Dataset

Caffeoyl quinic acid

This MassBank record with Accession MSBNK-RIKEN-PR310745 contains the MS2 mass spectrum of Caffeoyl quinic acid with the InChIkey CWVRJTMFETXNAD-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)
SMILES O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC=2C=CC(O)=C(O)C=2
InChI Key CWVRJTMFETXNAD-UHFFFAOYSA-N
Molecular Formula C16H18O9
Exact Mass 354.311 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-PR310745
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:40:04.836550
MetadataModified 2025-02-09T18:11:51.630357
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PD056228 ProbesDrugs
MCULE-2315764400 Mcule
348159 PubChem
HMDB0242450 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.