ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006319
RECORD_TITLE: LABDA-7,14-DIEN-13(R)-OL-ALPHA-L-6-DEOXYIDOPYRANOSIDE; 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$NAME: LABDA-7,14-DIEN-13(R)-OL-ALPHA-L-6-DEOXYIDOPYRANOSIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₄₄O₅
CH$EXACT_MASS: 436.31887
CH$SMILES: CC(C)(C3)C([H])(C(C)1CC3)CC(=C(C([H])(CCC(OC([H])(C([H])(O)2)OC([H])(C)C([H])(O)C([H])(O)2)(C)C=C)1)C)[H]
CH$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-NBNQVVCBSA-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$SPLASH: splash10-0pxv-9620000000-1479872e01cf3a1ceee5
PK$NUM_PEAK: 219
PK$PEAK: m/z int. rel.int.
  40 7.5 75
  41 42 420
  42 19.5 195
  43 5.2 52
  44 24 240
  45 58.5 585
  46 14 140
  47 1.3 13
  48 6 60
  49 5 50
  50 2.8 28
  51 0.55 6
  52 3.5 35
  53 25.5 255
  54 8.5 85
  55 7.55 76
  56 14.5 145
  57 50 500
  58 23.5 235
  59 1.65 17
  60 55.5 555
  61 18 180
  62 1.5 15
  63 0.3 3
  64 1.5 15
  65 10.5 105
  66 4.5 45
  67 3.55 36
  68 19.5 195
  69 81 810
  70 14 140
  71 5.1 51
  72 12.5 125
  73 52.5 525
  74 11.5 115
  75 2.15 22
  76 59 590
  77 20.5 205
  78 30.5 305
  79 1.05 11
  80 32 320
  81 6 60
  82 13.5 135
  83 0.55 6
  84 1.5 15
  85 1.7 17
  86 6.5 65
  87 1.35 14
  88 5 50
  89 6 60
  90 2 20
  91 2.8 28
  92 9.5 95
  93 43 430
  94 17 170
  95 5.55 56
  96 13 130
  97 18 180
  98 12 120
  99 1.4 14
  100 7.5 75
  101 5.5 55
  102 5.5 55
  103 0.85 9
  104 3.5 35
  105 28 280
  106 11.5 115
  107 3.55 36
  108 25.5 255
  109 66 660
  110 14 140
  111 1.65 17
  112 9 90
  113 5.5 55
  114 2.5 25
  115 0.85 9
  116 3 30
  117 15 150
  118 5 50
  119 3.55 36
  120 12 120
  121 7.5 75
  122 6.5 65
  123 0.65 7
  124 13 130
  125 3.5 35
  126 8.3 83
  127 0.45 5
  128 7.5 75
  129 14 140
  130 3 30
  131 0.82 8
  132 4.5 45
  133 22.5 225
  134 11.5 115
  135 2.8 28
  136 13 130
  137 16.5 165
  138 8.5 85
  139 0.65 7
  140 3.5 35
  141 6 60
  142 4 40
  143 0.45 5
  144 4.5 45
  145 10.5 105
  146 5.5 55
  147 1.95 20
  148 13.5 135
  149 16.5 165
  150 6 60
  151 1.05 11
  152 5 50
  153 5 50
  154 2.5 25
  155 0.35 4
  156 2 20
  157 4.5 45
  158 2.5 25
  159 0.75 8
  160 2.5 25
  161 19.5 195
  162 7 70
  163 1.35 14
  164 13 130
  165 8 80
  166 5 50
  167 0.55 6
  168 1.5 15
  169 2.5 25
  170 1.5 15
  171 0.35 4
  172 1.5 15
  173 8.5 85
  174 3 30
  175 1 10
  176 5 50
  177 15 150
  178 5.5 55
  179 0.5 5
  180 3 30
  181 3 30
  182 2 20
  183 0.3 3
  184 1.5 15
  185 4.5 45
  186 2 20
  187 1.1 11
  188 5.5 55
  189 21.5 215
  190 7.5 75
  191 2.32 23
  192 7.1 71
  193 5.5 55
  194 3.5 35
  195 0.25 3
  196 1.5 15
  197 1.5 15
  198 1 10
  199 0.35 4
  200 1.5 15
  201 8.5 85
  202 5 50
  203 0.8 8
  204 99.99 999
  205 27.4 274
  206 7 70
  207 0.55 6
  208 2.5 25
  209 2 20
  215 3.5 35
  216 0.2 2
  217 4.5 45
  218 4.5 45
  219 5 50
  220 0.6 6
  221 4.5 45
  222 2.5 25
  233 2 20
  243 0.2 2
  244 1 10
  245 2.5 25
  246 1 10
  247 0.1 1
  255 3.5 35
  257 5.5 55
  258 2.5 25
  259 0.28 3
  261 2.5 25
  262 2.3 23
  263 1.5 15
  270 0.25 3
  271 9.5 95
  272 7.5 75
  273 5 50
  274 0.3 3
  275 3 30
  276 2 20
  286 1 10
  287 0.13 1
  288 2.6 26
  289 2.4 24
  290 1.5 15
  302 0.11 1
  303 1 10
  304 1.7 17
  305 0.9 9
  306 0.08 1
  316 0.4 4
  318 0.6 6
  320 0.5 5
  322 0.05 1
  331 1.1 11
  332 0.5 5
  337 0.4 4
  350 0.04 0
  403 0.1 1
  418 0.2 2
  436 0.3 3
//