ACCESSION: MSBNK-RIKEN-PR307855
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$SPLASH: splash10-01t9-2900000000-5d021ca5182c63cd0f33
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  55.01714 45.0 45
  69.03484 288.0 288
  72.99159 137.0 137
  73.0308 45.0 45
  74.99922 47.0 47
  85.02597 45.0 45
  96.99522 50.0 50
  97.02922 540.0 539
  109.02909 99.0 99
  111.00455 47.0 47
  111.04665 57.0 57
  113.02291 995.0 994
  113.09433 42.0 42
  114.02793 45.0 45
  119.04655 50.0 50
  119.05167 57.0 57
  120.05068 97.0 97
  120.06071 47.0 47
  121.0995 42.0 42
  122.03612 45.0 45
  122.04296 45.0 45
  123.08127 47.0 47
  124.01505 50.0 50
  125.02347 1000.0 999
  129.03888 57.0 57
  133.06612 87.0 87
  134.03328 47.0 47
  135.04056 47.0 47
  135.1324 59.0 59
  138.03101 47.0 47
  138.06363 75.0 75
  141.01932 120.0 120
  143.04866 42.0 42
  146.0674 50.0 50
  152.04907 78.0 78
  161.06178 71.0 71
  161.09668 64.0 64
  161.12732 52.0 52
  171.05331 47.0 47
  173.02805 125.0 125
  173.05229 94.0 94
  173.06906 130.0 130
  176.01833 47.0 47
  177.09134 311.0 311
  181.14447 50.0 50
  184.04803 42.0 42
  186.03889 54.0 54
  189.05281 52.0 52
  191.03322 47.0 47
  203.03905 57.0 57
  211.07207 50.0 50
  213.12427 45.0 45
  217.12546 42.0 42
  229.08801 47.0 47
  235.09874 47.0 47
  241.08795 59.0 59
  241.12097 59.0 59
//