ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011899
RECORD_TITLE: 5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE; 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$NAME: 5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE
CH$NAME: DIMEDONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₂O₂
CH$EXACT_MASS: 140.08373
CH$SMILES: O=C(C1)CC(C)(C)CC(=O)1
CH$IUPAC: InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
CH$LINK: CAS 126-81-8
CH$LINK: NIKKAJI J2.014A
CH$LINK: INCHIKEY BADXJIPKFRBFOT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021987

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$SPLASH: splash10-053u-9100000000-b54edab4c125238cb5cb
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  15 1.86 19
  18 1.21 12
  26 1.73 17
  27 13.7 137
  28 6.18 62
  29 9.65 97
  38 2.05 21
  39 22.39 224
  40 5 50
  41 29.56 296
  42 18.57 186
  43 11.45 115
  50 1.92 19
  51 2.96 30
  52 1.26 13
  53 6.45 65
  54 2.67 27
  55 43.93 439
  56 55 550
  57 3.4 34
  67 1.31 13
  69 5.51 55
  70 18.39 184
  71 1.05 11
  82 1.62 16
  83 99.99 999
  84 16.34 163
  85 1.01 10
  97 11.89 119
  112 23.14 231
  113 1.73 17
  125 3.38 34
  140 35.98 360
  141 3.61 36
//