ACCESSION: MSBNK-Keio_Univ-KO008939
RECORD_TITLE: Diazoxide; LC-ESI-IT; MS3; m/z: 231/126; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D051
COMMENT: [MS2] KO008936

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$LINK: PUBCHEM 9164
CH$LINK: INCHIKEY GDLBFKVLRPITMI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7022914

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 231/126
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-002f-9800000000-608c17ee62ea20e98e65
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  63.2 14.68 17
  66.2 1.92 2
  74.3 3.23 4
  80.1 24.00 29
  81.2 98.05 117
  82.1 9.23 11
  87.2 1.84 2
  90.1 672.60 802
  91.1 225.93 269
  99.0 480.08 572
  100.1 12.15 14
  102.0 15.84 19
  106.1 21.92 26
  108.1 20.08 24
  109.0 17.08 20
  114.2 7.46 9
  123.8 4.92 6
  126.0 838.32 999
  127.0 127.96 152
  139.2 1.85 2
  142.1 4.38 5
  142.9 1.08 1
  144.0 327.72 391
  144.9 9.38 11
  146.1 2.77 3
  149.0 5.15 6
  161.1 16.76 20
  167.1 22.38 27
  167.8 1.77 2
  174.2 2.69 3
  177.9 3.69 4
  201.1 1.62 2
  238.1 4.69 6
  279.8 0.77 1
//