ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006318
RECORD_TITLE: LABDA-7,14-DIEN-13(R)-OL-BETA-D-FUCOPYRANOSIDE; 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$NAME: LABDA-7,14-DIEN-13(R)-OL-BETA-D-FUCOPYRANOSIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₄₄O₅
CH$EXACT_MASS: 436.31887
CH$SMILES: [H]C(C)(C([H])(O)3)OC([H])(C([H])(O)C3([H])O)OC(CCC([H])(C(C)12)C(=CCC([H])1C(CCC2)(C)C)C)(C)C=C
CH$IUPAC: InChI=1S/C26H44O5/c1-8-25(6,31-23-22(29)21(28)20(27)17(3)30-23)15-12-18-16(2)10-11-19-24(4,5)13-9-14-26(18,19)7/h8,10,17-23,27-29H,1,9,11-15H2,2-7H3/t17?,18-,19-,20-,21+,22?,23-,25-,26+/m0/s1
CH$LINK: INCHIKEY SHBMAOBNYQEHHP-GOGYNWEZSA-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$SPLASH: splash10-1003-9720000000-d1788184701c3bdfd367
PK$NUM_PEAK: 188
PK$PEAK: m/z int. rel.int.
  40 3 30
  41 53.1 531
  42 7.3 73
  43 4.55 46
  44 5.5 55
  45 33.3 333
  46 2.1 21
  47 0.15 2
  48 2 20
  49 1.5 15
  50 1.5 15
  51 0.5 5
  52 2.1 21
  53 11.4 114
  54 5.1 51
  55 4.55 46
  56 11.6 116
  57 47.7 477
  58 5.5 55
  59 3.35 34
  60 13.5 135
  61 6.7 67
  62 1.5 15
  63 0.27 3
  64 2.1 21
  65 5 50
  66 2.8 28
  67 1.7 17
  68 6.5 65
  69 33 330
  70 17 170
  71 3.35 34
  72 5.3 53
  73 20.5 205
  74 17 170
  75 1.65 17
  76 5 50
  77 5.5 55
  78 20.5 205
  79 1.65 17
  80 16.5 165
  81 36.4 364
  82 10.7 107
  83 1.99 20
  84 6.7 67
  85 9.5 95
  86 2.5 25
  87 0.41 4
  88 2 20
  89 2.5 25
  90 1.5 15
  91 1.6 16
  92 5.4 54
  93 23.2 232
  94 8.5 85
  95 2.55 26
  96 7 70
  97 3 30
  98 4.5 45
  99 0.18 2
  100 2 20
  101 2.7 27
  102 2.2 22
  103 0.4 4
  104 5.5 55
  105 14 140
  106 5.2 52
  107 1.65 17
  108 14.3 143
  109 33 330
  110 5.2 52
  111 0.7 7
  112 8.3 83
  113 10.3 103
  114 2.1 21
  115 0.42 4
  116 8.4 84
  117 10.5 105
  118 2.1 21
  119 2 20
  120 8.5 85
  121 19 190
  122 11 110
  123 1.1 11
  124 5.5 55
  125 5 50
  126 2.5 25
  127 0.45 5
  128 4.3 43
  129 5.5 55
  130 2.5 25
  131 0.45 5
  132 3.5 35
  133 14.5 145
  134 8.5 85
  135 0.2 2
  136 7 70
  137 7 70
  138 2.7 27
  139 0.25 3
  140 1.5 15
  141 4 40
  142 2.5 25
  143 0.28 3
  144 2.2 22
  145 5 50
  146 2.1 21
  147 0.5 5
  148 2.5 25
  149 10 100
  150 9.1 91
  151 0.83 8
  152 8 80
  153 4.1 41
  154 2.9 29
  155 0.29 3
  156 2 20
  157 2.5 25
  158 2 20
  159 0.25 3
  160 2 20
  161 2.5 25
  162 2.3 23
  163 1.65 17
  164 5.6 56
  165 8.1 81
  166 3.5 35
  167 0.25 3
  168 1.5 15
  169 22.5 225
  170 2.5 25
  171 0.2 2
  172 1.1 11
  173 1.1 11
  174 2.5 25
  175 0.15 2
  176 7.2 72
  177 4.5 45
  178 5.5 55
  179 0.25 3
  180 2 20
  181 2.5 25
  182 2 20
  183 0.18 2
  184 1.1 11
  185 1.5 15
  186 1.1 11
  187 0.25 3
  188 2.2 22
  189 14.5 145
  190 4.4 44
  191 1.63 16
  192 2.8 28
  193 1.5 15
  194 1.5 15
  201 0.27 3
  202 2.2 22
  203 7.8 78
  204 99.99 999
  205 2.55 26
  206 3.5 35
  218 5 50
  219 3.1 31
  220 0.4 4
  221 1.8 18
  249 5.5 55
  257 4.8 48
  258 0.18 2
  263 4 40
  271 3 30
  272 5.5 55
  273 0.65 7
  274 2 20
  279 18.5 185
  288 0.3 3
  289 0.05 1
  290 0.4 4
  291 0.2 2
  324 0.3 3
  337 0.04 0
  350 0.3 3
  352 0.6 6
  367 0.5 5
  380 0.01 0
  390 0.3 3
  403 0.2 2
  418 0.1 1
  436 0.3 3
//