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MassBank Record: PR307722

Ginkgolide B; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR307722
RECORD_TITLE: Ginkgolide B; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-03fr-3910000000-0a0ea3954ff90acb04b7
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  57.03437 103.0 103
  65.42921 38.0 38
  69.03247 327.0 327
  69.03826 97.0 97
  70.04045 42.0 42
  85.02631 44.0 44
  85.03181 75.0 75
  93.02941 36.0 36
  94.03282 36.0 36
  95.0559 40.0 40
  97.02945 423.0 423
  98.03664 50.0 50
  99.04316 50.0 50
  100.98107 52.0 52
  105.03015 36.0 36
  106.04133 36.0 36
  109.02506 52.0 52
  113.02419 1000.0 999
  114.02289 40.0 40
  118.03903 36.0 36
  121.06202 40.0 40
  122.03703 87.0 87
  125.02486 806.0 805
  125.0391 32.0 32
  126.02193 42.0 42
  126.03251 77.0 77
  129.03236 48.0 48
  131.01825 36.0 36
  141.01265 44.0 44
  143.02896 44.0 44
  146.03291 75.0 75
  147.05014 44.0 44
  151.04596 46.0 46
  151.10924 40.0 40
  159.04913 40.0 40
  159.08008 40.0 40
  162.10712 42.0 42
  166.02936 40.0 40
  173.06178 36.0 36
  175.03812 83.0 83
  175.07303 42.0 42
  175.1059 40.0 40
  176.07993 40.0 40
  177.08191 46.0 46
  178.09163 40.0 40
  179.10654 36.0 36
  181.12251 40.0 40
  185.06071 40.0 40
  188.08345 36.0 36
  189.05312 71.0 71
  191.10619 101.0 101
  195.09758 36.0 36
  201.01514 50.0 50
  204.11176 71.0 71
  205.05223 36.0 36
  207.10522 60.0 60
  212.04594 48.0 48
  216.11339 36.0 36
  219.1337 42.0 42
  232.14854 40.0 40
  237.03778 40.0 40
  245.11697 36.0 36
  258.11655 50.0 50
  279.15753 40.0 40
//

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