Dataset

Coumaroyl quinic acid (isomer of 758, 760); LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR309013 contains the MS2 mass spectrum of Coumaroyl quinic acid (isomer of 758, 760) with the InChIkey BMRSEYFENKXDIS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)
SMILES O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC2=CC=C(O)C=C2
InChI Key BMRSEYFENKXDIS-UHFFFAOYSA-N
Molecular Formula C16H18O8
Exact Mass 338.312 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-PR309013
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • 1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    53420248 pubchem
    PD210272 probes_and_drugs
    The data in this table is sourced from UniChem at EBI.