
211.400 178218.0 18
214.300 14851.5 1
247.300 10103970.5 999
248.200 14851.5 1
254.100 19802.0 2
269.300 59406.0 6
//