ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004606
RECORD_TITLE: (2E,6E,10E)-1-(2-OXA-3-OXO-4,7,7-TRIMETHYL-BICYCLO(2,2,1)HEPTANECARBONYLOXY)-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$NAME: (2E,6E,10E)-1-(2-OXA-3-OXO-4,7,7-TRIMETHYL-BICYCLO(2,2,1)HEPTANECARBONYLOXY)-14-ISOPROPENYL-3,7,11-TRIMETHYLCYCLOTETRADECATRIENE
CH$NAME: TRANS-2-CANPHANYLOXY-NEOCEMBRENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₄₄O₄
CH$EXACT_MASS: 468.32396
CH$SMILES: C(C2)(O1)(C(OC(C(C(C)=C)3)C([H])=C(C)CCC(=C(CCC(=C(CC3)C)[H])C)[H])=O)C(C(C)(C2)C1=O)(C)C
CH$IUPAC: InChI=1S/C30H44O4/c1-20(2)24-16-15-22(4)13-9-11-21(3)12-10-14-23(5)19-25(24)33-27(32)30-18-17-29(8,26(31)34-30)28(30,6)7/h12-13,19,24-25H,1,9-11,14-18H2,2-8H3/b21-12+,22-13+,23-19+
CH$LINK: INCHIKEY XPONBLPQQPCUGY-YISVINQMSA-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$SPLASH: splash10-0a4i-3910000000-9afadbd6d6cb51a7472b
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  17 1.6 16
  18 28 280
  28 42.8 428
  29 0.2 2
  32 11.4 114
  41 6 60
  43 9.3 93
  44 0.36 4
  55 27.3 273
  56 2 20
  57 3 30
  60 0.17 2
  67 18.6 186
  68 7.8 78
  69 17.6 176
  70 0.51 5
  73 1.9 19
  78 2 20
  79 12.1 121
  80 0.6 6
  81 40.1 401
  82 10.4 104
  83 34.6 346
  84 0.48 5
  85 1.8 18
  91 14.3 143
  92 8.7 87
  93 6.02 60
  94 14.2 142
  95 24.8 248
  96 4.6 46
  97 1.04 10
  105 39.2 392
  106 17.9 179
  107 38.3 383
  108 1.99 20
  109 71 710
  110 5.3 53
  111 9.7 97
  112 0.29 3
  117 6.2 62
  118 5.8 58
  119 77.3 773
  120 3.27 33
  121 36 360
  122 12.4 124
  123 8.3 83
  124 0.74 7
  125 22.2 222
  126 3.1 31
  127 8.3 83
  129 0.29 3
  130 1.7 17
  131 18.7 187
  132 16.1 161
  133 6.62 66
  134 45.2 452
  135 18 180
  136 8.5 85
  137 1.13 11
  139 19.9 199
  140 1.6 16
  143 3.8 38
  144 0.41 4
  145 33.2 332
  146 17 170
  147 22.5 225
  148 1.63 16
  149 10.6 106
  150 1.8 18
  151 1.7 17
  152 1.64 16
  153 3.8 38
  154 2.7 27
  155 1.9 19
  157 1.24 12
  158 6.7 67
  159 99.99 999
  160 27.8 278
  161 2.01 20
  162 5.8 58
  163 5.3 53
  164 3 30
  170 1.94 19
  171 8.5 85
  172 4.9 49
  173 17.2 172
  174 0.64 6
  175 10 100
  176 6.4 64
  177 3 30
  181 0.25 3
  185 18.2 182
  186 7.3 73
  187 21 210
  188 0.73 7
  189 9.9 99
  190 2.8 28
  199 14.8 148
  200 0.48 5
  201 9.4 94
  202 9.9 99
  203 2 20
  213 0.45 5
  214 4.4 44
  215 7.5 75
  216 1.7 17
  227 0.95 10
  228 4 40
  229 1.8 18
  241 4.1 41
  242 0.39 4
  255 24.8 248
  256 5.9 59
  270 52.2 522
  271 1.35 14
  469 1.6 16
//