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MassBank Record: MSBNK-RIKEN-PR307837

Ginkgolide C; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR307837
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$SPLASH: splash10-004i-3910000000-6d6ad8fe154911df78c2
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  69.03201 269.0 269
  69.04069 109.0 109
  72.99015 102.0 102
  72.99451 86.0 86
  73.02731 77.0 77
  80.02151 42.0 42
  81.03474 46.0 46
  85.02534 42.0 42
  93.03136 46.0 46
  97.02656 302.0 302
  97.03077 97.0 97
  98.02633 72.0 72
  108.0173 42.0 42
  110.03326 46.0 46
  113.02329 311.0 311
  114.02794 46.0 46
  115.02303 44.0 44
  121.02648 51.0 51
  121.10537 44.0 44
  125.02178 1000.0 999
  126.02948 216.0 216
  130.04401 42.0 42
  134.03406 58.0 58
  136.01569 46.0 46
  137.09763 46.0 46
  137.10362 49.0 49
  138.03029 42.0 42
  139.02971 42.0 42
  145.03204 93.0 93
  145.10812 49.0 49
  149.10306 51.0 51
  150.035 44.0 44
  151.11658 63.0 63
  156.05136 42.0 42
  158.06836 49.0 49
  159.07745 49.0 49
  161.05943 44.0 44
  161.09306 44.0 44
  164.04422 58.0 58
  167.10443 44.0 44
  174.06532 84.0 84
  175.0265 53.0 53
  176.04303 84.0 84
  177.09052 269.0 269
  179.116 46.0 46
  187.04234 46.0 46
  188.04512 42.0 42
  188.1273 42.0 42
  190.06145 58.0 58
  191.10498 46.0 46
  191.1134 58.0 58
  193.08537 46.0 46
  197.0914 42.0 42
  199.04385 53.0 53
  201.0517 44.0 44
  202.06142 90.0 90
  202.51964 46.0 46
  207.10106 95.0 95
  207.14146 111.0 111
  216.11922 44.0 44
  223.0952 42.0 42
  226.10289 44.0 44
  229.11888 44.0 44
  233.13585 79.0 79
  256.12643 46.0 46
  257.11258 56.0 56
  259.12589 42.0 42
  313.98746 42.0 42
//

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