Dataset

Ginkgolide B; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303807 contains the MS2 mass spectrum of Ginkgolide B with the InChIkey SQOJOAFXDQDRGF-MMQTXUMRSA-N.

Chemical Information

molecular Image

InChI	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/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1
SMILES	C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O
InChI Key	SQOJOAFXDQDRGF-MMQTXUMRSA-N
Molecular Formula	C20H24O10
Exact Mass	424.402 g/mol

Data and Resources

Ginkgolide BHTML

Go to source

Related Molecule ⌄

(1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR303807
Version
Author
Maintainer
Language
MetadataPublished	2019-03-28
Related Molecule	(1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DB06744	drugbank
CHEMBL514432	chembl
12714280	surechembl
6324617	pubchem
PD008872	probes_and_drugs
FATYOO	CCDC
159562	brenda
Molport-002-534-284	molport
50251276	bindingdb
The data in this table is sourced from UniChem at EBI.