ACCESSION: MSBNK-Keio_Univ-KO003517
RECORD_TITLE: Metyrapone; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-004i-0090000000-c89f837f188fa67fb821
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  69.000 198020.0 1
  80.600 19802.0 1
  83.400 34653.5 1
  100.300 24752.5 1
  105.100 99010.0 1
  106.200 227723.0 1
  110.200 316832.0 1
  111.900 227723.0 1
  120.100 509901.5 1
  121.300 3435647.0 2
  123.000 222772.5 1
  127.100 84158.5 1
  128.800 84158.5 1
  130.000 34653.5 1
  132.600 14851.5 1
  134.900 19802.0 1
  137.800 14851.5 1
  148.900 49505.0 1
  154.800 14851.5 1
  159.000 94059.5 1
  160.100 24752.5 1
  162.900 54455.5 1
  163.400 69307.0 1
  165.300 69307.0 1
  167.300 44554.5 1
  177.300 99010.0 1
  182.900 24752.5 1
  184.100 103960.5 1
  191.200 158416.0 1
  193.100 39604.0 1
  195.200 4163370.5 3
  209.200 306931.0 1
  210.200 618812.5 1
  213.300 351485.5 1
  227.200 1459382647.5 999
  245.200 282178.5 1
  397.700 44554.5 1
  439.600 24752.5 1
  461.300 9901.0 1
//