ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010662
RECORD_TITLE: (1S,2S,3E,7S,8R,11S,12Z)-7-ACETOXY-2,17-DIHYDROXY-8,11-EPIDIOXYCEMBRA-3,12,15-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$NAME: (1S,2S,3E,7S,8R,11S,12Z)-7-ACETOXY-2,17-DIHYDROXY-8,11-EPIDIOXYCEMBRA-3,12,15-TRIENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₄O₆
CH$EXACT_MASS: 394.23554
CH$SMILES: OCC(=C)C([H])(C1)C([H])(O)C([H])=C(C)CCC([H])(OC(C)=O)C(C)(C2)OOC([H])(C2)C(C)=C([H])1
CH$IUPAC: InChI=1S/C22H34O6/c1-14-6-9-21(26-17(4)24)22(5)11-10-20(27-28-22)15(2)7-8-18(16(3)13-23)19(25)12-14/h7,12,18-21,23,25H,3,6,8-11,13H2,1-2,4-5H3/b14-12+,15-7-/t18-,19-,20?,21-,22+/m0/s1
CH$LINK: INCHIKEY PAOCQIUKPAMWJR-GPLAYYROSA-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$SPLASH: splash10-0006-9400000000-2a0ef2b7141814349ed0
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  40 2.4 24
  41 23.2 232
  42 3.2 32
  43 99.99 999
  44 4 40
  45 3.6 36
  47 2 20
  50 0.12 1
  51 2.4 24
  52 1.6 16
  53 9.6 96
  54 0.32 3
  55 20.8 208
  56 4 40
  57 6.4 64
  58 0.16 2
  59 1.2 12
  60 1.6 16
  61 1.2 12
  65 0.4 4
  66 2.4 24
  67 9.6 96
  68 3.2 32
  69 0.88 9
  70 1.6 16
  71 9.6 96
  72 1.2 12
  77 0.88 9
  78 3.2 32
  79 15.5 155
  80 4.8 48
  81 2.48 25
  82 7.2 72
  83 12.8 128
  84 16 160
  85 0.56 6
  86 1.6 16
  87 1.6 16
  91 14 140
  92 0.36 4
  93 13.6 136
  94 3.2 32
  95 16.8 168
  96 0.44 4
  97 11.2 112
  98 2 20
  99 20.8 208
  100 0.24 2
  101 2.8 28
  103 1.6 16
  105 8.4 84
  106 0.4 4
  107 12.4 124
  108 5.6 56
  109 10.4 104
  110 0.32 3
  111 4.8 48
  112 1.2 12
  113 2.4 24
  115 0.16 2
  117 2.8 28
  118 2 20
  119 4.8 48
  120 0.28 3
  121 6.4 64
  122 2.8 28
  123 4 40
  124 0.24 2
  125 2.8 28
  126 1.6 16
  127 5.6 56
  128 0.2 2
  130 1.2 12
  131 4 40
  132 2.4 24
  133 0.48 5
  134 2.8 28
  135 6.8 68
  136 5.6 56
  137 0.32 3
  138 1.6 16
  139 2 20
  141 1.2 12
  142 0.12 1
  143 1.6 16
  144 1.2 12
  145 3.2 32
  146 0.16 2
  147 4.4 44
  148 2.8 28
  149 5.2 52
  150 0.2 2
  151 2 20
  152 1.6 16
  153 8.8 88
  154 0.2 2
  155 2 20
  157 1.2 12
  159 1.6 16
  161 0.16 2
  162 1.6 16
  163 1.6 16
  164 1.2 12
  165 0.16 2
  167 1.2 12
  169 3.2 32
  175 1.6 16
  189 0.16 2
  190 1.2 12
  191 1.2 12
  193 1.2 12
  207 0.17 2
  208 0.8 8
  209 0.5 5
  213 1.1 11
  214 0.03 0
  215 0.5 5
  225 0.5 5
  253 0.6 6
  316 0.05 1
  358 0.2 2
  376 0.5 5
  394 0.3 3
//