ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008947
RECORD_TITLE: 2,2,4-TRIMETHYLCYCLOPENTANONE (5,5-D2); 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$NAME: 2,2,4-TRIMETHYLCYCLOPENTANONE (5,5-D2)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H14O
CH$EXACT_MASS: 126.10447
CH$SMILES: CC(C1)C([2H])([2H])C(=O)C(C)(C)1
CH$IUPAC: InChI=1S/C8H14O/c1-6-4-7(9)8(2,3)5-6/h6H,4-5H2,1-3H3/i4D2
CH$LINK: INCHIKEY PJXIBUIXCXSNCM-APZFVMQVSA-N
AC$INSTRUMENT: HITACHI RMU-6M
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: splash10-0a4i-9100000000-85a74e1774e66f35c46f
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  27 9.8 98
  28 5.5 55
  29 6.9 69
  30 0.2 2
  31 1.1 11
  38 1.2 12
  39 16.1 161
  40 0.86 9
  41 36.1 361
  42 9.8 98
  43 9.2 92
  44 0.84 8
  45 1.8 18
  51 1.5 15
  52 1 10
  53 0.27 3
  54 2 20
  55 9.6 96
  56 99.99 999
  57 1.37 14
  58 3.7 37
  67 2.5 25
  68 1.2 12
  69 1.36 14
  70 14.2 142
  71 1.7 17
  72 1.6 16
  73 0.23 2
  82 10.7 107
  83 13.1 131
  84 6.8 68
  85 0.36 4
  94 1.4 14
  95 4.1 41
  99 1.6 16
  109 0.11 1
  110 4.4 44
  112 4.7 47
  113 21.3 213
  114 0.18 2
  127 3.1 31
  128 18.5 185
  129 1.7 17
//
