ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008946
RECORD_TITLE: 2,4-DIMETHYLCYCLOPENTANONE (2,5,5-D3); 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$NAME: 2,4-DIMETHYLCYCLOPENTANONE (2,5,5-D3)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H12O
CH$EXACT_MASS: 112.08882
CH$SMILES: CC(C1)C([2H])([2H])C(=O)C([2H])(C)1
CH$IUPAC: InChI=1S/C7H12O/c1-5-3-6(2)7(8)4-5/h5-6H,3-4H2,1-2H3/i4D2,6D
CH$LINK: INCHIKEY UKJQTRVEZWBIRE-HRMNUFNHSA-N
AC$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: splash10-0006-9000000000-0f23aa9b94bc89b92ec5
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  26 2.1 21
  27 15.6 156
  28 23 230
  29 1.49 15
  30 9.3 93
  31 4.1 41
  37 1.2 12
  38 0.27 3
  39 20 200
  40 28.9 289
  41 33.6 336
  42 5.15 52
  43 99.99 999
  44 80.4 804
  45 11.2 112
  46 0.12 1
  50 1.2 12
  51 2.5 25
  52 2.6 26
  53 0.31 3
  54 4.8 48
  55 9.7 97
  56 40.1 401
  57 3.03 30
  58 18.7 187
  59 3.6 36
  66 1.5 15
  67 0.16 2
  68 2.9 29
  69 28.3 283
  70 88.1 881
  71 2.75 28
  72 17.9 179
  73 2.6 26
  80 1 10
  81 0.2 2
  82 2 20
  83 1 10
  84 1.5 15
  85 0.65 7
  86 13.4 134
  87 3.7 37
  95 1 10
  96 0.44 4
  97 2.2 22
  98 1.7 17
  99 4.2 42
  100 3.09 31
  101 2.6 26
  113 1.5 15
  114 7 70
  115 4.99 50
  116 5 50
//
