ACCESSION: MSBNK-RIKEN-PR303915
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 POSITIVE
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 4.33045
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 441.139138

PK$SPLASH: splash10-056s-0910000000-a31bde0aeb2f57ce5a3f
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  55.0518 38.0 38
  73.02253 29.0 29
  79.05192 102.0 102
  80.72546 31.0 31
  82.03655 29.0 29
  83.01444 102.0 102
  83.05169 35.0 35
  85.03054 29.0 29
  91.0402 43.0 43
  91.04588 73.0 73
  91.05099 41.0 41
  91.05695 29.0 29
  93.03286 81.0 81
  95.01429 40.0 40
  95.03879 48.0 48
  95.07979 29.0 29
  95.08438 31.0 31
  102.97504 36.0 36
  103.04169 40.0 40
  105.07111 373.0 373
  107.04714 33.0 33
  107.05367 47.0 47
  108.05742 43.0 43
  109.03062 41.0 41
  109.06268 35.0 35
  110.03172 29.0 29
  111.04224 47.0 47
  111.04774 36.0 36
  115.05253 35.0 35
  115.59717 40.0 40
  116.05842 31.0 31
  119.05202 57.0 57
  120.05753 35.0 35
  121.02821 121.0 121
  121.06696 278.0 278
  122.02986 29.0 29
  127.05154 48.0 48
  129.0706 29.0 29
  130.07451 35.0 35
  130.94232 31.0 31
  131.04692 86.0 86
  131.054 33.0 33
  133.03201 93.0 93
  133.06129 35.0 35
  133.1002 38.0 38
  135.01041 47.0 47
  135.02782 43.0 43
  135.03867 38.0 38
  135.04691 121.0 121
  136.0394 40.0 40
  137.01379 31.0 31
  137.01904 38.0 38
  138.02931 43.0 43
  139.0386 48.0 48
  142.07358 29.0 29
  143.02869 35.0 35
  143.06023 123.0 123
  143.08022 29.0 29
  144.0916 43.0 43
  145.06258 35.0 35
  145.10538 43.0 43
  147.03741 35.0 35
  147.04895 36.0 36
  147.07863 73.0 73
  149.02724 147.0 147
  149.05899 269.0 269
  151.033 33.0 33
  151.04071 123.0 123
  153.01831 180.0 180
  153.05612 73.0 73
  153.08429 50.0 50
  155.04803 40.0 40
  156.05069 52.0 52
  156.09981 31.0 31
  157.05673 35.0 35
  157.09349 31.0 31
  157.10304 36.0 36
  159.04402 62.0 62
  161.02316 29.0 29
  161.05576 35.0 35
  161.06284 31.0 31
  162.02983 33.0 33
  162.06342 29.0 29
  163.03162 29.0 29
  163.03938 31.0 31
  163.04585 35.0 35
  163.0764 67.0 67
  165.01889 157.0 157
  165.05736 29.0 29
  165.07314 52.0 52
  168.08978 71.0 71
  169.02957 43.0 43
  170.10974 52.0 52
  171.0768 35.0 35
  172.0468 36.0 36
  173.02594 88.0 88
  173.04941 29.0 29
  173.92015 35.0 35
  175.03099 29.0 29
  175.04854 41.0 41
  176.03151 29.0 29
  177.02455 76.0 76
  177.03299 54.0 54
  177.05412 1000.0 999
  178.05237 62.0 62
  178.06406 76.0 76
  179.03334 43.0 43
  179.07977 33.0 33
  181.09468 31.0 31
  182.11562 29.0 29
  183.07524 29.0 29
  185.06567 35.0 35
  187.03377 29.0 29
  187.04277 64.0 64
  188.11522 41.0 41
  190.99777 76.0 76
  191.04549 45.0 45
  191.06065 31.0 31
  191.0882 29.0 29
  192.039 133.0 133
  193.04485 29.0 29
  193.05608 35.0 35
  195.02509 228.0 228
  195.03462 35.0 35
  196.03027 29.0 29
  197.02292 36.0 36
  197.10092 38.0 38
  200.04466 29.0 29
  201.08926 35.0 35
  202.061 35.0 35
  203.03757 31.0 31
  203.11009 38.0 38
  205.00691 35.0 35
  205.04906 135.0 135
  206.05104 33.0 33
  209.06407 29.0 29
  211.08235 35.0 35
  211.10654 35.0 35
  216.036 47.0 47
  217.11015 31.0 31
  219.06319 29.0 29
  222.05653 29.0 29
  223.06062 35.0 35
  223.12209 33.0 33
  227.10799 64.0 64
  229.06337 64.0 64
  231.06464 36.0 36
  233.04175 41.0 41
  240.07353 31.0 31
  243.01855 31.0 31
  289.57034 31.0 31
  441.13245 35.0 35
//