Dataset

Pelargonidin-3-O-glucoside

This MassBank record with Accession MSBNK-RIKEN-PR302645 contains the MS2 mass spectrum of Pelargonidin-3-O-glucoside with the InChIkey ABVCUBUIXWJYSE-GQUPQBGVSA-O.

Chemical Info

molecular Image
InChI InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1
SMILES OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key ABVCUBUIXWJYSE-GQUPQBGVSA-O
Molecular Formula [C21H21O10]+
Exact Mass 433.389 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-PR302645
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:38:08.656101
MetadataModified 2025-02-09T17:34:54.830195
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J237.946E Nikkaji
HMDB0240551 Human Metabolome Database
W623YHH61A FDA SRS
227820 Brenda
LMPK12010016 LipidMaps
124780 Brenda
C12137 KEGG Ligand
31967 ChEBI
14982787 PubChem: Thomson Pharma
PD131150 ProbesDrugs
60026942 NMRShiftDB
94661 Brenda
3916 Brenda
ZINC000004102353 ZINC
MTBLC31967 Metabolights
443648 PubChem
SCHEMBL347415 SureChEMBL
The data in this table is sourced from UniChem at EBI.