ACCESSION: MSBNK-RIKEN-PR307842
RECORD_TITLE: Ginkgolide C; 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$NAME: Ginkgolide C
CH$COMPOUND_CLASS: Ginkgolides and bilobalides
CH$FORMULA: C₂₀H₂₄O₁₁
CH$EXACT_MASS: 440.401
CH$SMILES: CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O
CH$IUPAC: InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3
CH$LINK: INCHIKEY AMOGMTLMADGEOQ-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 4.331234
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 439.12458514783

PK$SPLASH: splash10-001i-0329200000-fde84e749172450b7f06
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  72.99205 28.0 28
  97.02892 5.0 5
  97.0331 5.0 5
  113.0251 118.0 118
  117.71708 5.0 5
  121.06516 6.0 6
  123.08439 6.0 6
  125.00775 6.0 6
  125.02386 230.0 230
  125.5507 6.0 6
  129.01634 7.0 7
  141.01788 66.0 66
  142.02188 13.0 13
  143.03136 5.0 5
  144.05923 8.0 8
  147.0062 7.0 7
  151.1067 6.0 6
  160.05487 7.0 7
  161.06816 6.0 6
  173.05463 5.0 5
  174.0625 5.0 5
  175.0733 7.0 7
  177.09023 5.0 5
  187.1431 6.0 6
  190.06635 8.0 8
  191.02579 5.0 5
  191.03537 6.0 6
  191.11696 7.0 7
  195.10004 5.0 5
  196.10873 5.0 5
  197.13158 7.0 7
  202.06233 20.0 20
  202.09721 6.0 6
  205.09 5.0 5
  207.11482 5.0 5
  213.12526 12.0 12
  214.13049 5.0 5
  220.08034 16.0 16
  221.15759 6.0 6
  223.08076 7.0 7
  226.10152 6.0 6
  230.08609 5.0 5
  230.10492 5.0 5
  230.40126 5.0 5
  231.13745 5.0 5
  232.13525 6.0 6
  241.10982 5.0 5
  241.12051 16.0 16
  242.12105 5.0 5
  246.05289 8.0 8
  247.0945 27.0 27
  249.14577 17.0 17
  257.12296 5.0 5
  258.12509 6.0 6
  259.13629 42.0 42
  260.13455 17.0 17
  265.10651 5.0 5
  265.14322 7.0 7
  275.12421 7.0 7
  277.13687 11.0 11
  277.14694 21.0 21
  277.16052 5.0 5
  278.11282 5.0 5
  281.1384 19.0 19
  285.10062 7.0 7
  287.11862 7.0 7
  297.10187 5.0 5
  303.12415 42.0 42
  320.52466 5.0 5
  321.12921 48.0 48
  323.1012 6.0 6
  331.12457 5.0 5
  351.11276 10.0 10
  365.04999 6.0 6
  365.1149 21.0 21
  365.13098 31.0 31
  366.1283 5.0 5
  367.12411 6.0 6
  367.14514 11.0 11
  377.12903 5.0 5
  383.13403 1000.0 999
  383.17548 5.0 5
  384.1377 152.0 152
  384.1665 7.0 7
  384.52393 6.0 6
  385.02261 6.0 6
  385.14114 13.0 13
  411.10953 5.0 5
  411.13229 39.0 39
  411.15704 5.0 5
  413.12994 5.0 5
  439.12277 339.0 339
//