ACCESSION: MSBNK-RIKEN-PR303803
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$SPLASH: splash10-004i-0386900000-8f6308643b422bb3b9dd
PK$NUM_PEAK: 230
PK$PEAK: m/z int. rel.int.
  55.05659 5.0 5
  69.06559 6.0 6
  74.66629 5.0 5
  105.07487 6.0 6
  109.03346 10.0 10
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  121.06905 8.0 8
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  127.07694 6.0 6
  131.04967 6.0 6
  137.02167 6.0 6
  145.10597 6.0 6
  147.07867 11.0 11
  149.06311 5.0 5
  153.63832 10.0 10
  156.0632 5.0 5
  157.09901 24.0 24
  159.08215 12.0 12
  159.1207 5.0 5
  160.12315 5.0 5
  163.05629 6.0 6
  163.1181 9.0 9
  165.09875 6.0 6
  169.10556 17.0 17
  173.05247 6.0 6
  174.03534 8.0 8
  177.0461 16.0 16
  177.08557 6.0 6
  178.0766 8.0 8
  182.10396 11.0 11
  183.09102 7.0 7
  185.06773 7.0 7
  185.093 24.0 24
  185.15002 5.0 5
  187.03473 8.0 8
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  189.08562 6.0 6
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  189.12843 11.0 11
  190.08922 5.0 5
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  191.11481 6.0 6
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  192.08266 7.0 7
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  197.13237 6.0 6
  198.1021 5.0 5
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//