ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010659
RECORD_TITLE: (1S,2S,3E,7S,8R,11S,12Z)-7-ACETOXY-8,11-DIHYDROXYCEMBRA-3,12,15-TRIEN-17,2-OLIDE; 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$NAME: (1S,2S,3E,7S,8R,11S,12Z)-7-ACETOXY-8,11-DIHYDROXYCEMBRA-3,12,15-TRIEN-17,2-OLIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₂O₆
CH$EXACT_MASS: 392.21989
CH$SMILES: CC(=O)OC([H])(C1)C(C)(O)CCC([H])(O)C(C)=C([H])CC([H])(C(=C)2)C([H])(OC(=O)2)C([H])=C(C)C1
CH$IUPAC: InChI=1S/C22H32O6/c1-13-6-9-20(27-16(4)23)22(5,26)11-10-18(24)14(2)7-8-17-15(3)21(25)28-19(17)12-13/h7,12,17-20,24,26H,3,6,8-11H2,1-2,4-5H3/b13-12+,14-7-/t17-,18-,19-,20-,22+/m0/s1
CH$LINK: INCHIKEY XRJDKHSLEVYNJE-SNTVFBAHSA-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$SPLASH: splash10-0006-9620000000-66762f541a6d54ace060
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
  40 1.6 16
  41 18.5 185
  42 2 20
  43 99.99 999
  44 4 40
  45 4 40
  47 4 40
  48 0.16 2
  49 1.5 15
  51 1.5 15
  53 8.9 89
  54 0.2 2
  55 25 250
  56 2.8 28
  57 6.5 65
  58 0.16 2
  59 1.2 12
  61 1.6 16
  65 4 40
  66 0.2 2
  67 8.1 81
  68 2.4 24
  69 7.7 77
  70 0.16 2
  71 8.9 89
  72 1.6 16
  73 1.5 15
  77 0.97 10
  78 2.8 28
  79 13.3 133
  80 4.4 44
  81 1.53 15
  82 4 40
  83 10.9 109
  84 5.6 56
  85 0.73 7
  86 1.5 15
  87 1.6 16
  91 14.5 145
  92 0.36 4
  93 11.7 117
  94 6.5 65
  95 15.3 153
  96 0.4 4
  97 5.6 56
  98 2 20
  99 12.1 121
  100 0.12 1
  103 2.4 24
  104 1.6 16
  105 12.1 121
  106 0.4 4
  107 8.1 81
  108 4 40
  109 7.3 73
  110 0.24 2
  111 4.4 44
  112 1.6 16
  113 2.8 28
  115 0.16 2
  116 1.2 12
  117 4.8 48
  118 3.2 32
  119 0.89 9
  120 4 40
  121 7.3 73
  122 5.6 56
  123 0.52 5
  124 2 20
  125 2.4 24
  127 1.6 16
  128 0.16 2
  129 2.4 24
  130 1.6 16
  131 6.5 65
  132 0.28 3
  133 7.3 73
  134 3.2 32
  135 4.8 48
  136 0.24 2
  137 4 40
  138 3.2 32
  139 2.4 24
  141 0.16 2
  143 2.4 24
  144 1.6 16
  145 5.6 56
  146 0.44 4
  147 6.5 65
  148 3.2 32
  149 4.8 48
  150 0.65 7
  151 4 40
  152 2 20
  153 2 20
  154 0.16 2
  155 2.4 24
  156 1.2 12
  157 2.8 28
  158 0.24 2
  159 4.4 44
  160 2.4 24
  161 4 40
  162 0.24 2
  163 4.8 48
  164 6.5 65
  165 2.4 24
  166 0.12 1
  167 2 20
  168 1.2 12
  169 1.6 16
  171 0.28 3
  172 1.6 16
  173 2.8 28
  174 1.6 16
  175 0.36 4
  176 4 40
  177 3.2 32
  178 2.4 24
  179 0.12 1
  181 1.2 12
  183 1.6 16
  184 1.2 12
  185 0.32 3
  186 1.6 16
  187 2.4 24
  188 1.6 16
  189 0.28 3
  190 2.4 24
  191 2 20
  192 1.6 16
  193 0.16 2
  194 2.8 28
  195 1.6 16
  197 1.6 16
  198 0.12 1
  199 2.4 24
  200 1.6 16
  201 2.9 29
  202 0.22 2
  203 4.6 46
  204 1.9 19
  205 2.7 27
  206 0.16 2
  207 1.1 11
  209 1.1 11
  211 1.6 16
  212 0.22 2
  213 2.4 24
  214 1.3 13
  215 2.9 29
  216 0.28 3
  217 3.1 31
  218 1.9 19
  219 2.4 24
  220 0.12 1
  221 1.5 15
  225 1.6 16
  227 1.6 16
  228 0.16 2
  229 2.4 24
  230 2.9 29
  231 4.3 43
  232 0.16 2
  233 1.9 19
  234 1.2 12
  235 1.2 12
  236 0.12 1
  241 1.6 16
  242 1.1 11
  243 1.7 17
  244 0.13 1
  245 1.3 13
  246 1.3 13
  247 1.3 13
  248 0.13 1
  249 2.3 23
  253 1.6 16
  254 1 10
  255 0.11 1
  256 1.6 16
  257 1.7 17
  259 1.3 13
  261 0.11 1
  268 1.3 13
  269 1.3 13
  270 1.3 13
  271 0.19 2
  272 1.1 11
  273 1 10
  281 1.6 16
  285 0.13 1
  286 1.7 17
  288 1.1 11
  289 1.2 12
  296 0.32 3
  297 1.6 16
  298 0.8 8
  299 1.6 16
  314 0.65 7
  315 1.9 19
  316 0.8 8
  317 0.6 6
  332 0.39 4
  333 1.3 13
  334 0.6 6
  356 1.6 16
  357 0.08 1
  374 3.2 32
  375 1.3 13
  392 1 10
//