ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010839
RECORD_TITLE: (1S,2E,4E,7E,10R,11E)-10-ACETOXYCEMBRA-2,4,7,11-TETRAENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA

CH$NAME: (1S,2E,4E,7E,10R,11E)-10-ACETOXYCEMBRA-2,4,7,11-TETRAENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₄O₂
CH$EXACT_MASS: 330.25588
CH$SMILES: CC(=O)OC([H])(C1)C([H])=C(C)CCC([H])(C(C)C)C([H])=C([H])C(C)=C([H])CC([H])=C(C)1
CH$IUPAC: InChI=1S/C22H34O2/c1-16(2)21-12-10-17(3)8-7-9-18(4)14-22(24-20(6)23)15-19(5)11-13-21/h8-10,12,15-16,21-22H,7,11,13-14H2,1-6H3/b12-10+,17-8+,18-9+,19-15+/t21-,22+/m0/s1
CH$LINK: INCHIKEY AVHLQLZONYQCES-VWRYFPDESA-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$SPLASH: splash10-0006-9810000000-c887e5184111ec9dcfd0
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  41 53.3 533
  42 4.1 41
  43 99.99 999
  44 0.3 3
  45 6.8 68
  53 16.1 161
  55 46.3 463
  56 0.51 5
  57 9.9 99
  60 5.8 58
  65 8.2 82
  66 0.3 3
  67 19.6 196
  68 4.4 44
  69 35.8 358
  70 0.45 5
  71 10.9 109
  77 23.6 236
  78 5.9 59
  79 3.45 35
  80 17.2 172
  81 55.2 552
  82 10.2 102
  83 1.8 18
  84 16.4 164
  85 4.5 45
  91 38.8 388
  92 1.14 11
  93 57.7 577
  94 13.1 131
  95 28.3 283
  96 0.6 6
  97 20.6 206
  98 4.8 48
  103 4.1 41
  105 4.33 43
  106 15.3 153
  107 47.8 478
  108 14.9 149
  109 2.75 28
  110 6.7 67
  111 6.3 63
  115 5.2 52
  117 1.01 10
  119 42.1 421
  120 21.5 215
  121 32.3 323
  122 1.13 11
  123 21.8 218
  124 5.1 51
  126 5 50
  129 0.65 7
  131 16.3 163
  132 16.3 163
  133 36.5 365
  134 1.75 18
  135 25.9 259
  136 13.9 139
  137 13.3 133
  143 0.79 8
  145 29.1 291
  146 12.7 127
  147 24.4 244
  148 0.92 9
  149 13.2 132
  150 5 50
  151 5.1 51
  157 1.34 13
  158 5.4 54
  159 23.8 238
  160 8.5 85
  161 2.38 24
  162 8.1 81
  163 7.8 78
  164 12.1 121
  165 0.59 6
  171 11.8 118
  173 7.1 71
  175 10.5 105
  177 0.68 7
  179 5 50
  185 9.7 97
  186 4.8 48
  187 0.94 9
  188 6.1 61
  189 17.4 174
  190 14.3 143
  191 0.81 8
  199 5.5 55
  201 7.4 74
  202 6 60
  203 0.66 7
  205 3.7 37
  206 3 30
  215 7.5 75
  217 0.33 3
  227 31.1 311
  228 8.2 82
  229 2.6 26
  243 0.47 5
  244 1.7 17
  245 3 30
  255 11.6 116
  256 0.27 3
  270 26.9 269
  271 8.7 87
  272 1.6 16
  287 0.33 3
  288 2.6 26
  330 12.1 121
  331 3.1 31
//