ACCESSION: MSBNK-Keio_Univ-KO003521
RECORD_TITLE: Metyrapone; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-05fr-1900000000-4becb55b9b4a151284ab
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  51.900 24752.5 1
  54.900 24752.5 1
  65.200 29703.0 1
  67.100 89109.0 1
  68.900 99010.0 1
  77.000 490099.5 2
  78.200 1207922.0 6
  79.200 32663399.0 166
  80.200 2866339.5 15
  82.900 14851.5 1
  91.200 326733.0 2
  91.900 2222774.5 11
  93.100 9430702.5 48
  95.000 74257.5 1
  96.200 297030.0 2
  98.700 14851.5 1
  101.200 14851.5 1
  103.000 217822.0 1
  104.000 509901.5 3
  105.500 1321783.5 7
  106.200 177173444.5 901
  107.600 24752.5 1
  110.300 282178.5 1
  117.100 94059.5 1
  118.200 722773.0 4
  120.200 196515048.0 999
  121.300 14435658.0 73
  130.300 34653.5 1
  133.700 39604.0 1
  141.900 24752.5 1
  142.700 34653.5 1
  153.800 14851.5 1
  155.900 49505.0 1
  166.500 113861.5 1
  167.500 79208.0 1
  168.400 445545.0 2
  168.700 59406.0 1
  169.400 39604.0 1
  181.100 99010.0 1
  183.100 2821785.0 14
  184.500 49505.0 1
  193.300 34653.5 1
  194.100 39604.0 1
  195.600 39604.0 1
  196.500 59406.0 1
  197.500 59406.0 1
  211.100 94059.5 1
//