ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006017
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 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-000f-9700000000-2ac8659513735c5f1608
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  42 0.24 2
  43 77.36 774
  44 1.8 18
  53 0.38 4
  54 0.24 2
  55 5.62 56
  56 1.98 20
  57 1.22 12
  58 0.47 5
  59 0.62 6
  61 0.4 4
  67 3.82 38
  68 9.21 92
  69 12.16 122
  70 1.51 15
  71 5.13 51
  72 1 10
  77 0.24 2
  78 0.38 4
  79 8.46 85
  80 16.69 167
  81 45.95 460
  82 6.86 69
  83 2.91 29
  84 4.71 47
  85 3.44 34
  86 0.4 4
  91 0.6 6
  92 9.9 99
  93 40.73 407
  94 26.08 261
  95 12.61 126
  96 2.11 21
  97 5.95 60
  98 3 30
  99 0.84 8
  100 0.22 2
  101 0.87 9
  105 0.4 4
  106 0.44 4
  107 35.43 354
  108 14.61 146
  109 12.61 126
  110 3.6 36
  111 4.53 45
  112 2.66 27
  113 0.69 7
  120 1.8 18
  121 46.02 460
  122 4.62 46
  123 2.11 21
  124 0.62 6
  125 0.84 8
  134 0.93 9
  135 5.22 52
  136 99.99 999
  137 12.23 122
  138 3.13 31
  139 3.95 40
  140 0.44 4
  145 0.91 9
  152 0.84 8
  153 1.49 15
  154 1.89 19
  163 1.09 11
  196 4.84 48
  197 0.69 7
//