ACCESSION: MSBNK-RIKEN-PR303815
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$SPLASH: splash10-004i-0275900000-8c7d441db89dc87601b2
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
  95.0783 7.0 7
  95.08846 6.0 6
  98.03586 6.0 6
  107.08767 8.0 8
  113.09888 7.0 7
  117.06544 5.0 5
  133.09579 5.0 5
  145.06514 6.0 6
  145.10176 6.0 6
  148.09515 6.0 6
  149.02208 6.0 6
  153.05659 5.0 5
  153.08023 6.0 6
  155.0825 6.0 6
  156.09483 6.0 6
  159.03026 7.0 7
  159.04573 10.0 10
  159.08086 6.0 6
  159.11601 13.0 13
  163.0428 15.0 15
  167.05528 9.0 9
  171.07689 5.0 5
  171.11441 8.0 8
  173.06075 7.0 7
  173.09608 12.0 12
  175.1125 6.0 6
  177.09486 7.0 7
  178.07382 5.0 5
  179.09235 9.0 9
  182.10576 6.0 6
  183.10992 8.0 8
  184.04065 6.0 6
  184.08412 5.0 5
  185.09448 14.0 14
  186.06209 5.0 5
  186.09131 12.0 12
  187.03476 10.0 10
  187.07724 9.0 9
  187.11855 8.0 8
  191.06937 5.0 5
  192.10231 5.0 5
  195.08661 7.0 7
  196.08516 9.0 9
  197.06621 6.0 6
  197.09207 5.0 5
  197.10164 5.0 5
  197.13092 7.0 7
  198.1367 10.0 10
  199.03749 6.0 6
  199.07954 10.0 10
  199.11047 5.0 5
  201.09325 20.0 20
  203.11009 8.0 8
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  297.1088 53.0 53
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  305.09766 25.0 25
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  379.15134 50.0 50
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  425.06152 5.0 5
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  425.14569 1000.0 999
//