ACCESSION: MSBNK-Keio_Univ-KO003519
RECORD_TITLE: Metyrapone; 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 M111

CH$NAME: Metyrapone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₄N₂O
CH$EXACT_MASS: 226.11061
CH$SMILES: c(c2)ncc(c2)C(=O)C(C)(C)c(c1)cncc1
CH$IUPAC: InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3
CH$LINK: CAS 54-36-4
CH$LINK: CHEBI 6911
CH$LINK: CHEMPDB MYT
CH$LINK: KEGG C07205
CH$LINK: NIKKAJI J1.369B
CH$LINK: PUBCHEM SID:9414
CH$LINK: INCHIKEY FJLBFSROUSIWMA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1023314

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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-419dc733a49ddd749433
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  66.800 19802.0 1
  69.000 103960.5 1
  72.100 69307.0 1
  79.100 3955449.5 6
  80.200 173267.5 1
  83.000 69307.0 1
  83.900 39604.0 1
  92.000 103960.5 1
  93.100 8376246.0 13
  94.100 29703.0 1
  98.700 153465.5 1
  99.300 24752.5 1
  100.000 39604.0 1
  104.100 44554.5 1
  105.500 762377.0 1
  106.000 124133787.5 193
  107.200 74257.5 1
  108.100 143564.5 1
  109.900 183168.5 1
  112.300 148515.0 1
  117.000 54455.5 1
  118.000 39604.0 1
  120.200 104599114.5 163
  121.300 642426385.0 999
  122.800 34653.5 1
  134.100 19802.0 1
  148.300 44554.5 1
  150.400 19802.0 1
  156.400 34653.5 1
  157.900 14851.5 1
  164.300 14851.5 1
  167.200 19802.0 1
  167.700 34653.5 1
  182.100 123762.5 1
  183.300 2955448.5 5
  184.300 9242583.5 14
  185.200 14851.5 1
  199.400 608911.5 1
  209.200 39604.0 1
  211.200 440594.5 1
  212.400 207921.0 1
  225.600 34653.5 1
  227.200 39514891.0 61
//