ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010630
RECORD_TITLE: (1R,2E,4R,7E,11E)-4-HYDROXYCEMBRA-2,7,11-TRIENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: EGUCHI S, FAC. OF SCIENCE, HIROSHIMA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: (1R,2E,4R,7E,11E)-4-HYDROXYCEMBRA-2,7,11-TRIENE
CH$NAME: THUMBERGOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₄O
CH$EXACT_MASS: 290.26097
CH$SMILES: CC(C1)=C([H])CCC(C)(O)C([H])=C([H])C([H])(CCC(C)=C([H])C1)C(C)C
CH$IUPAC: InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9+/t19-,20-/m1/s1
CH$LINK: INCHIKEY YAPXSYXFLHDPCK-NANKYBSHSA-N

AC$INSTRUMENT: HITACHI RMU-6L
AC$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$SPLASH: splash10-05nf-8910000000-e35700664c11c3200a43
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  41 79.2 792
  42 5.6 56
  43 86.1 861
  45 0.42 4
  47 4.2 42
  53 22.2 222
  54 5.6 56
  55 6.39 64
  56 5.6 56
  57 19.4 194
  58 2.8 28
  59 0.42 4
  65 9.7 97
  66 2.8 28
  67 51.4 514
  68 1.94 19
  69 58.3 583
  70 8.3 83
  71 36.1 361
  72 0.28 3
  77 18.1 181
  78 5.6 56
  79 41.7 417
  80 1.67 17
  81 99.99 999
  82 20.8 208
  83 19.4 194
  84 0.83 8
  85 11.1 111
  91 23.6 236
  92 8.3 83
  93 5.83 58
  94 19.4 194
  95 55.6 556
  96 13.9 139
  97 3.33 33
  98 6.9 69
  99 2.8 28
  105 34.7 347
  106 0.97 10
  107 55.6 556
  108 27.8 278
  109 61.1 611
  110 1.11 11
  111 12.5 125
  119 31.9 319
  120 13.9 139
  121 6.11 61
  122 18.1 181
  123 37.5 375
  124 11.1 111
  125 1.25 13
  126 9.7 97
  127 2.8 28
  131 8.3 83
  132 0.45 5
  133 33.3 333
  134 23.6 236
  135 43 430
  136 3.19 32
  137 27.8 278
  138 8.3 83
  139 19.4 194
  140 0.47 5
  145 11.1 111
  146 6.9 69
  147 41.7 417
  148 2.08 21
  149 33.3 333
  150 13.9 139
  151 12.5 125
  152 0.56 6
  153 2.8 28
  159 13.9 139
  160 6.9 69
  161 2.78 28
  162 12.5 125
  163 19.4 194
  164 13.9 139
  165 0.97 10
  166 2.8 28
  173 13.9 139
  174 2.8 28
  175 0.97 10
  176 5.6 56
  177 12.5 125
  178 2.8 28
  179 0.42 4
  187 14 140
  188 6.9 69
  189 29.2 292
  190 1.25 13
  191 11.1 111
  192 1.4 14
  201 9.7 97
  202 0.68 7
  203 6.9 69
  204 5.6 56
  205 8.3 83
  206 0.28 3
  207 9.6 96
  208 2.1 21
  215 6.9 69
  216 0.14 1
  217 5.5 55
  218 1.4 14
  219 5.6 56
  229 2.78 28
  230 9.7 97
  231 1.4 14
  232 6.9 69
  233 0.13 1
  247 12.5 125
  248 2 20
  257 11.1 111
  258 0.15 2
  272 26.4 264
  273 8.3 83
  275 4.2 42
  276 0.14 1
  289 9.7 97
  290 1.5 15
//