ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010633
RECORD_TITLE: (1S,3E,7E,11E)-CEMBRA-3,7,11-TRIENE; 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$NAME: (1S,3E,7E,11E)-CEMBRA-3,7,11-TRIENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₄
CH$EXACT_MASS: 274.26605
CH$SMILES: CC(C1)=C([H])CCC(C)=C([H])CC([H])(CCC(C)=C([H])C1)C(C)C
CH$IUPAC: InChI=1S/C20H34/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,20H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+/t20-/m1/s1
CH$LINK: INCHIKEY OKMQTAYLLFRHKE-UYSOGGTPSA-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$SPLASH: splash10-0apl-9400000000-92fffa826cf87cdec1e1
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  41 91 910
  42 10.9 109
  43 41.8 418
  44 0.18 2
  51 2.7 27
  52 1.8 18
  53 32.7 327
  54 0.55 6
  55 78.2 782
  56 7.3 73
  57 23.6 236
  58 0.18 2
  65 7.3 73
  66 5.5 55
  67 69 690
  68 6.7 67
  69 94.5 945
  70 9.1 91
  71 12.7 127
  77 1.64 16
  78 3.6 36
  79 34.5 345
  80 12.7 127
  81 99.99 999
  82 28.2 282
  83 27.3 273
  84 3.6 36
  85 0.55 6
  91 16.4 164
  92 7.3 73
  93 52.7 527
  94 2.36 24
  95 76.4 764
  96 20 200
  97 10.9 109
  98 0.18 2
  105 14.5 145
  106 5.5 55
  107 60 600
  108 4.55 46
  109 47.3 473
  110 9.1 91
  111 5.5 55
  119 1.09 11
  120 5.5 55
  121 43.6 436
  122 29.1 291
  123 7.45 75
  124 10.9 109
  125 3.6 36
  133 7.3 73
  134 0.55 6
  135 29.1 291
  136 30.9 309
  137 20 200
  138 0.55 6
  147 9.1 91
  148 3.6 36
  149 20 200
  150 1.82 18
  151 7.3 73
  152 1.8 18
  161 9.1 91
  162 0.36 4
  163 25.5 255
  164 9.1 91
  165 5.5 55
  166 0.2 2
  175 8.2 82
  176 3.6 36
  177 10.9 109
  178 0.73 7
  179 3.6 36
  180 1.8 18
  189 7.3 73
  190 0.36 4
  191 10.9 109
  192 3.6 36
  193 0.9 9
  203 0.55 6
  204 3.6 36
  205 2.7 27
  206 1.8 18
  217 0.27 3
  218 1.8 18
  219 1.8 18
  231 16.3 163
  232 0.55 6
  233 0.9 9
  245 1.8 18
  246 0.9 9
  247 0.09 1
  259 12.7 127
  260 3.6 36
  261 0.9 9
  274 2.36 24
  275 6.3 63
  276 0.9 9
//