ACCESSION: MSBNK-RIKEN-PR303829
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$SPLASH: splash10-004i-0375900000-34e107ff522356c8d7be
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
  91.05721 7.0 7
  97.02973 13.0 13
  119.08138 6.0 6
  123.07991 6.0 6
  127.03821 7.0 7
  135.0455 6.0 6
  137.06062 6.0 6
  141.07159 10.0 10
  145.01918 5.0 5
  145.06647 39.0 39
  147.07802 6.0 6
  147.12892 5.0 5
  151.00464 6.0 6
  151.8289 7.0 7
  153.07463 7.0 7
  157.10065 14.0 14
  159.07443 6.0 6
  159.08034 16.0 16
  161.06281 10.0 10
  162.06409 8.0 8
  163.04164 7.0 7
  164.12218 6.0 6
  167.04088 6.0 6
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  169.06041 9.0 9
  169.0995 6.0 6
  171.07288 6.0 6
  173.06105 6.0 6
  173.09576 13.0 13
  176.07394 6.0 6
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  177.05124 24.0 24
  177.09711 6.0 6
  183.12309 6.0 6
  185.05919 6.0 6
  185.09502 6.0 6
  187.07368 9.0 9
  187.10979 9.0 9
  189.06543 8.0 8
  191.03531 6.0 6
  191.10231 9.0 9
  195.09024 5.0 5
  195.12215 14.0 14
  197.08942 6.0 6
  198.07054 6.0 6
  201.08421 9.0 9
  201.09462 13.0 13
  203.03448 11.0 11
  203.11464 7.0 7
  207.02225 5.0 5
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  425.14572 1000.0 999
  425.18979 6.0 6
//