ACCESSION: MSBNK-Keio_Univ-KO003520
RECORD_TITLE: Metyrapone; 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 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 40 V

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

PK$SPLASH: splash10-05fr-0900000000-7aca9c1d7ea794878775
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  67.000 29703.0 1
  68.800 89109.0 1
  72.100 39604.0 1
  77.900 143564.5 1
  79.100 22420814.5 79
  80.200 1049506.0 4
  83.100 34653.5 1
  91.300 59406.0 1
  91.800 623763.0 2
  93.100 18108929.0 64
  95.100 24752.5 1
  96.200 64356.5 1
  98.700 44554.5 1
  100.700 24752.5 1
  103.100 44554.5 1
  104.300 133663.5 1
  105.500 1767328.5 6
  106.100 284183452.5 999
  108.100 118812.0 1
  110.000 113861.5 1
  112.300 39604.0 1
  117.100 89109.0 1
  118.100 153465.5 1
  120.200 270693340.0 952
  121.300 176510077.5 620
  133.800 44554.5 1
  142.000 19802.0 1
  156.000 39604.0 1
  166.300 99010.0 1
  168.400 108911.0 1
  169.300 123762.5 1
  183.100 6029709.0 21
  184.300 1183169.5 4
  193.900 24752.5 1
  195.300 54455.5 1
  197.600 34653.5 1
  210.600 24752.5 1
  211.300 732674.0 3
  227.500 331683.5 1
//