ACCESSION: MSBNK-RIKEN-PR307717
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$SMILES: CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O
CH$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
CH$LINK: INCHIKEY SQOJOAFXDQDRGF-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.343283
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 423.12967054783

PK$SPLASH: splash10-01t9-0920000000-ea6d360cfa65c5dd0bf4
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  69.0349 15.0 15
  72.99184 29.0 29
  72.99657 11.0 11
  73.02935 7.0 7
  85.02855 18.0 18
  87.045 7.0 7
  88.00904 7.0 7
  93.08789 7.0 7
  97.03059 39.0 39
  98.03159 7.0 7
  99.04113 7.0 7
  99.67413 9.0 9
  113.02345 843.0 842
  114.02709 15.0 15
  114.03425 10.0 10
  115.03149 16.0 16
  125.02306 1000.0 999
  125.07874 7.0 7
  126.02499 8.0 8
  126.03015 7.0 7
  137.05707 9.0 9
  141.0195 97.0 97
  142.02924 19.0 19
  143.02971 15.0 15
  143.03706 21.0 21
  144.03358 7.0 7
  144.08992 7.0 7
  148.12071 7.0 7
  149.06215 7.0 7
  163.11336 7.0 7
  164.03993 13.0 13
  164.12006 7.0 7
  165.05357 7.0 7
  165.06088 7.0 7
  166.12997 9.0 9
  174.03195 8.0 8
  174.07249 8.0 8
  175.03378 7.0 7
  175.04428 24.0 24
  175.10835 7.0 7
  179.10355 16.0 16
  179.11273 13.0 13
  180.11232 22.0 22
  181.1283 13.0 13
  185.06526 11.0 11
  186.06863 32.0 32
  187.11548 8.0 8
  187.14418 7.0 7
  192.04501 7.0 7
  193.12848 10.0 10
  195.12622 9.0 9
  197.11313 7.0 7
  203.07416 10.0 10
  203.09946 7.0 7
  204.03978 7.0 7
  204.10913 8.0 8
  205.16653 7.0 7
  207.10275 11.0 11
  209.04739 31.0 31
  209.09978 7.0 7
  209.12241 18.0 18
  215.14221 43.0 43
  216.03474 7.0 7
  217.13046 8.0 8
  219.10315 7.0 7
  221.15758 8.0 8
  223.12889 7.0 7
  225.10986 7.0 7
  231.09976 28.0 28
  231.11038 12.0 12
  231.13722 8.0 8
  232.07263 9.0 9
  232.1059 49.0 49
  232.14073 7.0 7
  233.12267 24.0 24
  233.15387 18.0 18
  234.15446 7.0 7
  235.1367 9.0 9
  243.13541 7.0 7
  243.14539 21.0 21
  247.12895 8.0 8
  248.1443 7.0 7
  249.11406 16.0 16
  249.64937 7.0 7
  250.12193 10.0 10
  253.10483 9.0 9
  256.112 8.0 8
  259.13245 25.0 25
  259.14883 7.0 7
  260.09396 7.0 7
  260.14322 10.0 10
  261.14871 45.0 45
  261.16589 7.0 7
  262.15564 9.0 9
  262.16663 7.0 7
  264.12534 7.0 7
  271.14655 11.0 11
  275.12991 7.0 7
  276.10941 7.0 7
  276.13651 7.0 7
  277.14624 7.0 7
  279.14871 7.0 7
  287.12833 66.0 66
  288.13342 9.0 9
  291.12619 8.0 8
  297.57812 8.0 8
  305.1319 19.0 19
  305.14157 20.0 20
  307.12399 14.0 14
  321.13782 7.0 7
  349.12311 18.0 18
  349.13583 16.0 16
  350.13272 7.0 7
  367.14136 102.0 102
  368.12354 8.0 8
  368.1427 7.0 7
  368.1582 8.0 8
//