ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010658
RECORD_TITLE: (1S,2S,3E,7E,11E,13S)-13-ACETOXYCEMBRA-3,7,11,15-TETRAEN-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$NAME: (1S,2S,3E,7E,11E,13S)-13-ACETOXYCEMBRA-3,7,11,15-TETRAEN-17,2-OLIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₀O₄
CH$EXACT_MASS: 358.21441
CH$SMILES: CC(C2)=C([H])CCC(C)=C([H])C([H])(O1)C([H])(CC([H])(OC(C)=O)C(C)=C([H])C2)C(=C)C(=O)1
CH$IUPAC: InChI=1S/C22H30O4/c1-14-8-6-10-15(2)12-21-19(17(4)22(24)26-21)13-20(25-18(5)23)16(3)11-7-9-14/h8,11-12,19-21H,4,6-7,9-10,13H2,1-3,5H3/b14-8+,15-12+,16-11+/t19-,20-,21-/m0/s1
CH$LINK: INCHIKEY XCKMFLVWQFOPHR-BDSHZVJHSA-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$SPLASH: splash10-052f-8920000000-0a932812fee13e16c1bb
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
  40 3.5 35
  41 25 250
  42 2.6 26
  43 99.99 999
  44 3 30
  45 3 30
  51 2.6 26
  52 0.22 2
  53 32.8 328
  54 5.2 52
  56 53.4 534
  57 0.43 4
  59 1.3 13
  60 2.2 22
  65 8.2 82
  66 0.35 4
  67 12.5 125
  68 9.5 95
  69 12.5 125
  70 0.17 2
  71 5.2 52
  72 1.7 17
  77 18.5 185
  78 0.52 5
  79 31 310
  80 11.2 112
  81 51.7 517
  82 1.47 15
  83 11.2 112
  84 18.1 181
  85 3.5 35
  91 3.28 33
  92 9.5 95
  93 34.4 344
  94 16.4 164
  95 1.98 20
  96 5.2 52
  97 11.2 112
  98 2.6 26
  99 0.17 2
  102 1.9 19
  103 5.2 52
  104 4.3 43
  105 3.23 32
  106 11.2 112
  107 27.6 276
  108 17.2 172
  109 1.81 18
  110 3.9 39
  111 4.3 43
  112 1.7 17
  113 0.22 2
  115 3.9 39
  116 2.2 22
  117 9.5 95
  118 0.6 6
  119 39.7 397
  120 13.8 138
  121 25 250
  122 1.03 10
  123 9.5 95
  124 3.5 35
  125 2.2 22
  126 0.22 2
  127 1.7 17
  128 2.6 26
  129 4.3 43
  130 0.26 3
  131 11.2 112
  132 11.2 112
  133 26.7 267
  134 1.81 18
  135 17.2 172
  136 8.6 86
  137 7.8 78
  138 0.35 4
  139 2.2 22
  141 5.6 56
  142 2.2 22
  143 0.56 6
  144 3.5 35
  145 13.8 138
  146 12.1 121
  147 4.14 41
  148 11.2 112
  149 10.3 103
  150 5.2 52
  151 0.86 9
  152 3 30
  153 1.7 17
  155 2.6 26
  156 0.22 2
  157 6.9 69
  158 3.9 39
  159 11.6 116
  160 0.6 6
  161 10.3 103
  162 11.2 112
  163 7.8 78
  164 0.73 7
  165 6.9 69
  166 2.6 26
  167 2.6 26
  169 0.35 4
  170 2.2 22
  171 6.9 69
  172 3 30
  173 0.78 8
  174 4.3 43
  175 7.8 78
  176 5.2 52
  177 0.6 6
  178 3.5 35
  179 4.7 47
  180 2.6 26
  181 0.26 3
  183 3 30
  184 2.2 22
  185 6 60
  186 0.35 4
  187 9.5 95
  188 5.2 52
  189 6.2 62
  190 0.43 4
  191 3.9 39
  192 3.9 39
  193 3.5 35
  194 0.13 1
  195 1.7 17
  197 3.9 39
  198 1.7 17
  199 0.6 6
  200 4.7 47
  201 6.5 65
  202 5.2 52
  203 0.52 5
  204 3.9 39
  205 4.3 43
  206 1.7 17
  207 0.22 2
  209 1.7 17
  211 2.6 26
  212 1.7 17
  213 0.39 4
  214 2.6 26
  215 6 60
  216 3.5 35
  217 0.56 6
  218 2.6 26
  219 3.5 35
  220 1.3 13
  223 0.13 1
  225 1.7 17
  227 3 30
  228 2.2 22
  229 0.3 3
  230 5.2 52
  231 3.5 35
  232 1.3 13
  233 0.22 2
  235 1.3 13
  237 1.7 17
  241 3.5 35
  242 0.26 3
  243 3 30
  244 1.3 13
  245 1.3 13
  248 1.38 14
  249 3 30
  253 2.6 26
  255 3.5 35
  256 0.22 2
  265 1.7 17
  269 4.3 43
  270 6 60
  271 0.17 2
  272 0.9 9
  273 1.3 13
  283 8.2 82
  284 0.22 2
  290 2.2 22
  291 0.4 4
  298 1.3 13
  299 3.27 33
  300 10.3 103
  301 2.2 22
  302 1.3 13
  315 0.09 1
  316 5.6 56
  317 1.3 13
  330 0.9 9
  358 0.6 6
  359 1.7 17
  360 0.9 9
//