ACCESSION: MSBNK-RIKEN-PR307812
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$SPLASH: splash10-004i-0930000000-fefd4d3e578a1a86a62d
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  72.98901 47.0 47
  72.99324 30.0 30
  73.02752 24.0 24
  81.0322 9.0 9
  81.34072 8.0 8
  85.02799 9.0 9
  87.04285 9.0 9
  97.02944 44.0 44
  99.04355 19.0 19
  108.05692 9.0 9
  109.02634 8.0 8
  113.02281 268.0 268
  114.02512 10.0 10
  115.02202 12.0 12
  116.64407 8.0 8
  123.04829 9.0 9
  125.02361 1000.0 999
  126.02509 49.0 49
  127.02697 8.0 8
  127.03609 10.0 10
  129.01976 28.0 28
  129.08945 11.0 11
  130.0219 18.0 18
  137.01611 9.0 9
  137.06168 21.0 21
  139.05191 9.0 9
  141.01768 45.0 45
  143.03589 49.0 49
  144.03297 9.0 9
  147.04073 19.0 19
  147.1131 8.0 8
  149.06303 20.0 20
  149.09253 8.0 8
  150.03117 11.0 11
  163.11162 9.0 9
  164.04301 9.0 9
  165.08696 8.0 8
  167.06972 12.0 12
  172.57254 9.0 9
  174.0368 9.0 9
  175.07037 9.0 9
  176.11583 12.0 12
  177.08131 8.0 8
  177.09258 36.0 36
  177.12363 10.0 10
  178.06389 8.0 8
  178.09178 10.0 10
  179.10762 31.0 31
  181.11726 10.0 10
  182.13225 13.0 13
  184.04471 18.0 18
  185.06717 10.0 10
  187.10698 10.0 10
  188.04059 10.0 10
  188.04947 18.0 18
  189.04855 14.0 14
  190.01694 8.0 8
  190.02542 28.0 28
  191.02693 11.0 11
  191.03992 22.0 22
  191.1064 9.0 9
  192.14743 12.0 12
  193.12004 8.0 8
  195.09964 10.0 10
  195.11131 11.0 11
  200.04872 24.0 24
  202.05667 37.0 37
  202.06462 14.0 14
  202.08954 9.0 9
  205.09111 9.0 9
  207.11285 9.0 9
  210.0464 13.0 13
  210.11978 12.0 12
  213.12781 12.0 12
  215.01199 9.0 9
  215.14877 9.0 9
  216.1404 8.0 8
  216.14957 11.0 11
  217.11804 9.0 9
  218.05545 8.0 8
  219.10446 18.0 18
  219.14082 12.0 12
  220.08005 12.0 12
  228.04562 9.0 9
  229.11685 9.0 9
  231.1308 9.0 9
  231.14688 39.0 39
  232.13724 32.0 32
  233.12073 8.0 8
  235.15343 8.0 8
  241.11089 17.0 17
  241.12898 65.0 65
  242.12491 9.0 9
  245.11024 13.0 13
  247.08575 10.0 10
  248.09427 9.0 9
  248.10426 11.0 11
  249.15237 11.0 11
  250.10869 9.0 9
  257.12158 9.0 9
  259.12979 133.0 133
  260.13266 38.0 38
  261.15033 10.0 10
  275.1362 8.0 8
  277.11102 9.0 9
  277.13004 18.0 18
  277.14273 10.0 10
  277.15195 10.0 10
  279.12289 18.0 18
  303.12332 11.0 11
  303.13309 8.0 8
  307.11182 8.0 8
  310.14737 14.0 14
  311.14108 9.0 9
  321.13705 8.0 8
  337.13196 13.0 13
  339.13156 10.0 10
  339.14633 9.0 9
  365.12683 31.0 31
  383.12177 22.0 22
  383.13617 39.0 39
  411.12256 8.0 8
//