Dataset

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

This MassBank record with Accession MSBNK-Fiocruz-FIO00958 contains the MS2 mass spectrum of Neochlorogenic acid with the InChIkey CWVRJTMFETXNAD-NXLLHMKUSA-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 O=C(C=Cc(c2)cc(O)c(O)c2)OC(C1)C(O)C(O)CC(O)(C(O)=O)1
InChI Key CWVRJTMFETXNAD-NXLLHMKUSA-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-Fiocruz-FIO00958
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MetadataPublished 2020-06-09
Related Molecule
  • (1R,3R,4S,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
    CHEBI:16384 chebi
    CHEMBL249450 chembl
    13567302 surechembl
    29549239 surechembl
    5280633 pubchem
    O4601UER1Z fdasrs
    PD011943 probes_and_drugs
    RIPYAU CCDC
    176814 brenda
    185581 brenda
    43563 brenda
    46404 brenda
    61041 brenda
    HMDB0240477 hmdb
    DTXSID301347903 comptox
    Molport-001-740-201 molport
    50163308 bindingdb
    The data in this table is sourced from UniChem at EBI.