ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010638
RECORD_TITLE: (1S,2R,3E,7E,11E)-2,16,19-TRIHYDROXYCEMBRA-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$NAME: (1S,2R,3E,7E,11E)-2,16,19-TRIHYDROXYCEMBRA-3,7,11,15-TETRAENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: OCC(C1)=C([H])CCC(C)=C([H])C([H])(O)C([H])(CCC(C)=C([H])C1)C(C)=CO
CH$IUPAC: InChI=1S/C20H32O3/c1-15-6-4-8-18(14-22)9-5-7-16(2)12-20(23)19(11-10-15)17(3)13-21/h6,9,12-13,19-23H,4-5,7-8,10-11,14H2,1-3H3/b15-6+,16-12+,17-13+,18-9+/t19-,20+/m0/s1
CH$LINK: INCHIKEY NOLQVIDYFVOCMG-BAOFUKJUSA-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$SPLASH: splash10-053u-9610000000-72a77984e941c764c873
PK$NUM_PEAK: 202
PK$PEAK: m/z int. rel.int.
  41 89 890
  42 9.9 99
  43 30.9 309
  44 0.43 4
  45 3.7 37
  47 28.4 284
  48 9.9 99
  49 1.48 15
  50 4.9 49
  51 3.7 37
  52 3.7 37
  53 4.81 48
  54 7.4 74
  55 99.99 999
  56 24.7 247
  57 1.73 17
  65 13.6 136
  66 11.1 111
  67 69.1 691
  68 4.07 41
  69 35.8 358
  70 6.2 62
  71 12.3 123
  77 3.33 33
  78 8.6 86
  79 66.7 667
  80 16 160
  81 7.16 72
  82 17.3 173
  83 82.7 827
  84 80 800
  85 5.67 57
  86 32 320
  87 11 110
  88 3.7 37
  91 4.07 41
  92 16 160
  93 84 840
  94 19 190
  95 3.5 35
  96 11 110
  97 20 200
  98 7.4 74
  99 0.49 5
  103 6.2 62
  104 3.7 37
  105 43 430
  106 1.73 17
  107 40.7 407
  108 19.8 198
  109 26 260
  110 0.99 10
  111 7.4 74
  112 3.7 37
  113 2.5 25
  115 0.62 6
  116 3.7 37
  117 13.6 136
  118 6.2 62
  119 4.07 41
  120 14.8 148
  121 34.8 348
  122 15.4 154
  123 1.48 15
  124 7.4 74
  125 6.2 62
  126 2.5 25
  127 0.25 3
  128 3.1 31
  129 6.2 62
  130 3.7 37
  131 1.73 17
  132 11.1 111
  133 37 370
  134 26 260
  135 4.69 47
  136 17.3 173
  137 12.3 123
  138 4.9 49
  139 0.37 4
  141 2.5 25
  142 2.5 25
  143 7.4 74
  144 0.49 5
  145 21 210
  146 8.6 86
  147 16 160
  148 0.99 10
  149 16 160
  150 13.6 136
  151 6.2 62
  152 0.43 4
  153 3.7 37
  154 2.5 25
  155 2.5 25
  156 0.25 3
  157 8.6 86
  158 4.9 49
  159 11.1 111
  160 0.62 6
  161 12.3 123
  162 8.6 86
  163 8.6 86
  164 0.25 3
  165 3.1 31
  166 2.1 21
  167 3.7 37
  168 0.19 2
  169 2.5 25
  170 1.2 12
  171 6.2 62
  172 0.49 5
  173 11 110
  174 6.2 62
  175 14.8 148
  176 0.49 5
  177 3.7 37
  178 2.5 25
  179 1.9 19
  181 0.19 2
  182 1.2 12
  183 3.1 31
  184 2.5 25
  185 0.86 9
  186 3.7 37
  187 8.6 86
  188 4.9 49
  189 0.74 7
  190 5 50
  191 5 50
  192 5 50
  193 0.25 3
  197 2.5 25
  198 2.5 25
  199 4.9 49
  200 0.62 6
  201 10 100
  202 4.5 45
  203 6.8 68
  204 0.31 3
  205 3.1 31
  211 1.9 19
  212 1.2 12
  213 0.31 3
  214 2 20
  215 2.5 25
  216 2.5 25
  217 0.25 3
  218 7.4 74
  219 6.2 62
  220 5 50
  221 0.37 4
  227 3.1 31
  228 2.5 25
  229 2.5 25
  230 0.25 3
  231 1.9 19
  232 1.9 19
  233 2.5 25
  234 0.31 3
  235 1.9 19
  236 2.5 25
  237 1.9 19
  238 0.12 1
  239 1.2 12
  240 1.2 12
  241 3.7 37
  242 0.2 2
  243 2 20
  244 1.2 12
  245 1.2 12
  246 0.12 1
  247 1.2 12
  251 2.5 25
  252 1.2 12
  253 0.25 3
  254 1.9 19
  255 3.7 37
  256 3.7 37
  257 0.25 3
  258 1.2 12
  259 2.5 25
  269 3.7 37
  271 0.37 4
  272 1.9 19
  273 3.7 37
  274 1.9 19
  275 0.49 5
  276 3.7 37
  284 6.2 62
  285 3.7 37
  286 0.12 1
  287 3.7 37
  288 1.2 12
  289 2.5 25
  302 0.99 10
  303 3.7 37
  304 3.7 37
  305 1.2 12
  320 0.49 5
  321 1.9 19
  322 1.2 12
//