ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010652
RECORD_TITLE: (5E,9E,13E)-6-ACETYL-9,13-DIMETHYL-3-METHYLENE-3,3A,4,7,8,11,14A-OCTAHYDRO-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$NAME: (5E,9E,13E)-6-ACETYL-9,13-DIMETHYL-3-METHYLENE-3,3A,4,7,8,11,14A-OCTAHYDRO-2H-CYCLOTRIDECA(B)FURAN-2-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₆O₃
CH$EXACT_MASS: 314.18819
CH$SMILES: [H]C(C1)=C(C)CCC(C(C)=O)=C([H])CC(C(=C)2)C(OC(=O)2)C([H])=C(C)C1
CH$IUPAC: InChI=1S/C20H26O3/c1-13-6-5-7-14(2)12-19-18(15(3)20(22)23-19)11-10-17(9-8-13)16(4)21/h6,10,12,18-19H,3,5,7-9,11H2,1-2,4H3/b13-6+,14-12+,17-10+
CH$LINK: INCHIKEY JDQTWBYKDQDUAX-UXXKIGRPSA-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$SPLASH: splash10-0006-9620000000-61dc0f5a58b7c01bf756
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
  40 3 30
  41 18 180
  42 2 20
  43 99.99 999
  44 3.5 35
  45 2 20
  46 1.5 15
  50 0.25 3
  51 3 30
  52 1.5 15
  53 9 90
  54 0.1 1
  55 15 150
  56 1 10
  57 1.5 15
  65 0.55 6
  66 1 10
  67 11 110
  68 9 90
  69 0.45 5
  70 1 10
  71 2 20
  77 11.5 115
  78 0.2 2
  79 12 120
  80 3 30
  81 11 110
  82 0.2 2
  83 2.5 25
  84 2 20
  85 1 10
  91 1.5 15
  92 2.5 25
  93 8 80
  94 3 30
  95 0.7 7
  96 1.5 15
  97 2 20
  103 2 20
  104 0.15 2
  105 12.5 125
  106 2.5 25
  107 11 110
  108 0.65 7
  109 5.5 55
  110 1 10
  111 1 10
  115 0.25 3
  116 1 10
  117 3.5 35
  118 1 10
  119 0.8 8
  120 3 30
  121 9.5 95
  122 3.5 35
  123 0.25 3
  128 2 20
  129 2.5 25
  130 1.5 15
  131 0.45 5
  132 2.5 25
  133 8.5 85
  134 5.5 55
  135 0.55 6
  136 3.5 35
  137 4 40
  138 1.5 15
  141 0.15 2
  142 1.5 15
  143 3.5 35
  144 1.5 15
  145 0.45 5
  146 2 20
  147 7.5 75
  148 2 20
  149 0.45 5
  150 2 20
  151 2.5 25
  152 2 20
  153 0.1 1
  155 1 10
  156 1 10
  157 3 30
  158 0.15 2
  159 5.5 55
  160 2 20
  161 3 30
  162 0.6 6
  163 11.5 115
  164 2 20
  165 1 10
  168 0.25 3
  170 1 10
  171 3.5 35
  172 2 20
  173 0.55 6
  174 2 20
  175 4 40
  176 2 20
  177 0.25 3
  183 2.5 25
  184 1 10
  185 5 50
  186 0.15 2
  187 3 30
  188 1 10
  189 2.5 25
  190 0.1 1
  191 1 10
  197 3 30
  198 1 10
  199 0.25 3
  200 1.4 14
  201 3 30
  202 1 10
  203 0.5 5
  204 0.8 8
  205 1.4 14
  206 1.4 14
  207 0.1 1
  211 1 10
  213 1.8 18
  215 3.4 34
  216 0.16 2
  217 2.2 22
  218 1.2 12
  221 1.2 12
  225 0.36 4
  226 1.2 12
  227 2.2 22
  228 2 20
  229 0.38 4
  230 2 20
  231 4.2 42
  232 1.2 12
  233 0.12 1
  243 0.8 8
  247 1.4 14
  248 1.2 12
  253 0.44 4
  254 2 20
  255 1 10
  268 1.8 18
  269 0.2 2
  270 1.6 16
  271 13 130
  272 3.2 32
  281 0.14 1
  296 3.4 34
  297 1 10
  299 1.8 18
  314 0.52 5
  315 1 10
//