MassBank Record: MSBNK-Keio_Univ-KO002695
ACCESSION: MSBNK-Keio_Univ-KO002695
RECORD_TITLE: Diazoxide; 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 D051
CH$NAME: Diazoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H7ClN2O2S
CH$EXACT_MASS: 229.99168
CH$SMILES: CC(N1)=NS(=O)(=O)c(c2)c(ccc(Cl)2)1
CH$IUPAC: InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)
CH$LINK: CAS
364-98-7
CH$LINK: KEGG
C06949
CH$LINK: NIKKAJI
J5.703G
CH$LINK: PUBCHEM
SID:9164
CH$LINK: INCHIKEY
GDLBFKVLRPITMI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7022914
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 231
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-9200000000-044096d3b3178a811986
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
77.100 603961.0 999
82.400 14851.5 25
90.800 49505.0 82
94.900 64356.5 106
98.900 89109.0 147
114.100 74257.5 123
126.100 54455.5 90
141.300 34653.5 57
141.900 44554.5 74
201.400 49505.0 82
//
system version 2.2.6-SNAPSHOT