ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006014
RECORD_TITLE: ISOPULEGYL ACETATE(EQUATORIAL); 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$NAME: ISOPULEGYL ACETATE(EQUATORIAL)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₀O₂
CH$EXACT_MASS: 196.14633
CH$SMILES: CC(=O)OC(C1)C(CCC(C)1)C(C)=C
CH$IUPAC: InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m1/s1
CH$LINK: INCHIKEY HLHIVJRLODSUCI-ADEWGFFLSA-N
CH$LINK: COMPTOX DTXSID60904398

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$SPLASH: splash10-0006-9300000000-cba940c1d1f1aaf19f8e
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  15 3.48 35
  28 1.24 12
  29 8.22 82
  30 0.16 2
  31 0.44 4
  32 0.27 3
  38 0.24 2
  39 9.74 97
  40 2.31 23
  41 23.22 232
  42 2.27 23
  43 99.99 999
  44 2.3 23
  45 0.41 4
  50 0.26 3
  51 1.18 12
  52 0.87 9
  53 7.15 72
  54 1.42 14
  55 12.71 127
  56 2.71 27
  57 1.3 13
  58 0.4 4
  59 0.38 4
  61 0.36 4
  62 0.27 3
  65 1.74 17
  66 1.16 12
  67 9.5 95
  68 9.09 91
  69 12.33 123
  70 1.26 13
  71 4.54 45
  72 0.47 5
  77 3.21 32
  78 0.89 9
  79 10.24 102
  80 9.24 92
  81 28.31 283
  82 4.27 43
  83 2.55 26
  84 3.15 32
  85 2.27 23
  86 0.33 3
  91 2.52 25
  92 4.83 48
  93 23.86 239
  94 13.69 137
  95 8.33 83
  96 1.44 14
  97 4.15 42
  98 1.7 17
  99 0.5 5
  101 0.29 3
  105 0.95 10
  106 0.4 4
  107 5.66 57
  108 7.77 78
  109 8.83 88
  110 2.23 22
  111 2.8 28
  112 1.5 15
  113 0.41 4
  115 0.1 1
  119 0.29 3
  120 1.02 10
  121 23.51 235
  122 2.52 25
  123 1.28 13
  124 0.26 3
  125 0.39 4
  134 0.48 5
  135 2.59 26
  136 42.96 430
  137 5.21 52
  138 1.44 14
  139 2.14 21
  140 0.24 2
  145 0.49 5
  152 0.41 4
  153 0.67 7
  154 0.9 9
  163 0.65 7
  196 2.27 23
  197 0.34 3
//