Dataset

Chlorogenic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00618 contains the MS2 mass spectrum of Chlorogenic acid with the InChIkey CWVRJTMFETXNAD-JUHZACGLSA-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)/b4-2+/t11-,12-,14-,16+/m1/s1
SMILES C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI Key CWVRJTMFETXNAD-JUHZACGLSA-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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00618
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MetadataPublished 2016-01-19
Related Molecule
  • (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB12029 drugbank
    CHEBI:16112 chebi
    A1EG7 rcsb_pdb
    CHEMBL284616 chembl
    19466 surechembl
    29352174 surechembl
    1794427 pubchem
    318ADP12RI fdasrs
    A1EG7 - Ideal conformer pdbe
    PD002138 probes_and_drugs
    BIQTED CCDC
    139702 brenda
    139703 brenda
    158336 brenda
    169588 brenda
    169591 brenda
    170352 brenda
    170417 brenda
    20186 brenda
    233434 brenda
    256599 brenda
    592 brenda
    HMDB0003164 hmdb
    Molport-001-740-212 molport
    50327036 bindingdb
    The data in this table is sourced from UniChem at EBI.