ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010646
RECORD_TITLE: (1S,2S,3E,7E,11E)-2,17-DIACETOXYCEMBRA-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$NAME: (1S,2S,3E,7E,11E)-2,17-DIACETOXYCEMBRA-3,7,11,15-TETRAENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₃₆O₄
CH$EXACT_MASS: 388.26136
CH$SMILES: CC(=O)OCC(=C)C([H])(C1)C([H])(OC(C)=O)C([H])=C(C)CCC([H])=C(C)CCC([H])=C(C)C1
CH$IUPAC: InChI=1S/C24H36O4/c1-17-9-7-11-18(2)13-14-23(20(4)16-27-21(5)25)24(28-22(6)26)15-19(3)12-8-10-17/h10-11,15,23-24H,4,7-9,12-14,16H2,1-3,5-6H3/b17-10+,18-11+,19-15+/t23-,24-/m0/s1
CH$LINK: INCHIKEY YBPOQSGQBJVMKO-QWTXQITRSA-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$SPLASH: splash10-0006-9610000000-3e81f5677e08974f7948
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  41 26.8 268
  42 3.1 31
  43 99.99 999
  44 0.24 2
  45 5.5 55
  53 12.5 125
  54 1.6 16
  55 2.36 24
  56 3.2 32
  57 3.2 32
  60 2.4 24
  65 0.47 5
  66 2.4 24
  67 17.3 173
  68 16.9 169
  69 0.87 9
  70 1.6 16
  71 2.4 24
  77 9.4 94
  78 0.31 3
  79 18.9 189
  80 4.7 47
  81 28.3 283
  82 0.47 5
  83 5.5 55
  84 18.9 189
  85 3.9 39
  91 1.97 20
  92 7.9 79
  93 19.7 197
  94 6.3 63
  95 1.1 11
  96 3.9 39
  97 3.1 31
  103 2.4 24
  104 0.16 2
  105 16.5 165
  106 7.1 71
  107 14.2 142
  108 0.63 6
  109 9.4 94
  110 2.4 24
  111 1.6 16
  115 0.24 2
  116 1.6 16
  117 7.9 79
  118 3.1 31
  119 2.36 24
  120 7.9 79
  121 11 110
  122 3.9 39
  123 0.31 3
  126 2.4 24
  127 1.6 16
  128 1.6 16
  129 0.39 4
  130 1.6 16
  131 7.9 79
  132 10.2 102
  133 1.73 17
  134 12.6 126
  135 14.2 142
  136 3.9 39
  137 0.24 2
  143 3.9 39
  144 3.1 31
  145 9.4 94
  146 0.39 4
  147 6.3 63
  148 3.1 31
  149 3.9 39
  150 0.16 2
  157 7.1 71
  158 3.9 39
  159 7.9 79
  160 0.31 3
  161 3.9 39
  162 1.6 16
  163 1.6 16
  171 0.31 3
  172 1.6 16
  173 3.9 39
  174 2.4 24
  175 0.31 3
  176 1.6 16
  177 3.1 31
  183 1.6 16
  184 0.12 1
  185 5.5 55
  186 2.4 24
  187 6.3 63
  188 0.16 2
  189 2.4 24
  199 2.4 24
  200 0.8 8
  201 0.24 2
  202 2.4 24
  203 1.6 16
  204 3.1 31
  205 0.16 2
  211 1.6 16
  212 1.6 16
  213 3.1 31
  214 0.1 1
  215 1 10
  217 2.4 24
  225 2.4 24
  226 0.16 2
  227 1 10
  239 1.6 16
  240 1.2 12
  241 0.1 1
  253 4.7 47
  254 1.6 16
  255 2.4 24
  268 0.94 9
  269 3.9 39
  270 0.8 8
  285 1.6 16
  286 0.24 2
  287 1 10
  313 1.2 12
  314 1 10
  328 0.39 4
  329 1.6 16
  330 1 10
  388 2.4 24
  389 1 10
//