ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006323
RECORD_TITLE: LABDA-7,14-DIEN-13(R)-OL-BETA-D-FUCOPYRANOSIDE 3,4-O-ISOPROPYLIDENE DERIVATIVE (3,3,3,4,4,4-D6); 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$NAME: LABDA-7,14-DIEN-13(R)-OL-BETA-D-FUCOPYRANOSIDE 3,4-O-ISOPROPYLIDENE DERIVATIVE (3,3,3,4,4,4-D6)
CH$NAME: LABDA-7,14-DIEN-13(R)-OL-BETA-D-FUCOPYRANOSIDE 3,4-O-HEXADEUTEROISOPROPYLIDENE DERIVATIVE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₄₈O₅
CH$EXACT_MASS: 476.35017
CH$SMILES: C(C=4C)(C(C3)(C)C([H])(CC([H])4)C(CC3)(C)C)(CCC(C=C)(OC(C([H])(O)2)([H])OC([H])(C)C([H])(C12[H])OC(O1)(C([2H])([2H])[2H])C([2H])([2H])[2H])C)[H]
CH$IUPAC: InChI=1S/C29H48O5/c1-10-28(8,34-25-22(30)24-23(19(3)31-25)32-27(6,7)33-24)17-14-20-18(2)12-13-21-26(4,5)15-11-16-29(20,21)9/h10,12,19-25,30H,1,11,13-17H2,2-9H3/t19-,20+,21+,22-,23+,24-,25+,28+,29-/m1/s1/i6D3,7D3
CH$LINK: INCHIKEY XXWIHOYJEBPTAM-QEZZSVBVSA-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$SPLASH: splash10-0ktf-9820000000-2bfc11cc782e55ee9c34
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
  40 1.5 15
  41 74 740
  42 10 100
  43 2.29 23
  44 5 50
  45 4 40
  46 6.5 65
  47 0.45 5
  48 3.4 34
  49 5.5 55
  50 4.2 42
  51 0.65 7
  52 7 70
  53 21 210
  54 11 110
  55 5.15 52
  56 10.5 105
  57 32 320
  58 6.5 65
  59 1.05 11
  60 6.5 65
  61 6.5 65
  62 3.5 35
  63 0.55 6
  64 4 40
  65 38.9 389
  66 6.5 65
  67 2.1 21
  68 6 60
  69 41 410
  70 10 100
  71 2.8 28
  72 6.5 65
  73 19 190
  74 6 60
  75 0.55 6
  76 4 40
  77 17.2 172
  78 5.5 55
  79 2.28 23
  80 18.5 185
  81 34.7 347
  82 12 120
  83 0.4 4
  84 19.5 195
  85 11.5 115
  86 3.5 35
  87 0.8 8
  88 10.7 107
  89 3.5 35
  90 3 30
  91 1.28 13
  92 7.2 72
  93 27.5 275
  94 11.5 115
  95 3.15 32
  96 10.5 105
  97 14 140
  98 5 50
  99 1.45 15
  100 6.5 65
  101 4 40
  102 3.5 35
  103 0.2 2
  104 2.8 28
  105 16.5 165
  106 7 70
  107 1.4 14
  108 10.5 105
  109 38.7 387
  110 10 100
  111 0.61 6
  112 2.5 25
  113 3.1 31
  114 2 20
  115 0.6 6
  116 5.5 55
  117 3 30
  118 24 240
  119 1.05 11
  120 6.5 65
  121 3.2 32
  122 5.5 55
  123 1.1 11
  124 5.5 55
  125 3 30
  126 6.5 65
  127 0.4 4
  128 21 210
  129 9 90
  130 12.7 127
  131 0.64 6
  132 18.4 184
  133 10.5 105
  134 26.7 267
  135 1.05 11
  136 5.5 55
  137 4.5 45
  138 3 30
  139 0.15 2
  140 1 10
  141 6.1 61
  142 3.5 35
  143 0.45 5
  144 7.8 78
  145 12.5 125
  146 6 60
  147 1.05 11
  148 13 130
  149 11.5 115
  150 5.5 55
  151 0.35 4
  152 2 20
  153 2 20
  154 1 10
  155 0.25 3
  156 3 30
  157 3.5 35
  158 5.5 55
  160 0.25 3
  161 12 120
  162 8 80
  163 13.5 135
  164 0.45 5
  165 6 60
  166 4 40
  167 2 20
  168 0.38 4
  169 2.8 28
  170 3 30
  171 4.1 41
  172 0.15 2
  173 5 50
  174 4 40
  175 8.7 87
  176 0.55 6
  177 6.8 68
  178 3.5 35
  179 3.5 35
  180 0.25 3
  181 3.5 35
  182 1.5 15
  183 3 30
  184 0.3 3
  185 3.5 35
  186 4.5 45
  187 6 60
  188 0.42 4
  189 16 160
  190 10.5 105
  191 30.5 305
  192 0.65 7
  193 10.5 105
  194 3 30
  204 99.99 999
  205 1.35 14
  206 4 40
  207 6.5 65
  208 4.5 45
  209 0.75 8
  210 2.5 25
  215 4.5 45
  216 3.5 35
  217 0.4 4
  218 3.5 35
  219 5.8 58
  220 5.8 58
  221 0.45 5
  255 3.5 35
  256 2.5 25
  257 6 60
  258 0.25 3
  259 2.5 25
  260 2 20
  261 1.5 15
  262 0.65 7
  263 2.5 25
  264 1.5 15
  269 3.1 31
  270 0.4 4
  271 5.5 55
  272 6.5 65
  273 2 20
  289 0.09 1
  290 0.3 3
  331 0.5 5
  340 0.3 3
  396 0.05 1
  430 0.3 3
  449 0.2 2
  464 2.2 22
  465 0.03 0
  482 0.3 3
//