ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010643
RECORD_TITLE: (1S,2R,3E,7E,11E)-2,17-DIHYDROXYCEMBRA-3,7,11,15-TETRAENE; 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$NAME: (1S,2R,3E,7E,11E)-2,17-DIHYDROXYCEMBRA-3,7,11,15-TETRAENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₂O₂
CH$EXACT_MASS: 304.24023
CH$SMILES: OCC(=C)C([H])(C1)C([H])(O)C([H])=C(C)CCC([H])=C(C)CCC([H])=C(C)C1
CH$IUPAC: InChI=1S/C20H32O2/c1-15-7-5-9-16(2)11-12-19(18(4)14-21)20(22)13-17(3)10-6-8-15/h8-9,13,19-22H,4-7,10-12,14H2,1-3H3/b15-8+,16-9+,17-13+/t19-,20+/m0/s1
CH$LINK: INCHIKEY VUIHPHBVTNHHIN-IDCFYYSISA-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$SPLASH: splash10-0006-9810000000-403afd883cdd4cd33dcc
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
  40 9.1 91
  41 99.99 999
  42 6.4 64
  43 2.7 27
  44 1.5 15
  45 2 20
  46 1 10
  47 0.38 4
  48 1.8 18
  49 0.9 9
  51 4.1 41
  52 0.29 3
  53 43.9 439
  54 5.8 58
  55 92.9 929
  56 1.23 12
  57 10.2 102
  58 1.2 12
  59 2 20
  60 0.06 1
  63 1.2 12
  65 12.9 129
  66 7.3 73
  67 6.32 63
  68 56.1 561
  69 49.1 491
  70 5.3 53
  71 0.91 9
  77 33 330
  78 7.3 73
  79 56 560
  80 1.5 15
  81 19.4 194
  83 28.4 284
  84 73.7 737
  85 1.14 11
  87 1.8 18
  89 1.5 15
  91 56 560
  92 1.9 19
  93 93 930
  94 21 210
  95 44 440
  96 1.1 11
  97 15.5 155
  98 2.6 26
  99 1.8 18
  103 0.38 4
  104 2.6 26
  105 45.6 456
  106 17.5 175
  107 5.6 56
  108 23.7 237
  109 40.4 404
  110 7.6 76
  111 0.73 7
  112 1.8 18
  113 0.6 6
  115 5.3 53
  116 0.29 3
  117 13.5 135
  118 4.1 41
  119 59.6 596
  120 1.46 15
  121 56.1 561
  122 19 190
  123 17.8 178
  124 0.56 6
  125 4.7 47
  126 4.1 41
  127 6.7 67
  128 0.35 4
  129 7.3 73
  130 2.9 29
  131 16.7 167
  132 1.08 11
  133 29.2 292
  134 33 330
  135 80.7 807
  136 1.69 17
  137 17.5 175
  138 5.8 58
  139 5.3 53
  140 0.12 1
  141 2.9 29
  142 2.9 29
  143 5.6 56
  144 0.35 4
  145 19 190
  146 6.7 67
  147 23.3 233
  148 1.17 12
  149 18.7 187
  150 18.2 182
  151 9.4 94
  152 0.35 4
  153 2.3 23
  154 0.9 9
  155 2.3 23
  156 0.2 2
  157 9.4 94
  158 3.5 35
  159 13.7 137
  160 0.58 6
  161 11.7 117
  162 7.3 73
  163 11.4 114
  164 0.53 5
  165 3.2 32
  166 1.2 12
  167 1.2 12
  168 0.09 1
  169 2.3 23
  170 1.5 15
  171 4.7 47
  172 0.23 2
  173 9.1 91
  174 3.2 32
  175 19 190
  176 0.79 8
  177 7.3 73
  178 2 20
  179 1.2 12
  180 0.09 1
  181 1.2 12
  182 1.8 18
  183 2.6 26
  184 0.15 2
  185 5.3 53
  186 2.6 26
  187 10.2 102
  188 0.35 4
  189 10.2 102
  190 3.2 32
  191 2.9 29
  192 0.15 2
  193 1.2 12
  195 0.6 6
  196 0.6 6
  197 0.29 3
  198 0.9 9
  199 2.9 29
  200 2 20
  201 0.41 4
  202 9.1 91
  203 10.2 102
  204 2.9 29
  205 0.35 4
  206 1.8 18
  207 1.2 12
  211 1.8 18
  212 0.12 1
  213 2.9 29
  214 0.9 9
  215 4.1 41
  216 0.2 2
  217 2.9 29
  218 2.3 23
  219 1.5 15
  220 0.12 1
  221 2 20
  222 1.5 15
  223 1.2 12
  225 0.15 2
  226 0.6 6
  227 1.2 12
  228 1.2 12
  229 0.29 3
  230 1.5 15
  231 1.8 18
  232 0.9 9
  240 0.09 1
  241 0.9 9
  242 0.6 6
  243 2.6 26
  244 0.15 2
  245 0.6 6
  253 2.9 29
  254 1.2 12
  255 0.53 5
  256 1.8 18
  257 2 20
  258 1.5 15
  260 0.03 0
  262 2 20
  263 0.6 6
  268 6.4 64
  269 0.18 2
  270 0.9 9
  271 5.8 58
  272 1.5 15
  273 0.5 5
  274 1.2 12
  286 40.4 404
  287 8.9 89
  288 0.61 6
  289 1.5 15
  304 2 20
  305 0.6 6
//