ACCESSION: MSBNK-RIKEN-PR308769
RECORD_TITLE: Ginkgolide B; 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$NAME: Ginkgolide B
CH$COMPOUND_CLASS: Ginkgolides and bilobalides
CH$FORMULA: C₂₀H₂₄O₁₀
CH$EXACT_MASS: 424.402
CH$SMILES: CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O
CH$IUPAC: InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3
CH$LINK: INCHIKEY SQOJOAFXDQDRGF-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 5.34
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 423.12967

PK$SPLASH: splash10-014i-0329200000-efb92b746649ff88b2a8
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  69.03618 27.0 6
  72.98952 79.0 18
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  87.04194 18.0 4
  97.0249 18.0 4
  97.03149 21.0 5
  113.02342 680.0 159
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  122.03697 20.0 5
  125.02368 1037.0 242
  126.02319 63.0 15
  126.03035 52.0 12
  129.01677 20.0 5
  141.01132 22.0 5
  141.01976 88.0 21
  142.02301 20.0 5
  143.02827 19.0 4
  143.03986 18.0 4
  147.0403 39.0 9
  149.05586 56.0 13
  157.06827 19.0 4
  160.05087 25.0 6
  165.12276 18.0 4
  175.02913 19.0 4
  175.04889 18.0 4
  175.07005 20.0 5
  179.1033 24.0 6
  179.11502 21.0 5
  181.1227 18.0 4
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  187.11119 43.0 10
  190.05688 20.0 5
  193.1201 20.0 5
  204.11366 47.0 11
  206.12984 18.0 4
  207.09961 25.0 6
  208.11269 25.0 6
  209.03973 18.0 4
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  216.14282 21.0 5
  216.15269 20.0 5
  217.1572 27.0 6
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  229.11761 18.0 4
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  231.13031 49.0 11
  232.10051 22.0 5
  232.12125 63.0 15
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  243.13521 92.0 21
  243.14995 39.0 9
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  251.19514 20.0 5
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  323.16318 29.0 7
  349.12155 65.0 15
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  367.13882 4277.0 999
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  395.1254 98.0 23
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  396.5033 20.0 5
  408.99176 21.0 5
  423.12857 1593.0 372
//