ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010632
RECORD_TITLE: (3E,7E,11E)-CEMBRA-3,7,11,15-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$NAME: (3E,7E,11E)-CEMBRA-3,7,11,15-TETRAENE
CH$NAME: CEMBRENE-A
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₂
CH$EXACT_MASS: 272.25040
CH$SMILES: CC(C1)=C([H])CCC(C)=C([H])CC([H])(CCC(C)=C([H])C1)C(C)=C
CH$IUPAC: InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1
CH$LINK: INCHIKEY VWSPQDDPRITBAM-KPGNMOGWSA-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$SPLASH: splash10-05nf-9710000000-4ced383c59d14b049fd3
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  41 79 790
  42 9 90
  43 20 200
  44 0.4 4
  45 2 20
  51 6 60
  52 4 40
  53 3.9 39
  54 6 60
  55 60 600
  56 6 60
  57 0.7 7
  63 4 40
  64 2 20
  65 13 130
  66 0.8 8
  67 57 570
  68 64 640
  69 43 430
  70 0.6 6
  71 4 40
  77 29 290
  78 8 80
  79 5.1 51
  80 23 230
  81 99 990
  82 14 140
  83 1.1 11
  84 4 40
  85 3 30
  91 35 350
  92 1.5 15
  93 99.99 999
  94 32 320
  95 42 420
  96 0.9 9
  97 7.5 75
  103 4.5 45
  104 3.8 38
  105 3.4 34
  106 15 150
  107 76 760
  108 38 380
  109 5.4 54
  110 7.6 76
  111 4.5 45
  115 5 50
  116 0.3 3
  117 5 50
  118 4 40
  119 34 340
  120 2.27 23
  121 57 570
  122 26 260
  123 23 230
  124 0.45 5
  131 7.6 76
  132 6.9 69
  133 30 300
  134 2.27 23
  135 34 340
  136 15 150
  137 6.9 69
  141 0.4 4
  142 1.5 15
  143 4 40
  145 11 110
  146 0.76 8
  147 25 250
  148 19 190
  149 17 170
  150 0.45 5
  155 4.5 45
  156 1.5 15
  159 13 130
  160 0.69 7
  161 24 240
  162 11 110
  163 9 90
  164 0.3 3
  165 4 40
  169 6 60
  170 4.5 45
  171 0.15 2
  173 10 100
  174 5 50
  175 15 150
  176 0.8 8
  177 6 60
  178 2 20
  183 5 50
  184 0.3 3
  185 1.5 15
  187 10 100
  188 5 50
  189 1.7 17
  190 7 70
  191 5 50
  192 1.5 15
  201 0.9 9
  202 5 50
  203 6.9 69
  204 5 50
  205 0.15 2
  215 7.6 76
  216 6.8 68
  217 4.5 45
  218 0.2 2
  229 8 80
  230 4.5 45
  231 2.3 23
  232 0.15 2
  243 5 50
  244 4 40
  257 17 170
  258 0.5 5
  272 24 240
  273 7.5 75
  274 2.3 23
//