MassBank Record: KO003521

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Metyrapone; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: COMPTOX DTXSID1023314
CH$LINK: INCHIKEY FJLBFSROUSIWMA-UHFFFAOYSA-N
CH$LINK: KEGG C07205
CH$LINK: NIKKAJI J1.369B
CH$LINK: PUBCHEM SID:9414

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.
  51.9 24752.5 1.0
  54.9 24752.5 1.0
  65.2 29703.0 1.0
  67.1 89109.0 1.0
  68.9 99010.0 1.0
  77.0 490100.0 2.0
  78.2 1207920.0 6.0
  79.2 3.26634E7 166.0
  80.2 2866340.0 15.0
  82.9 14851.5 1.0
  91.2 326733.0 2.0
  91.9 2222770.0 11.0
  93.1 9430700.0 48.0
  95.0 74257.5 1.0
  96.2 297030.0 2.0
  98.7 14851.5 1.0
  101.2 14851.5 1.0
  103.0 217822.0 1.0
  104.0 509902.0 3.0
  105.5 1321780.0 7.0
  106.2 1.77172992E8 901.0
  107.6 24752.5 1.0
  110.3 282178.0 1.0
  117.1 94059.5 1.0
  118.2 722773.0 4.0
  120.2 1.96515008E8 999.0
  121.3 1.44357E7 73.0
  130.3 34653.5 1.0
  133.7 39604.0 1.0
  141.9 24752.5 1.0
  142.7 34653.5 1.0
  153.8 14851.5 1.0
  155.9 49505.0 1.0
  166.5 113862.0 1.0
  167.5 79208.0 1.0
  168.4 445545.0 2.0
  168.7 59406.0 1.0
  169.4 39604.0 1.0
  181.1 99010.0 1.0
  183.1 2821780.0 14.0
  184.5 49505.0 1.0
  193.3 34653.5 1.0
  194.1 39604.0 1.0
  195.6 39604.0 1.0
  196.5 59406.0 1.0
  197.5 59406.0 1.0
  211.1 94059.5 1.0
//