Dataset

Pelargonidin-3,5-di-beta-D-glucoside

This MassBank record with Accession MSBNK-RIKEN-PR310528 contains the MS2 mass spectrum of Pelargonidin-3,5-di-beta-D-glucoside with the InChIkey SLCKJKWFULXZBD-UHFFFAOYSA-O.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1
SMILES OCC1OC(OC2=CC(O)=CC3=C2C=C(OC2OC(CO)C(O)C(O)C2O)C(=[O+]3)C2=CC=C(O)C=C2)C(O)C(O)C1O
InChI Key SLCKJKWFULXZBD-UHFFFAOYSA-O
Molecular Formula [C27H31O15]+
Exact Mass 595.530 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-PR310528
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:34:57.537180
MetadataModified 2025-02-09T18:39:40.570051
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
60073413 NMRShiftDB
17334-58-6 ACToR
4999763 PubChem
HMDB0302904 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.