ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010629
RECORD_TITLE: (3E,7E,11E)-2-ACETOXYCEMBRA-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$NAME: (3E,7E,11E)-2-ACETOXYCEMBRA-3,7,11,15-TETRAENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₄O₂
CH$EXACT_MASS: 330.25588
CH$SMILES: CC(=O)OC(C([H])=1)C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)1)C(C)=C
CH$IUPAC: InChI=1S/C22H34O2/c1-16(2)21-14-13-18(4)11-7-9-17(3)10-8-12-19(5)15-22(21)24-20(6)23/h10-11,15,21-22H,1,7-9,12-14H2,2-6H3/b17-10+,18-11+,19-15+
CH$LINK: INCHIKEY UQRKPAHSYAVOHS-BBCCYVLPSA-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$SPLASH: splash10-05nf-9710000000-017c4f42d552588535f4
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
  41 44.2 442
  42 8.4 84
  43 99.99 999
  44 0.45 5
  45 5.7 57
  50 1 10
  51 3.3 33
  52 0.24 2
  53 34.4 344
  54 4.9 49
  55 57.8 578
  56 0.92 9
  57 16.9 169
  58 1.2 12
  59 1.6 16
  60 0.47 5
  65 10.6 106
  66 6.5 65
  67 36.8 368
  68 5.96 60
  69 44 440
  70 10.2 102
  71 14.9 149
  72 0.14 1
  77 23.5 235
  78 6.1 61
  79 33.2 332
  80 1.91 19
  81 78.2 782
  82 17.9 179
  83 22.2 222
  84 8.01 80
  85 10.2 102
  91 34.8 348
  92 15 150
  93 6.5 65
  94 25.5 255
  95 39.5 395
  96 7.5 75
  97 1.06 11
  98 10.2 102
  99 3.1 31
  103 3.1 31
  104 0.33 3
  105 30.2 302
  106 12.2 122
  107 41.8 418
  108 2.32 23
  109 34.9 349
  110 6.1 61
  111 16.2 162
  112 0.45 5
  113 4.9 49
  115 2.9 29
  116 1.6 16
  117 0.57 6
  118 3.3 33
  119 35.8 358
  120 19.9 199
  121 6.67 67
  122 16.5 165
  123 26.2 262
  124 4.9 49
  125 0.29 3
  126 10.2 102
  127 2 20
  128 2 20
  129 0.22 2
  130 1.4 14
  131 8.9 89
  132 17.5 175
  133 4.6 46
  134 39.3 393
  135 34.7 347
  136 18.5 185
  137 1.79 18
  138 4.1 41
  139 2.6 26
  143 2.6 26
  144 0.2 2
  145 16.2 162
  146 10.2 102
  147 18.3 183
  148 1.26 13
  149 30.7 307
  150 6.1 61
  151 5.5 55
  152 0.22 2
  153 1.4 14
  157 4.5 45
  158 3.3 33
  159 2.49 25
  160 11.8 118
  161 18.1 181
  162 8.6 86
  163 1.02 10
  164 2.6 26
  165 2.9 29
  166 0.8 8
  167 1.04 10
  168 1.2 12
  171 3.3 33
  172 2 20
  173 1.18 12
  174 6.7 67
  175 10.2 102
  176 5.9 59
  177 0.57 6
  178 2.2 22
  179 2 20
  185 6.1 61
  186 0.31 3
  187 11 110
  188 6.1 61
  189 11.6 116
  190 0.32 3
  191 3.3 33
  192 1.2 12
  199 5.7 57
  200 0.37 4
  201 7.3 73
  202 9.6 96
  203 3.3 33
  204 0.18 2
  205 1.6 16
  213 4.1 41
  214 3.1 31
  215 0.59 6
  216 1.4 14
  217 1 10
  219 1.2 12
  220 0.08 1
  227 3.7 37
  228 2.2 22
  229 1.2 12
  241 0.2 2
  242 1.4 14
  255 12.4 124
  256 2.9 29
  257 0.12 1
  270 23.4 234
  271 8.1 81
  272 1.4 14
  273 0.08 1
  288 2.6 26
  289 0.8 8
  330 2.9 29
  331 0.8 8
//