ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004617
RECORD_TITLE: (4E,8E,13E)-METHYL 1,5,9-TRIMETHYLCYCLOTETRADECATRIENEACETATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KATO T, DEPT. OF CHEM., FAC. OF SCI., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: (4E,8E,13E)-METHYL 1,5,9-TRIMETHYLCYCLOTETRADECATRIENEACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₂O₂
CH$EXACT_MASS: 304.24023
CH$SMILES: COC(=O)CC(C)(C1)C([H])=C([H])CCCC(C)=C([H])CCC(C)=C([H])C1
CH$IUPAC: InChI=1S/C20H32O2/c1-17-10-6-5-7-14-20(3,16-19(21)22-4)15-9-13-18(2)12-8-11-17/h7,11,13-14H,5-6,8-10,12,15-16H2,1-4H3/b14-7+,17-11+,18-13+
CH$LINK: INCHIKEY LGAOQQAFLOZERD-GVXFGYANSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-05gj-5900000000-f1400a3cb3efd6cd200b
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  18 73.5 735
  28 32.6 326
  32 4.2 42
  41 0.33 3
  43 36.7 367
  55 11.6 116
  57 3.4 34
  58 2.25 23
  59 1.3 13
  67 23.3 233
  68 10.5 105
  69 2.94 29
  71 1.1 11
  73 2.1 21
  74 4.9 49
  75 0.42 4
  79 26.5 265
  80 9.5 95
  81 74.4 744
  82 1.59 16
  83 12 120
  85 6.3 63
  91 8 80
  92 0.53 5
  93 74.4 744
  94 37.7 377
  95 81.6 816
  96 1.28 13
  97 6.3 63
  99 4.3 43
  101 1.7 17
  105 2.55 26
  106 22.2 222
  107 60.9 609
  108 93.6 936
  109 7.26 73
  110 6.8 68
  111 5.9 59
  113 1.1 11
  115 0.12 1
  117 2.2 22
  119 41.1 411
  120 39.2 392
  121 99.99 999
  122 55.7 557
  123 21.4 214
  124 2.1 21
  125 0.24 2
  127 3.6 36
  129 1.9 19
  131 6.9 69
  132 0.24 2
  133 41.1 411
  134 19.8 198
  135 39.6 396
  136 1.26 13
  137 5.6 56
  139 1.9 19
  140 1.3 13
  141 0.63 6
  145 34.6 346
  146 12.8 128
  147 41.1 411
  148 3.94 39
  149 72.9 729
  150 12.6 126
  151 3.7 37
  153 0.64 6
  154 1.9 19
  155 1.7 17
  157 1.8 18
  159 2.07 21
  160 11.8 118
  161 38.5 385
  162 19.5 195
  163 1.81 18
  164 3.1 31
  165 2.2 22
  166 2.1 21
  167 0.37 4
  173 14.3 143
  174 13.2 132
  175 31.5 315
  176 0.67 7
  177 8.4 84
  178 1 10
  179 3.8 38
  180 0.37 4
  181 3.3 33
  185 1.4 14
  187 10.6 106
  188 0.45 5
  189 12.5 125
  190 4 40
  191 1.9 19
  193 0.1 1
  194 2.1 21
  195 2.2 22
  201 1.4 14
  202 0.2 2
  203 1.6 16
  215 6.8 68
  216 1.3 13
  217 0.11 1
  221 2.1 21
  222 1.5 15
  229 1.6 16
  230 5.92 59
  231 51.9 519
  232 8.6 86
  233 3.3 33
  247 0.33 3
  248 1 10
  255 1.9 19
  257 2.6 26
  261 0.22 2
  262 1 10
  272 2.2 22
  273 4.1 41
  275 0.11 1
  276 1.2 12
  289 6.6 66
  304 7.7 77
  305 1.5 15
//