Dataset

Cyanidin-3-O-sophoroside

This MassBank record with Accession MSBNK-RIKEN-PR306879 contains the MS2 mass spectrum of Cyanidin-3-O-sophoroside with the InChIkey SXYMMDGPXYVCER-UHFFFAOYSA-O.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1
SMILES OCC1OC(OC2C(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O
InChI Key SXYMMDGPXYVCER-UHFFFAOYSA-O
Molecular Formula [C27H31O16]+
Exact Mass 611.529 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-PR306879
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:49:28.759375
MetadataModified 2025-02-09T18:28:21.039608
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
14779569 PubChem
60081905 NMRShiftDB
The data in this table is sourced from UniChem at EBI.