ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011907
RECORD_TITLE: 2-METHYL-1,2-DI-3-PYRIDYL-1-PROPANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 2-METHYL-1,2-DI-3-PYRIDYL-1-PROPANONE
CH$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$LINK: INCHIKEY FJLBFSROUSIWMA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1023314

AC$INSTRUMENT: HITACHI M-2500
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-05di-8930000000-51278af0b7707c808df8
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  18 1.58 16
  26 1 10
  27 3.64 36
  28 2.65 27
  38 1.04 10
  39 9.21 92
  40 1.14 11
  41 9.79 98
  50 7.21 72
  51 28.51 285
  52 7.62 76
  53 4.5 45
  63 2.53 25
  65 8.55 86
  66 1.14 11
  75 1.1 11
  76 1.6 16
  77 8.79 88
  78 41.31 413
  79 9.78 98
  80 9 90
  91 5.59 56
  92 43.56 436
  93 4.8 48
  104 8.96 90
  105 2.73 27
  106 83.63 836
  107 6.13 61
  117 2.25 23
  118 6.57 66
  119 4.62 46
  120 99.99 999
  121 9.47 95
  226 77.04 770
  227 12.96 130
  228 1.13 11
//