ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006322
RECORD_TITLE: LABDA-7,14-DIEN-13(R)-OL-ALPHA-L-RHAMNOPYRANOSIDE 2,3-O-ISOPROPYLIDENE DERIVATIVE (2,2,2,3,3,3-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$NAME: LABDA-7,14-DIEN-13(R)-OL-ALPHA-L-RHAMNOPYRANOSIDE 2,3-O-ISOPROPYLIDENE DERIVATIVE (2,2,2,3,3,3-D6)
CH$NAME: LABDA-7,14-DIEN-13(R)-OL-ALPHA-L-RHAMNOPYRANOSIDE 2,3-O-HEXADEUTEROISOPROPYLIDENEN 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$IUPAC: InChI=1S/C29H48O5/c1-10-28(8,34-25-22(30)24-23(19(3)31-25)32-27(6,7)33-24)17-14-20-18(2)12-13-21-26(4,5)15-11-16-29(20,21)9/h10,12,19-25,30H,1,11,13-17H2,2-9H3/t19-,20-,21-,22+,23-,24-,25-,28-,29+/m0/s1/i6D3,7D3
CH$LINK: INCHIKEY XXWIHOYJEBPTAM-JKJNFHSYSA-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$SPLASH: splash10-1003-9730000000-a9c0dcca953c50670af0
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
  40 4.4 44
  41 30.6 306
  42 4.5 45
  43 7.39 74
  44 3.5 35
  45 9.5 95
  46 18.3 183
  47 0.36 4
  48 2.4 24
  49 3.5 35
  50 1.5 15
  51 0.45 5
  52 2.1 21
  53 9.5 95
  54 4.5 45
  55 4.95 50
  56 7.3 73
  57 33.5 335
  58 4.3 43
  59 0.4 4
  60 2.5 25
  61 7.3 73
  62 2.4 24
  63 0.22 2
  64 7.2 72
  65 67.3 673
  66 4.5 45
  67 1.45 15
  68 12.5 125
  69 32 320
  70 4.3 43
  71 3.2 32
  72 4.9 49
  73 9.5 95
  74 4.5 45
  75 0.35 4
  76 2.2 22
  77 8.3 83
  78 3.6 36
  79 1.47 15
  80 14 140
  81 44 440
  82 9.5 95
  83 2.08 21
  84 4.5 45
  85 9.4 94
  86 4 40
  87 0.45 5
  88 8 80
  89 2 20
  90 1.5 15
  91 1.25 13
  92 6 60
  93 24.8 248
  94 7 70
  95 2.36 24
  96 6 60
  97 7 70
  98 2.2 22
  99 1.7 17
  100 4.3 43
  101 5.2 52
  102 2.2 22
  103 0.31 3
  104 2.2 22
  105 14.5 145
  106 9.2 92
  107 2.2 22
  108 14.6 146
  109 35.1 351
  110 6.1 61
  111 0.59 6
  112 1.5 15
  113 1.5 15
  114 1 10
  115 0.3 3
  116 2.5 25
  117 3.7 37
  118 3 30
  119 1.72 17
  120 8.5 85
  121 14.2 142
  122 10.3 103
  123 1.14 11
  124 7 70
  125 6.1 61
  126 1.8 18
  127 0.25 3
  128 4.5 45
  129 12 120
  130 3 30
  131 0.16 2
  132 10.3 103
  133 7 70
  134 14.5 145
  135 0.6 6
  136 4.5 45
  137 2.2 22
  138 1 10
  139 0.12 1
  140 1.2 12
  141 3.6 36
  142 1.7 17
  143 0.19 2
  144 1.7 17
  145 36.8 368
  146 4.5 45
  147 0.77 8
  148 9.1 91
  149 9.5 95
  150 3.4 34
  151 0.2 2
  159 3.1 31
  160 1.5 15
  161 11 110
  162 0.45 5
  163 14.5 145
  164 4.5 45
  165 3.7 37
  166 0.19 2
  173 3.1 31
  174 2.5 25
  175 4.5 45
  176 0.35 4
  177 6.2 62
  178 2.5 25
  179 2.5 25
  186 0.15 2
  187 4.5 45
  188 3.5 35
  189 12 120
  190 0.62 6
  191 12 120
  192 10.5 105
  193 28.4 284
  194 0.45 5
  195 1.5 15
  201 11 110
  202 3.4 34
  203 0.6 6
  204 99.99 999
  205 19 190
  206 3.1 31
  207 0.15 2
  208 1.5 15
  209 11 110
  210 1.7 17
  211 0.15 2
  215 4.5 45
  216 1.5 15
  217 2.4 24
  218 0.18 2
  219 1.2 12
  229 2.1 21
  230 1.5 15
  231 0.15 2
  257 6.1 61
  258 2.4 24
  259 1.2 12
  262 0.32 3
  263 1.2 12
  271 18.5 185
  272 7.2 72
  273 0.45 5
  274 1.6 16
  288 0.9 9
  289 1.8 18
  290 0.14 1
  318 0.5 5
  319 0.5 5
  332 0.3 3
  344 0.04 0
  345 0.3 3
  383 0.5 5
  396 0.6 6
  400 0.04 0
  418 0.2 2
  449 0.1 1
  464 0.3 3
  465 0.01 0
  482 0.4 4
//