ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010634
RECORD_TITLE: (1R,2E,4Z,7E,11E)-CEMBRA-2,4,7,11-TETRAENE; 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$NAME: (1R,2E,4Z,7E,11E)-CEMBRA-2,4,7,11-TETRAENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₂
CH$EXACT_MASS: 272.25040
CH$SMILES: [H]C(C1)=C(C)CCC([H])(C(C)C)C([H])=C([H])C(C)=C([H])CC([H])=C(C)C1
CH$IUPAC: InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+/t20-/m1/s1
CH$LINK: INCHIKEY DMHADBQKVWXPPM-JJDAXJIHSA-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$SPLASH: splash10-052f-8910000000-7059b2c790944066d725
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  40 7.6 76
  41 91.9 919
  42 7.6 76
  43 4.3 43
  44 3.5 35
  50 2.3 23
  51 8.1 81
  52 0.58 6
  53 29.1 291
  54 4.7 47
  55 63.4 634
  56 0.58 6
  57 11.6 116
  58 1.7 17
  62 1.2 12
  63 0.29 3
  64 2.3 23
  65 12.8 128
  66 5.8 58
  67 4.77 48
  68 36 360
  69 48.3 483
  70 4.7 47
  71 0.52 5
  76 2.3 23
  77 34.9 349
  78 9.9 99
  79 4.94 49
  80 20.9 209
  81 99.99 999
  82 14.9 149
  83 1.51 15
  84 2.9 29
  85 5.8 58
  89 2.3 23
  90 0.17 2
  91 53.5 535
  92 18 180
  93 95.9 959
  94 2.21 22
  95 43 430
  96 7.6 76
  97 8.7 87
  102 0.17 2
  103 5.8 58
  104 4.1 41
  105 58.7 587
  106 2.03 20
  107 65.7 657
  108 25 250
  109 38.4 384
  110 0.58 6
  111 6.4 64
  115 9.3 93
  116 6.4 64
  117 1.05 11
  118 7 70
  119 50 500
  120 25.6 256
  121 5.23 52
  122 18.6 186
  123 23.3 233
  124 5.2 52
  125 0.23 2
  126 1.7 17
  127 2.9 29
  128 5.8 58
  129 0.75 8
  130 7 70
  131 18.5 185
  132 8.1 81
  133 4.48 45
  134 25.6 256
  135 32 320
  136 24.4 244
  137 0.99 10
  138 2.3 23
  139 3.5 35
  140 1.2 12
  141 0.7 7
  142 5.8 58
  143 7 70
  144 5.8 58
  145 2.09 21
  146 7.6 76
  147 28.5 285
  148 18.6 186
  149 2.15 22
  150 11.6 116
  151 7 70
  152 4.7 47
  153 0.47 5
  154 3.5 35
  155 4.7 47
  156 3.5 35
  157 0.81 8
  158 7 70
  159 30.2 302
  160 10.5 105
  161 2.91 29
  162 12.8 128
  163 9.3 93
  164 7 70
  165 0.58 6
  166 4.7 47
  167 5.2 52
  168 5.2 52
  169 0.52 5
  170 2.9 29
  171 6.4 64
  172 4.7 47
  173 1.63 16
  174 7 70
  175 11.6 116
  176 7 70
  178 0.93 9
  179 5.8 58
  180 3.5 35
  181 4.7 47
  182 0.41 4
  183 4.7 47
  184 4.7 47
  185 9.3 93
  186 0.81 8
  187 15.1 151
  188 8.1 81
  189 18.6 186
  190 0.87 9
  191 8.1 81
  192 5.8 58
  193 5.2 52
  194 0.47 5
  195 4.7 47
  196 4.7 47
  197 12.8 128
  198 0.52 5
  199 4.7 47
  200 6.4 64
  201 10.5 105
  202 0.93 9
  203 8.1 81
  204 7.5 75
  205 5.2 52
  206 0.47 5
  213 1.7 17
  214 2.3 23
  215 7.5 75
  216 0.7 7
  217 6.4 64
  218 1.7 17
  219 1.2 12
  228 0.35 4
  229 30.2 302
  230 9.3 93
  231 4.7 47
  242 0.17 2
  243 5.8 58
  244 4.7 47
  245 4.7 47
  257 1.28 13
  258 5.8 58
  259 3.5 35
  272 39.5 395
  273 1.16 12
  274 1.7 17
//