ACCESSION: MSBNK-Keio_Univ-KO009044
RECORD_TITLE: Metyrapone; LC-ESI-IT; MS2; m/z: 227; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65

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

PK$SPLASH: splash10-00di-0900000000-ebc70b90c01f86b98551
PK$ANNOTATION: m/z struct. num formula mass
  120.1 1 1 C8H10N 120.08132
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  78.1 591.75 1
  79.1 7448.76 3
  80.1 2365.58 1
  93.1 24234.12 10
  96.0 543.50 1
  97.1 1006.45 1
  106.1 248600.93 100
  107.1 377.95 1
  108.1 1222.49 1
  110.0 2616.50 1
  111.1 186.74 1
  112.1 111.45 1
  113.0 874.51 1
  115.1 336.91 1
  120.1 238695.59 96
  121.1 2477076.00 999
  122.1 4792.95 2
  123.2 800.94 1
  125.3 728.37 1
  126.2 293.49 1
  129.2 240.36 1
  130.1 96.73 1
  131.3 404.90 1
  138.0 899.96 1
  138.7 248.76 1
  141.1 102.65 1
  142.0 635.56 1
  148.1 1396.32 1
  152.1 371.56 1
  158.1 652.16 1
  164.0 855.21 1
  168.9 1513.66 1
  170.8 812.42 1
  174.1 841.57 1
  181.4 2904.32 1
  182.1 231.26 1
  183.1 3152.75 1
  184.1 54058.65 22
  187.1 1287.35 1
  188.2 129.89 1
  191.1 698.59 1
  198.2 839.24 1
  199.1 21823.95 9
  209.1 3733.66 2
  210.1 1025.24 1
  211.6 298.31 1
  226.1 2237.18 1
  227.1 255546.17 103
  245.3 194.31 1
//