ACCESSION: MSBNK-RIKEN-PR307822
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$SPLASH: splash10-001i-0429300000-943cc04c7d908c0443b5
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  72.98953 23.0 23
  72.99534 17.0 17
  73.02579 6.0 6
  83.048 6.0 6
  87.04616 7.0 7
  97.02882 19.0 19
  101.02286 6.0 6
  111.00565 9.0 9
  113.02225 43.0 43
  113.02843 15.0 15
  123.04298 6.0 6
  125.02276 237.0 237
  126.02159 6.0 6
  126.02985 12.0 12
  126.04124 9.0 9
  127.04671 7.0 7
  129.09146 12.0 12
  132.05939 6.0 6
  136.01201 7.0 7
  137.0154 6.0 6
  137.05873 10.0 10
  141.01947 70.0 70
  143.03606 14.0 14
  143.09422 6.0 6
  147.04741 6.0 6
  147.07152 6.0 6
  149.0963 6.0 6
  154.13097 6.0 6
  159.05186 7.0 7
  160.04771 6.0 6
  161.0887 7.0 7
  163.11142 13.0 13
  165.05116 7.0 7
  173.02582 8.0 8
  174.0636 6.0 6
  177.09332 6.0 6
  177.10071 6.0 6
  178.0972 7.0 7
  179.11084 6.0 6
  183.04625 7.0 7
  187.04739 6.0 6
  188.04646 21.0 21
  191.03111 8.0 8
  191.03818 8.0 8
  191.09856 6.0 6
  191.10744 6.0 6
  192.03561 13.0 13
  193.0455 6.0 6
  193.09079 6.0 6
  195.092 10.0 10
  195.09958 9.0 9
  202.05904 13.0 13
  203.10205 6.0 6
  203.13792 6.0 6
  206.09123 7.0 7
  207.12804 8.0 8
  207.13744 6.0 6
  207.85077 7.0 7
  209.0412 7.0 7
  209.07838 8.0 8
  213.1377 7.0 7
  215.14412 21.0 21
  217.11526 6.0 6
  225.09105 8.0 8
  229.0495 6.0 6
  229.11452 11.0 11
  230.088 13.0 13
  231.07124 7.0 7
  231.08727 6.0 6
  231.13712 12.0 12
  233.02177 6.0 6
  233.12132 6.0 6
  234.17097 6.0 6
  234.86124 9.0 9
  234.94681 6.0 6
  241.11951 6.0 6
  241.13147 8.0 8
  241.22923 7.0 7
  242.12718 6.0 6
  245.11354 6.0 6
  247.09288 7.0 7
  247.12427 6.0 6
  248.1116 6.0 6
  249.15712 6.0 6
  259.13467 52.0 52
  265.09683 7.0 7
  265.10614 6.0 6
  272.52402 6.0 6
  275.13159 6.0 6
  277.13803 13.0 13
  277.14795 23.0 23
  278.14813 8.0 8
  279.12119 6.0 6
  279.14642 8.0 8
  281.12924 6.0 6
  297.10519 6.0 6
  303.11896 24.0 24
  304.13162 6.0 6
  321.13196 47.0 47
  322.15018 6.0 6
  322.16025 7.0 7
  323.11777 7.0 7
  337.12573 6.0 6
  341.08539 6.0 6
  365.10388 9.0 9
  365.12198 27.0 27
  365.14066 19.0 19
  366.11075 6.0 6
  383.13373 1000.0 999
  384.13202 100.0 100
  384.14798 31.0 31
  385.12686 20.0 20
  385.14212 31.0 31
  386.13171 6.0 6
  395.12268 8.0 8
  403.11493 6.0 6
  411.12357 83.0 83
  412.14392 7.0 7
  412.17264 6.0 6
  413.14197 9.0 9
  422.12054 6.0 6
  439.1239 339.0 339
//