ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009871
RECORD_TITLE: 4-(2,4,4-TRIMETHYL-2-CYCLOHEXENE-1-YL)-4-OXO-2-BUTANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KURARAY CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: 4-(2,4,4-TRIMETHYL-2-CYCLOHEXENE-1-YL)-4-OXO-2-BUTANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H20O2
CH$EXACT_MASS: 208.14633
CH$SMILES: CC(=O)CC(=O)C(C1)C(C)=CC(C)(C)C1
CH$IUPAC: InChI=1S/C13H20O2/c1-9-8-13(3,4)6-5-11(9)12(15)7-10(2)14/h8,11H,5-7H2,1-4H3
CH$LINK: CAS 101529-26-4
CH$LINK: INCHIKEY VYSSESUTYQNLPY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00702517
AC$INSTRUMENT: JEOL JMS-D-300
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: splash10-0670-9400000000-b92b3dc492f1b46dcbbd
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  27 5 50
  28 5.5 55
  29 1.2 12
  32 4 40
  39 6.6 66
  40 1.2 12
  41 16.7 167
  42 3.3 33
  43 20 200
  53 10.3 103
  55 6.2 62
  56 6.8 68
  57 1.7 17
  65 4.5 45
  67 18.3 183
  68 85.5 855
  69 16.6 166
  71 3.8 38
  77 6.8 68
  79 8 80
  81 15.3 153
  82 11.6 116
  83 3 30
  85 99.99 999
  86 5.4 54
  87 4.2 42
  92 3.8 38
  93 6.8 68
  95 5.8 58
  96 6.2 62
  107 1.8 18
  108 4.2 42
  109 70 700
  110 7.8 78
  111 5 50
  119 3.3 33
  120 3.8 38
  122 4.2 42
  123 6.3 63
  124 40.3 403
  125 7 70
  133 1.2 12
  135 2 20
  137 6 60
  147 8.5 85
  150 7.9 79
  151 5.7 57
  159 2.8 28
  165 4 40
  193 14.6 146
  208 31.8 318
  209 5.2 52
//
