ACCESSION: MSBNK-RIKEN-PR303825
RECORD_TITLE: Ginkgolide B; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Ginkgolide B
CH$COMPOUND_CLASS: Ginkgolides and bilobalides
CH$FORMULA: C₂₀H₂₄O₁₀
CH$EXACT_MASS: 424.402
CH$SMILES: C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O
CH$IUPAC: InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1
CH$LINK: INCHIKEY SQOJOAFXDQDRGF-MMQTXUMRSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.359533
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 425.1442234

PK$SPLASH: splash10-0aor-0910000000-7c24baf4a1d7d1752594
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
  59.05183 77.0 77
  63.25972 109.0 109
  69.07188 177.0 177
  78.70854 73.0 73
  79.73487 145.0 145
  81.07079 185.0 185
  83.00754 97.0 97
  83.01334 81.0 81
  85.02785 93.0 93
  91.05078 101.0 101
  91.05753 310.0 310
  95.08894 69.0 69
  97.03178 73.0 73
  101.02164 133.0 133
  105.07247 310.0 310
  108.04958 125.0 125
  108.08395 69.0 69
  109.06757 73.0 73
  109.0969 69.0 69
  112.0878 81.0 81
  115.05064 310.0 310
  116.06323 121.0 121
  117.02429 89.0 89
  117.03255 73.0 73
  117.06961 81.0 81
  118.0442 73.0 73
  119.07206 89.0 89
  119.08414 97.0 97
  120.05856 69.0 69
  120.09461 69.0 69
  122.03593 109.0 109
  123.02068 69.0 69
  125.01934 93.0 93
  128.04778 73.0 73
  128.06075 121.0 121
  128.06676 77.0 77
  129.06929 69.0 69
  131.05515 69.0 69
  131.06456 69.0 69
  131.08253 161.0 161
  132.06801 81.0 81
  133.02783 101.0 101
  133.06116 101.0 101
  133.06773 194.0 194
  134.07083 133.0 133
  135.0416 157.0 157
  135.0509 133.0 133
  141.06183 85.0 85
  141.06911 73.0 73
  142.07448 149.0 149
  142.08214 181.0 181
  143.02734 69.0 69
  143.08492 81.0 81
  144.09293 185.0 185
  144.09998 101.0 101
  145.07076 97.0 97
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  147.08174 141.0 141
  149.09108 93.0 93
  151.04134 69.0 69
  153.07497 81.0 81
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  155.08521 1000.0 999
  156.06198 85.0 85
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  157.10281 435.0 435
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  166.06956 133.0 133
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  178.06915 109.0 109
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  182.08072 77.0 77
  182.11095 69.0 69
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  185.10191 101.0 101
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  189.04799 81.0 81
  189.05489 77.0 77
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  194.11237 101.0 101
  195.07544 77.0 77
  195.08241 81.0 81
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  197.10179 93.0 93
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//