ACCESSION: MSBNK-RIKEN-PR307699
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: registered in RIKEN PlaSMA

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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.343283
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 423.12967054783

PK$SPLASH: splash10-01t9-0920000000-2d643602a31f882d3ebe
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  69.03284 6.0 6
  70.03247 8.0 8
  72.99234 68.0 68
  73.02605 24.0 24
  73.99622 7.0 7
  87.04287 7.0 7
  87.04688 7.0 7
  95.04686 8.0 8
  97.02912 31.0 31
  113.02354 684.0 683
  114.02195 6.0 6
  114.03145 25.0 25
  115.02005 13.0 13
  115.02612 6.0 6
  122.03338 6.0 6
  125.02325 1000.0 999
  126.02261 7.0 7
  126.02996 26.0 26
  126.04324 9.0 9
  127.02882 6.0 6
  127.04463 20.0 20
  134.04205 12.0 12
  135.03821 7.0 7
  135.11331 7.0 7
  138.05872 7.0 7
  139.00389 8.0 8
  140.9951 8.0 8
  141.01501 31.0 31
  141.02193 32.0 32
  143.0294 14.0 14
  144.02856 7.0 7
  147.12282 7.0 7
  148.05467 7.0 7
  149.06001 10.0 10
  151.03653 7.0 7
  151.11914 6.0 6
  158.07233 7.0 7
  161.09453 15.0 15
  165.05479 42.0 42
  165.12575 8.0 8
  174.03325 57.0 57
  175.03671 43.0 43
  175.04623 8.0 8
  175.11382 14.0 14
  177.05754 10.0 10
  177.08301 6.0 6
  177.12025 7.0 7
  179.10495 7.0 7
  179.11215 28.0 28
  180.11003 7.0 7
  181.12401 18.0 18
  186.06168 8.0 8
  188.10834 8.0 8
  190.13582 6.0 6
  191.1053 7.0 7
  193.12543 7.0 7
  194.12469 7.0 7
  195.1474 7.0 7
  198.01805 7.0 7
  200.11609 8.0 8
  202.0594 11.0 11
  203.10583 8.0 8
  204.11987 27.0 27
  205.12016 6.0 6
  205.14949 6.0 6
  207.11317 7.0 7
  209.04863 7.0 7
  209.11055 7.0 7
  210.12509 7.0 7
  212.35417 8.0 8
  215.13826 35.0 35
  215.1488 19.0 19
  217.13472 15.0 15
  219.10814 6.0 6
  220.09769 7.0 7
  221.1252 8.0 8
  225.1105 14.0 14
  225.12901 7.0 7
  230.06117 7.0 7
  231.09296 8.0 8
  231.10458 23.0 23
  232.09325 7.0 7
  232.10928 23.0 23
  232.14635 6.0 6
  233.11609 37.0 37
  233.15016 8.0 8
  235.15732 9.0 9
  244.13678 20.0 20
  246.12381 11.0 11
  247.13315 7.0 7
  248.15276 9.0 9
  249.10951 15.0 15
  253.10135 9.0 9
  259.13376 25.0 25
  259.14865 6.0 6
  260.14218 14.0 14
  261.10278 7.0 7
  261.11765 6.0 6
  261.13181 6.0 6
  261.14496 32.0 32
  261.15494 28.0 28
  263.12903 6.0 6
  275.12537 14.0 14
  275.14093 7.0 7
  276.1178 6.0 6
  277.15213 7.0 7
  287.13232 49.0 49
  287.15872 6.0 6
  288.12317 7.0 7
  288.13461 23.0 23
  293.13501 14.0 14
  305.13763 37.0 37
  306.14026 7.0 7
  323.15225 6.0 6
  349.12064 9.0 9
  349.1326 7.0 7
  349.14886 7.0 7
  350.12845 13.0 13
  367.13229 29.0 29
  367.15454 7.0 7
  368.1265 7.0 7
  368.13593 16.0 16
//