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MassBank Record: MSBNK-RIKEN-PR307690

Ginkgolide B; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR307690
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$SPLASH: splash10-014i-0319200000-d671837dfaac1e4429dd
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  69.03618 6.0 6
  72.98952 18.0 18
  73.03197 6.0 6
  113.02342 159.0 159
  125.02368 242.0 242
  126.02319 15.0 15
  126.03035 12.0 12
  141.01132 5.0 5
  141.01976 21.0 21
  147.0403 9.0 9
  149.05586 13.0 13
  160.05087 6.0 6
  179.1033 6.0 6
  186.96085 6.0 6
  187.11119 10.0 10
  204.11366 11.0 11
  207.09961 6.0 6
  208.11269 6.0 6
  209.14563 5.0 5
  215.14827 17.0 17
  217.1572 6.0 6
  219.09296 9.0 9
  231.13031 11.0 11
  232.10051 5.0 5
  232.12125 15.0 15
  233.15884 6.0 6
  243.13521 22.0 22
  243.14995 9.0 9
  245.12526 6.0 6
  251.26715 5.0 5
  254.11021 7.0 7
  260.099 11.0 11
  261.15079 30.0 30
  262.14404 10.0 10
  263.12555 12.0 12
  282.09872 6.0 6
  287.11642 11.0 11
  288.87024 6.0 6
  293.14804 5.0 5
  305.14206 19.0 19
  307.11713 10.0 10
  323.16318 7.0 7
  349.12155 15.0 15
  349.13812 30.0 30
  367.13882 1000.0 999
  368.14105 244.0 244
  369.1499 27.0 27
  395.1254 23.0 23
  395.14719 10.0 10
  396.1423 6.0 6
  423.12857 372.0 372
//

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