Dataset

chlorogenic acid; LC-ESI-ITFT; MS2; CE: 0.3; [M+H]+

This MassBank record with Accession MSBNK-mFam-MC25_000037 contains the MS2 mass spectrum of chlorogenic acid with the InChIkey CWVRJTMFETXNAD-UHFFFAOYSA-N.

Chemical Information

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 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
InChI Key CWVRJTMFETXNAD-UHFFFAOYSA-N
Molecular Formula C16H18O9
Exact Mass 354.095 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-mFam-MC25_000037
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MetadataPublished 2023-03-30
Related Molecule
  • 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    1230489 surechembl
    348159 pubchem
    12477 gtopdb
    PD056228 probes_and_drugs
    PD154053 probes_and_drugs
    HMDB0242450 hmdb
    DTXSID80859336 comptox
    Molport-009-674-534 molport
    The data in this table is sourced from UniChem at EBI.