ACCESSION: MSBNK-Keio_Univ-KO008936
RECORD_TITLE: Diazoxide; LC-ESI-IT; MS2; m/z: 231; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75

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

PK$SPLASH: splash10-0a4l-0980000000-1d3e60eb1a3a4d4a314a
PK$ANNOTATION: m/z struct. num formula mass
  126.0 1 1 C6H5ClN 126.01105
  190.0 0 1 C6H5ClNO2S 189.97295
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  63.1 6.45 1
  65.2 14.18 1
  66.2 8.50 1
  71.1 106.54 1
  72.2 36.15 1
  73.1 109.64 1
  75.1 64.58 1
  80.2 28.28 1
  81.1 170.55 1
  83.1 81.61 1
  85.2 40.15 1
  88.2 33.10 1
  89.2 12.20 1
  90.1 1465.71 9
  91.1 347.15 2
  92.2 54.38 1
  94.9 18.15 1
  96.1 125.96 1
  97.2 15.13 1
  99.0 1432.59 8
  102.1 69.56 1
  105.2 37.15 1
  106.0 6.43 1
  108.1 789.33 5
  109.1 1315.49 8
  112.0 52.73 1
  113.1 512.95 3
  114.0 1699.42 10
  115.0 89.44 1
  119.1 17.10 1
  123.7 50.08 1
  125.4 52.93 1
  126.0 75908.19 447
  127.0 339.97 2
  128.1 9.88 1
  129.0 66.56 1
  130.0 70.66 1
  133.0 54.25 1
  135.1 22.03 1
  136.1 50.38 1
  140.0 186.08 1
  141.3 32.63 1
  142.0 75614.64 445
  143.1 251.05 1
  144.0 18767.32 110
  145.0 132.58 1
  146.0 72.85 1
  147.0 38.93 1
  148.9 128.52 1
  153.1 14.38 1
  154.9 27.88 1
  157.1 40.95 1
  159.1 21.43 1
  161.1 37.35 1
  162.9 28.28 1
  166.1 16.15 1
  166.8 49.93 1
  170.9 109.14 1
  171.9 252.13 1
  173.0 71.16 1
  174.2 35.80 1
  175.1 170.58 1
  177.9 5.15 1
  183.0 114.72 1
  185.1 1018.32 6
  186.0 14.88 1
  187.3 179.22 1
  188.2 63.39 1
  189.1 388.59 2
  190.0 17755.73 104
  190.9 29.80 1
  191.5 37.93 1
  194.3 35.75 1
  195.2 50.78 1
  196.1 107.47 1
  198.3 40.71 1
  202.1 26.81 1
  205.9 22.73 1
  207.3 213.03 1
  208.0 169779.61 999
  208.8 983.89 6
  210.0 942.30 6
  211.0 199.08 1
  212.3 635.87 4
  213.1 486.46 3
  214.0 270.47 2
  215.6 52.48 1
  219.1 76.23 1
  222.0 143.07 1
  226.7 114.34 1
  229.9 336.92 2
  231.1 765.80 5
  231.9 63.71 1
  232.8 114.11 1
  234.2 65.61 1
  240.5 48.55 1
  247.9 90.26 1
  249.0 29.38 1
  250.9 6.23 1
  254.3 30.40 1
  262.0 27.95 1
  274.1 30.48 1
  276.0 53.96 1
  279.1 27.18 1
//