ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006321
RECORD_TITLE: LABDA-7,14-DIEN-13(R)-OL-BETA-D-FUCOPYRANOSIDE 3,4-O-ISOPROPYLIDENE DERIVATIVE; 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$NAME: LABDA-7,14-DIEN-13(R)-OL-BETA-D-FUCOPYRANOSIDE 3,4-O-ISOPROPYLIDENE DERIVATIVE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₄₈O₅
CH$EXACT_MASS: 476.35017
CH$SMILES: CC(C)(C2OC([H])(O4)C([H])(O)C(C(C([H])(C)4)3[H])(OC(C)(C)O3)[H])C([H])(C1(C)CC2)CC([H])=C(C)C(CCC([H])(C)C=C)1[H]
CH$IUPAC: InChI=1S/C29H48O5/c1-10-17(2)11-13-20-18(3)12-14-21-27(5,6)22(15-16-29(20,21)9)32-26-23(30)25-24(19(4)31-26)33-28(7,8)34-25/h10,12,17,19-26,30H,1,11,13-16H2,2-9H3/t17-,19-,20+,21+,22?,23-,24+,25-,26+,29-/m1/s1
CH$LINK: INCHIKEY IEIKJOXKWGQASR-IGPZGSHMSA-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$SPLASH: splash10-0pb9-9630000000-fe16923f18c541ad8218
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  40 1 10
  41 21.2 212
  42 3.2 32
  43 5 50
  44 1.5 15
  45 3.5 35
  52 1 10
  53 0.55 6
  54 1.1 11
  55 28.4 284
  56 3 30
  57 1.85 19
  58 2.5 25
  59 40 400
  60 3.4 34
  61 0.25 3
  65 2.5 25
  66 1.5 15
  67 8.6 86
  68 0.64 6
  69 18.8 188
  70 2 20
  71 13 130
  72 0.15 2
  73 7 70
  74 1 10
  77 5.5 55
  78 0.15 2
  79 8.9 89
  80 10.5 105
  81 35.5 355
  82 0.45 5
  83 8.7 87
  84 2.7 27
  85 5.5 55
  86 0.2 2
  87 3.5 35
  91 7 70
  92 3.5 35
  93 1.65 17
  94 5.5 55
  95 15.5 155
  96 3.5 35
  98 1.02 10
  99 13 130
  100 4 40
  101 5 50
  102 0.11 1
  103 1.1 11
  104 1 10
  105 8.4 84
  106 0.35 4
  107 11 110
  108 13.4 134
  109 33.4 334
  110 0.32 3
  111 3 30
  112 1 10
  113 3.5 35
  115 0.35 4
  116 1.5 15
  117 2 20
  118 1.5 15
  119 1.07 11
  120 6 60
  121 11.2 112
  122 8.5 85
  123 0.68 7
  124 3.5 35
  125 1.5 15
  127 2.5 25
  128 0.35 4
  129 13.5 135
  130 1.5 15
  143 1 10
  144 0.15 2
  145 5.5 55
  146 1 10
  147 4 40
  148 0.7 7
  149 5.5 55
  150 1.5 15
  151 1.5 15
  157 1.05 11
  158 1.5 15
  159 2.4 24
  160 1.4 14
  161 0.95 10
  162 3.5 35
  163 4 40
  164 1.5 15
  171 0.12 1
  173 1.5 15
  175 2.5 25
  176 1.5 15
  177 0.3 3
  187 8.5 85
  188 1.5 15
  189 9 90
  190 0.25 3
  191 13 130
  192 3.5 35
  193 1.5 15
  201 0.3 3
  202 1.5 15
  203 3.5 35
  204 99.99 999
  205 1.85 19
  206 3.9 39
  257 3.2 32
  258 1 10
  271 0.4 4
  272 5.5 55
  273 4 40
  274 1.2 12
  289 0.07 1
  331 0.4 4
  337 0.2 2
  390 0.3 3
  443 0.02 0
  461 2 20
  467 0.5 5
  476 0.1 1
//