Dataset

Tricaffeoyl quinic acid

This MassBank record with Accession MSBNK-RIKEN-PR309024 contains the MS2 mass spectrum of Tricaffeoyl quinic acid with the InChIkey OAFXTKGAKYAFSI-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(46,33(44)45)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)32(27)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h1-15,27-28,32,35-40,46H,16-17H2,(H,44,45)
SMILES O=C(OC3CC(O)(C(=O)O)CC(OC(=O)C=CC1=CC=C(O)C(O)=C1)C3(OC(=O)C=CC=2C=CC(O)=C(O)C=2))C=CC=4C=CC(O)=C(O)C=4
InChI Key OAFXTKGAKYAFSI-UHFFFAOYSA-N
Molecular Formula C34H30O15
Exact Mass 678.599 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-PR309024
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:38:02.162840
MetadataModified 2025-02-09T18:30:03.650868
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
73606072 PubChem
HMDB0246040 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.