ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004605
RECORD_TITLE: (2E,6E,10E)-1-(2ALPHA-ISOPROPYL-5BETA-METHYLCYCLOHEXOXYACETYLOXY)-14-ISOPROPENYL-3,7,11-TRIMETHYLCYCLOTETRADECATRIENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KATO T, DEPT. OF CHEM., FAC. OF SCI., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: (2E,6E,10E)-1-(2ALPHA-ISOPROPYL-5BETA-METHYLCYCLOHEXOXYACETYLOXY)-14-ISOPROPENYL-3,7,11-TRIMETHYLCYCLOTETRADECATRIENE
CH$NAME: TRANS-2-MENTHOXYACETYLOXY-NEOCEMBRENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₂H₅₂O₃
CH$EXACT_MASS: 484.39165
CH$SMILES: C(C2([H])C)C(C(CC2)(C(C)C)[H])OCC(=O)OC(C=1[H])([H])C(C(C)=C)([H])CCC(C)=C([H])CCC(C)=C([H])CCC1C
CH$IUPAC: InChI=1S/C32H52O3/c1-22(2)28-18-16-27(8)19-30(28)34-21-32(33)35-31-20-26(7)14-10-12-24(5)11-9-13-25(6)15-17-29(31)23(3)4/h12-13,20,22,27-31H,3,9-11,14-19,21H2,1-2,4-8H3/b24-12+,25-13+,26-20+/t27-,28+,29+,30?,31-/m1/s1
CH$LINK: INCHIKEY BUSOZEVHMMWLRH-XURRZXJESA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-05cr-6910000000-c179fb8f08a136947f01
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  17 3.7 37
  18 44.6 446
  28 69.7 697
  29 0.2 2
  32 25.7 257
  40 2.9 29
  41 3.8 38
  43 0.75 8
  44 4.3 43
  55 27.5 275
  56 4.4 44
  57 1.44 14
  60 2.1 21
  67 22.8 228
  68 14.6 146
  69 1.98 20
  70 4.3 43
  71 12.1 121
  73 2.7 27
  79 1.46 15
  80 7.8 78
  81 99.99 999
  82 27.7 277
  83 2.18 22
  84 6.5 65
  85 3.3 33
  91 11 110
  92 0.54 5
  93 54.7 547
  94 15.5 155
  95 60.4 604
  96 2.34 23
  97 8.1 81
  99 2.9 29
  105 31.1 311
  106 1.68 17
  107 22.3 223
  108 13.5 135
  109 34.9 349
  110 0.84 8
  111 4.9 49
  112 2.9 29
  117 6.8 68
  118 0.34 3
  119 72.7 727
  120 31.1 311
  121 27.1 271
  122 0.62 6
  123 46.9 469
  124 3 30
  129 44.8 448
  130 0.6 6
  131 20.8 208
  132 10.8 108
  133 67.1 671
  134 4.34 43
  135 15.9 159
  136 7.3 73
  137 8.2 82
  138 4.28 43
  139 9.8 98
  143 6.1 61
  144 5.3 53
  145 3.33 33
  146 16.3 163
  147 14 140
  148 11.4 114
  149 1.02 10
  150 2.3 23
  155 8.5 85
  156 2.2 22
  157 1.31 13
  158 6.7 67
  159 83.6 836
  160 30.1 301
  161 1.28 13
  162 5.4 54
  163 2.7 27
  171 5.8 58
  172 0.39 4
  173 21 210
  174 6.4 64
  175 6.5 65
  176 0.38 4
  177 3.4 34
  185 19.4 194
  186 5.4 54
  187 2.22 22
  188 5.4 54
  189 6.7 67
  190 2 20
  199 1.68 17
  200 4.9 49
  201 8.2 82
  202 4 40
  213 0.68 7
  214 3.6 36
  215 5.9 59
  227 7.4 74
  229 0.26 3
  241 2.6 26
  242 2.9 29
  255 27.3 273
  256 0.52 5
  270 46.5 465
  271 12.8 128
  272 2.9 29
//