ACCESSION: MSBNK-Keio_Univ-KO009045
RECORD_TITLE: Metyrapone; LC-ESI-IT; MS3; m/z: 227/121; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M111
COMMENT: [MS2] KO009044

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$LINK: PUBCHEM 9414
CH$LINK: INCHIKEY FJLBFSROUSIWMA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1023314

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 227/121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0900000000-8db06fa860d65ae5d29a
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  79.1 100.38 10
  80.1 6.15 1
  92.0 10.46 1
  93.1 1018.24 101
  94.0 4.69 1
  103.1 4.92 1
  106.1 10076.02 999
  107.1 143.07 14
  107.7 1.92 1
  109.0 7.00 1
  110.1 2.23 1
  120.1 43.46 4
  121.1 130.46 13
  122.3 14.61 1
  153.1 1.77 1
  158.1 2.00 1
  187.2 2.15 1
//