ACCESSION: MSBNK-RIKEN-PR308770
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: Annotation level-1

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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.33
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 439.12459

PK$SPLASH: splash10-001i-0429200000-3376a41b639748f3df72
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  72.99249 86.0 26
  82.08027 19.0 6
  83.04498 18.0 5
  85.02264 20.0 6
  85.03111 37.0 11
  97.02884 18.0 5
  99.69784 19.0 6
  113.02515 331.0 99
  114.03083 33.0 10
  118.50366 21.0 6
  121.02392 19.0 6
  125.02313 918.0 274
  126.0237 95.0 28
  130.00711 23.0 7
  131.04842 22.0 7
  134.03342 18.0 5
  135.04274 52.0 16
  137.0571 18.0 5
  141.0204 141.0 42
  142.02414 44.0 13
  143.03178 49.0 15
  149.1012 18.0 5
  159.07742 18.0 5
  165.11612 26.0 8
  166.04842 20.0 6
  173.09111 28.0 8
  174.05991 25.0 7
  174.07051 54.0 16
  175.1106 31.0 9
  177.09113 41.0 12
  185.0649 21.0 6
  191.11363 20.0 6
  192.03807 23.0 7
  193.04501 18.0 5
  193.11826 19.0 6
  195.10435 20.0 6
  200.06102 25.0 7
  202.06169 16.0 5
  202.06808 38.0 11
  203.07051 18.0 5
  207.09897 48.0 14
  210.11781 19.0 6
  214.12842 18.0 5
  219.11404 25.0 7
  220.06688 20.0 6
  220.10672 19.0 6
  229.11557 18.0 5
  230.09492 21.0 6
  230.10742 21.0 6
  231.13396 36.0 11
  231.14484 52.0 16
  232.13622 23.0 7
  233.16002 20.0 6
  235.13867 18.0 5
  241.11983 19.0 6
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  247.09644 20.0 6
  247.55472 18.0 5
  248.09607 37.0 11
  248.13567 20.0 6
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  259.13565 158.0 47
  260.12503 18.0 5
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  276.14267 18.0 5
  277.15021 92.0 27
  277.75519 23.0 7
  278.14587 37.0 11
  279.11465 20.0 6
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  281.13074 37.0 11
  285.11322 20.0 6
  292.10504 21.0 6
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  303.1051 18.0 5
  303.12854 33.0 10
  307.1246 18.0 5
  309.13925 21.0 6
  319.11975 44.0 13
  320.48529 19.0 6
  321.12994 199.0 59
  321.14371 48.0 14
  322.12991 38.0 11
  322.14447 38.0 11
  323.14938 36.0 11
  337.1315 38.0 11
  339.15704 18.0 5
  347.1113 19.0 6
  355.14758 18.0 5
  365.1149 43.0 13
  365.12567 83.0 25
  366.13358 25.0 7
  377.11267 20.0 6
  377.34 33.0 10
  383.13153 3350.0 999
  383.16919 19.0 6
  384.13864 410.0 122
  384.16919 18.0 5
  385.00278 18.0 5
  385.12738 21.0 6
  385.13571 52.0 16
  385.15781 18.0 5
  386.7782 20.0 6
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  395.12552 37.0 11
  396.1391 23.0 7
  411.12375 258.0 77
  412.14322 32.0 10
  413.11655 34.0 10
  439.12198 1100.0 328
//