ACCESSION: MSBNK-Keio_Univ-KO003518
RECORD_TITLE: Metyrapone; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-004i-0390000000-26267f0728adaecc8890
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  69.200 168317.0 1
  79.300 153465.5 1
  92.100 44554.5 1
  93.100 168317.0 1
  99.000 89109.0 1
  99.800 24752.5 1
  105.100 89109.0 1
  106.000 4277232.0 6
  107.900 113861.5 1
  110.100 391089.5 1
  112.200 267327.0 1
  115.000 24752.5 1
  118.400 19802.0 1
  120.200 14153479.5 21
  121.300 266000266.0 396
  123.100 143564.5 1
  128.100 29703.0 1
  137.100 24752.5 1
  141.300 29703.0 1
  146.300 24752.5 1
  149.100 19802.0 1
  157.200 34653.5 1
  159.200 34653.5 1
  165.200 89109.0 1
  169.000 14851.5 1
  176.900 59406.0 1
  179.900 9901.0 1
  182.100 29703.0 1
  183.100 198020.0 1
  184.400 4950500.0 7
  192.300 29703.0 1
  192.700 69307.0 1
  195.200 237624.0 1
  198.400 54455.5 1
  199.500 1099011.0 2
  209.500 44554.5 1
  212.300 163366.5 1
  212.600 29703.0 1
  225.000 29703.0 1
  225.900 39604.0 1
  227.200 671713543.0 999
  228.000 29703.0 1
  433.800 9901.0 1
//