ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010838
RECORD_TITLE: (1S,2E,4E,7E,11E)-10-OXOCEMBRA-2,4,7,11-TETRAENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA

CH$NAME: (1S,2E,4E,7E,11E)-10-OXOCEMBRA-2,4,7,11-TETRAENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₀O
CH$EXACT_MASS: 286.22967
CH$SMILES: [H]C(C1)=C(C)CC(=O)C([H])=C(C)CCC([H])(C(C)C)C([H])=C([H])C(C)=C([H])1
CH$IUPAC: InChI=1S/C20H30O/c1-15(2)19-11-9-16(3)7-6-8-17(4)13-20(21)14-18(5)10-12-19/h7-9,11,14-15,19H,6,10,12-13H2,1-5H3/b11-9+,16-7+,17-8+,18-14+/t19-/m0/s1
CH$LINK: INCHIKEY MZTPSSNCTBEIEA-PHZHXBCNSA-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$SPLASH: splash10-0536-9500000000-53687885f39ce19ab86e
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  40 7.4 74
  41 99.99 999
  42 8.6 86
  43 4.88 49
  47 22 220
  48 11.8 118
  49 29.4 294
  50 0.4 4
  51 11.5 115
  52 3.3 33
  53 37.9 379
  54 1.31 13
  55 63.6 636
  56 4.3 43
  57 9.9 99
  65 1.59 16
  66 5.2 52
  67 45.7 457
  68 13 130
  69 4.66 47
  70 5.5 55
  71 7.4 74
  77 37 370
  78 0.99 10
  79 42.3 423
  80 16.2 162
  81 66.5 665
  82 3.02 30
  83 76.7 767
  84 18 180
  85 46.3 463
  86 1.13 11
  87 7.8 78
  88 12.2 122
  91 50.4 504
  92 1.32 13
  93 48.7 487
  94 8.5 85
  95 50.4 504
  96 2.55 26
  97 10.1 101
  103 5 50
  104 3.4 34
  105 4.63 46
  106 13 130
  107 51.8 518
  108 14.7 147
  109 2.29 23
  110 4.9 49
  111 5.5 55
  115 6.2 62
  116 0.35 4
  117 10.1 101
  118 3.4 34
  119 32.9 329
  120 1.99 20
  121 29.8 298
  122 14.9 149
  123 40.4 404
  124 0.57 6
  128 3.6 36
  129 5.3 53
  131 12.1 121
  132 0.56 6
  133 23.3 233
  134 11.5 115
  135 26.4 264
  136 1.26 13
  137 12.2 122
  143 4.6 46
  145 16.2 162
  146 0.52 5
  147 23.6 236
  148 20.1 201
  149 15.5 155
  150 1.19 12
  151 5.6 56
  157 4.7 47
  159 14.4 144
  160 0.46 5
  161 17.4 174
  162 10 100
  163 13 130
  164 0.46 5
  173 6.6 66
  175 12.4 124
  176 4.1 41
  177 0.59 6
  178 3.2 32
  183 2.6 26
  187 7.2 72
  188 0.29 3
  189 8.3 83
  190 4.9 49
  191 7 70
  201 0.53 5
  202 2.9 29
  203 6.3 63
  204 3.1 31
  205 0.49 5
  206 2.4 24
  215 4.9 49
  216 2.3 23
  217 0.81 8
  218 4.6 46
  219 1 10
  225 4.1 41
  231 0.27 3
  233 1.7 17
  243 13.5 135
  244 3 30
  271 0.4 4
  272 1 10
  286 15.2 152
  287 4.5 45
  288 1 10
//