ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010653
RECORD_TITLE: (9E,13E)-6-ACETYL-5-HYDROXY-9,13-DIMETHYL-3-METHYLENE-3,3A,4,5,6,7,8,11,12,14A-DECAHYDRO-2H-CYCLOTRIDECA(B)FURAN-2-ONE; 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$NAME: (9E,13E)-6-ACETYL-5-HYDROXY-9,13-DIMETHYL-3-METHYLENE-3,3A,4,5,6,7,8,11,12,14A-DECAHYDRO-2H-CYCLOTRIDECA(B)FURAN-2-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₈O₄
CH$EXACT_MASS: 332.19876
CH$SMILES: [H]C(C1)=C(C)CCC(C(C)=O)C(O)CC(C(=C)2)C(OC(=O)2)C([H])=C(C)C1
CH$IUPAC: InChI=1S/C20H28O4/c1-12-6-5-7-13(2)10-19-17(14(3)20(23)24-19)11-18(22)16(9-8-12)15(4)21/h6,10,16-19,22H,3,5,7-9,11H2,1-2,4H3/b12-6+,13-10+
CH$LINK: INCHIKEY ZKOWAHHRXXUZGA-WAAHFECUSA-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$SPLASH: splash10-0006-9810000000-cb63209e784be9ab94e5
PK$NUM_PEAK: 207
PK$PEAK: m/z int. rel.int.
  40 2.3 23
  41 16.9 169
  42 1.9 19
  43 99.99 999
  44 3.1 31
  45 5.4 54
  47 1.5 15
  51 0.23 2
  52 1.5 15
  53 22.3 223
  54 4.6 46
  55 2.77 28
  56 2.7 27
  57 8.1 81
  58 1.1 11
  59 0.15 2
  60 1.2 12
  65 5.6 56
  66 3.1 31
  67 1.54 15
  68 8.5 85
  69 10.8 108
  70 3.1 31
  71 1.23 12
  72 1.5 15
  73 1.2 12
  77 10.8 108
  78 0.51 5
  79 20.8 208
  80 6.9 69
  81 43.8 438
  82 1 10
  83 7.7 77
  84 6.5 65
  85 8.5 85
  87 0.31 3
  88 10.4 104
  91 18.5 185
  92 4.6 46
  93 2.15 22
  94 9.2 92
  95 28.5 285
  96 3.1 31
  97 1 10
  98 2.3 23
  99 1.9 19
  100 2.3 23
  101 0.15 2
  103 2.3 23
  104 1.5 15
  105 18.5 185
  106 0.54 5
  107 15.4 154
  108 6.2 62
  109 12.3 123
  110 0.31 3
  111 5.8 58
  112 1.5 15
  113 2.3 23
  115 0.23 2
  116 1.2 12
  117 4.6 46
  118 2.7 27
  119 1.39 14
  120 6.2 62
  121 19.2 192
  122 7.7 77
  123 1.23 12
  124 3.8 38
  125 3.5 35
  126 1.2 12
  127 0.12 1
  128 1.5 15
  129 2.3 23
  130 1.9 19
  131 0.81 8
  132 2.3 23
  133 10 100
  134 5.8 58
  135 0.77 8
  136 5.4 54
  137 19.2 192
  138 15.4 154
  139 0.62 6
  140 33.4 334
  141 3.8 38
  142 1.5 15
  143 0.38 4
  144 1.5 15
  145 7.7 77
  146 3.8 38
  147 1.08 11
  148 4.6 46
  149 9.2 92
  150 6.2 62
  151 0.73 7
  152 2.3 23
  153 1.9 19
  154 1.5 15
  155 0.23 2
  156 1.2 12
  157 3.1 31
  158 2.3 23
  159 0.62 6
  160 3.1 31
  161 7.3 73
  162 3.5 35
  163 0.46 5
  164 5 50
  165 11.9 119
  166 3.8 38
  167 0.31 3
  169 1.9 19
  170 1.2 12
  171 3.1 31
  172 0.15 2
  173 5.4 54
  174 3.1 31
  175 6.2 62
  176 0.5 5
  177 3.8 38
  178 2.3 23
  179 2.3 23
  180 0.12 1
  181 1.5 15
  183 2.3 23
  184 1.5 15
  185 0.31 3
  186 1.9 19
  187 4.6 46
  188 1.9 19
  189 0.31 3
  190 1.9 19
  191 3.1 31
  192 4.6 46
  193 0.23 2
  194 1.5 15
  195 1.5 15
  197 1.5 15
  199 0.23 2
  200 1.2 12
  201 3.1 31
  202 1.5 15
  203 0.35 4
  204 2.3 23
  205 2.3 23
  206 1.2 12
  207 0.15 2
  211 1.5 15
  213 1.2 12
  215 3.1 31
  216 0.15 2
  217 1.9 19
  218 1.2 12
  219 2.3 23
  220 0.12 1
  221 1.9 19
  223 1.2 12
  225 2.7 27
  226 0.12 1
  227 1.5 15
  228 1.2 12
  229 1.5 15
  230 0.15 2
  231 1.9 19
  232 1.9 19
  233 2.3 23
  234 0.12 1
  235 1.2 12
  243 2.3 23
  244 1.5 15
  245 0.15 2
  251 1.2 12
  252 0.8 8
  253 3.1 31
  254 0.15 2
  255 0.8 8
  256 1.2 12
  257 1.2 12
  258 0.08 1
  259 0.8 8
  261 1.9 19
  262 1.2 12
  263 0.08 1
  268 1.2 12
  269 1.5 15
  270 1.5 15
  271 0.62 6
  272 2.3 23
  273 1.2 12
  274 0.8 8
  275 0.08 1
  285 0.8 8
  286 1.5 15
  287 0.8 8
  288 0.08 1
  289 2.3 23
  290 1.2 12
  296 1.9 19
  297 0.12 1
  298 0.5 5
  299 0.5 5
  314 4.6 46
  315 0.15 2
  316 0.8 8
  332 4.5 45
  333 1 10
//