Dataset

Datiscetin-3-O-rutinoside

This MassBank record with Accession MSBNK-RIKEN-PR302787 contains the MS2 mass spectrum of Datiscetin-3-O-rutinoside with the InChIkey BJJCTXDEJUWVIC-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
SMILES CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=CC=C3O)C(O)C(O)C2O)C(O)C(O)C1O
InChI Key BJJCTXDEJUWVIC-UHFFFAOYSA-N
Molecular Formula C27H30O15
Exact Mass 594.522 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-PR302787
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:18:37.486627
MetadataModified 2025-02-09T18:27:03.412406
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5883291 PubChem
MCULE-3112173002 Mcule
DTXSID30421269 EPA CompTox Dashboard
70076186 NMRShiftDB
16310-92-2 ACToR
The data in this table is sourced from UniChem at EBI.