Dataset

Delphinidin-3-O-sambubioside

This MassBank record with Accession MSBNK-RIKEN-PR306751 contains the MS2 mass spectrum of Delphinidin-3-O-sambubioside with the InChIkey TWYYVOVDSNRIJM-UHFFFAOYSA-O.

Chemical Info

molecular Image
InChI InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1
SMILES OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O
InChI Key TWYYVOVDSNRIJM-UHFFFAOYSA-O
Molecular Formula [C26H29O16]+
Exact Mass 597.502 g/mol

Data and Resources

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-PR306751
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:19:31.448476
MetadataModified 2025-02-09T18:33:46.276149
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PD161373 ProbesDrugs
60070519 NMRShiftDB
74977035 PubChem
HMDB0038003 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.