ACCESSION: MSBNK-RIKEN-PR307734
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$SPLASH: splash10-01t9-0920000000-74424b9e0c70aad77335
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  56.99568 12.0 12
  69.03493 33.0 33
  72.9924 31.0 31
  73.03041 8.0 8
  73.0365 8.0 8
  74.99695 8.0 8
  87.04121 8.0 8
  87.047 7.0 7
  95.57095 7.0 7
  97.02841 53.0 53
  97.21131 7.0 7
  97.48215 7.0 7
  99.04258 14.0 14
  101.02316 7.0 7
  106.03746 7.0 7
  111.04214 7.0 7
  113.02331 840.0 839
  114.02712 16.0 16
  115.02467 10.0 10
  115.03346 7.0 7
  121.06293 8.0 8
  121.07143 7.0 7
  122.03812 7.0 7
  123.03619 11.0 11
  125.02352 1000.0 999
  126.02083 12.0 12
  126.02768 42.0 42
  127.03483 7.0 7
  127.37559 7.0 7
  132.94122 8.0 8
  134.03828 15.0 15
  141.01575 82.0 82
  141.02531 25.0 25
  141.05478 7.0 7
  142.02513 14.0 14
  143.02925 9.0 9
  146.04088 10.0 10
  146.172 8.0 8
  149.02084 9.0 9
  150.02928 8.0 8
  150.05977 7.0 7
  151.12009 7.0 7
  160.08838 7.0 7
  163.10553 7.0 7
  165.01808 8.0 8
  165.05405 23.0 23
  165.12532 8.0 8
  166.08127 13.0 13
  167.10608 8.0 8
  173.14064 7.0 7
  174.02576 17.0 17
  175.03291 8.0 8
  175.04175 35.0 35
  177.08975 10.0 10
  179.10452 7.0 7
  180.11299 8.0 8
  181.12383 18.0 18
  181.1311 35.0 35
  186.06943 29.0 29
  192.11559 8.0 8
  193.06018 7.0 7
  193.12639 7.0 7
  195.16765 8.0 8
  201.02217 7.0 7
  204.07367 8.0 8
  204.11267 34.0 34
  205.11427 17.0 17
  205.15298 13.0 13
  205.16667 8.0 8
  206.08224 7.0 7
  207.11269 7.0 7
  215.06232 10.0 10
  215.13124 7.0 7
  215.14401 7.0 7
  216.0477 8.0 8
  217.12401 16.0 16
  219.03052 8.0 8
  220.14131 7.0 7
  231.08221 7.0 7
  231.10085 39.0 39
  232.11118 53.0 53
  233.1145 17.0 17
  234.11703 7.0 7
  241.12914 8.0 8
  243.13501 15.0 15
  243.14854 20.0 20
  247.12486 8.0 8
  247.14345 7.0 7
  249.1008 10.0 10
  249.11353 44.0 44
  249.1221 13.0 13
  251.15193 8.0 8
  251.17598 8.0 8
  253.10406 7.0 7
  259.13339 8.0 8
  261.14938 35.0 35
  262.14871 15.0 15
  262.1601 7.0 7
  263.13202 8.0 8
  269.11905 14.0 14
  271.13428 14.0 14
  272.10629 8.0 8
  274.04456 8.0 8
  275.12802 23.0 23
  276.10608 8.0 8
  277.13876 20.0 20
  277.15134 33.0 33
  281.0889 8.0 8
  287.12512 52.0 52
  290.38971 9.0 9
  305.11942 8.0 8
  305.14459 28.0 28
  306.13687 9.0 9
  307.12241 7.0 7
  307.13715 14.0 14
  323.138 7.0 7
  324.15634 8.0 8
  331.11139 7.0 7
  349.12521 8.0 8
  349.13873 24.0 24
  367.13107 46.0 46
  367.14996 57.0 57
  368.13397 7.0 7
  368.15009 18.0 18
//