ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004613
RECORD_TITLE: (3E,7E,11E)-1-HYDROXY-1-ISOPROPYL-4,8,12-TRIMETHYLCYCLOTETRADECATRIENE; 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$NAME: (3E,7E,11E)-1-HYDROXY-1-ISOPROPYL-4,8,12-TRIMETHYLCYCLOTETRADECATRIENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₄O
CH$EXACT_MASS: 290.26097
CH$SMILES: CC(C1)=C([H])CCC(C)=C([H])CC(O)(CCC(C)=C([H])C1)C(C)C
CH$IUPAC: InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+
CH$LINK: INCHIKEY ZVWXZFYWLABNOW-GDVLXBNMSA-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$SPLASH: splash10-0fmi-7910000000-1466e2a38ac3693d06f2
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  41 5.1 51
  43 27.5 275
  53 5 50
  55 1.32 13
  57 3.8 38
  67 27.5 275
  68 26 260
  69 2.6 26
  71 99.99 999
  72 5.1 51
  79 10.5 105
  80 0.65 7
  81 63 630
  82 18.2 182
  83 9 90
  85 0.38 4
  86 3.6 36
  91 5.1 51
  92 4 40
  93 2.85 29
  94 23.1 231
  95 49.2 492
  105 11.5 115
  106 0.32 3
  107 29 290
  108 12.5 125
  109 22.2 222
  110 0.51 5
  111 6.1 61
  119 13.4 134
  120 6.5 65
  121 3.55 36
  122 21.1 211
  123 27.1 271
  124 6 60
  125 0.61 6
  127 78.5 785
  128 6.5 65
  133 10 100
  134 1.45 15
  135 47.8 478
  136 21.1 211
  137 14.1 141
  139 0.58 6
  141 3.5 35
  147 8.8 88
  148 3.7 37
  149 0.91 9
  150 11.9 119
  151 5.2 52
  153 69.9 699
  154 1 10
  159 3.6 36
  161 7.8 78
  162 3.5 35
  163 1.91 19
  164 3.5 35
  165 3.5 35
  166 3.5 35
  173 0.35 4
  175 4 40
  177 3.2 32
  179 3.6 36
  189 0.78 8
  191 7.8 78
  203 4 40
  204 10.1 101
  205 0.38 4
  207 4 40
  208 3.8 38
  220 4 40
  229 0.52 5
  247 14.5 145
  248 3 30
  257 1.8 18
  261 0.08 1
  272 2.5 25
  273 1.1 11
  275 1.5 15
  290 1.7 17
  291 3.5 35
  292 1.2 12
//