Dataset

Limocitrin; LC-ESI-QTOF; MS; NEGATIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81601 contains the MS mass spectrum of Limocitrin with the InChIkey IBXCKSUZOFKGSB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3
SMILES COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O
InChI Key IBXCKSUZOFKGSB-UHFFFAOYSA-N
Molecular Formula C17H14O8
Exact Mass 346.069 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81601
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxychromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL452488 ChEMBL
    J11.766H Nikkaji
    DTXSID80197629 EPA CompTox Dashboard
    CB11441784 ChemicalBook
    MCULE-8971452449 Mcule
    LMPK12113241 LipidMaps
    168450 ChEBI
    ZINC000005999143 ZINC
    HMDB0029516 Human Metabolome Database
    SCHEMBL3688642 SureChEMBL
    5489485 PubChem
    60022546 NMRShiftDB
    14900605 PubChem: Thomson Pharma
    489-33-8 ACToR
    10531241 eMolecules
    The data in this table is sourced from UniChem at EBI.