ACCESSION: MSBNK-RIKEN-PR307832
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$SPLASH: splash10-004i-1930000000-d21dba3e577fbcba46ce
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  57.03416 13.0 13
  69.03201 13.0 13
  72.99246 77.0 77
  73.02953 6.0 6
  83.01318 12.0 12
  85.02837 6.0 6
  85.21464 6.0 6
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  87.04557 13.0 13
  87.10402 7.0 7
  97.02726 76.0 76
  99.04538 6.0 6
  99.0832 13.0 13
  100.98451 8.0 8
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  113.02339 288.0 288
  114.03056 6.0 6
  121.10423 6.0 6
  125.02304 1000.0 999
  126.02253 17.0 17
  126.03026 23.0 23
  127.02853 7.0 7
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  133.10094 7.0 7
  136.02032 6.0 6
  137.01842 7.0 7
  137.05666 7.0 7
  139.03746 7.0 7
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  141.01744 84.0 84
  142.01968 26.0 26
  143.03391 16.0 16
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  149.09628 12.0 12
  151.0387 6.0 6
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  177.08763 65.0 65
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  383.12131 24.0 24
  383.13467 51.0 51
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  412.13593 6.0 6
//