Dataset

Casticin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00424 contains the MS2 mass spectrum of Casticin with the InChIkey PJQLSMYMOKWUJG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
SMILES COc(c3)c(O)cc(c3)C(O1)=C(OC)C(=O)c(c(O)2)c(cc(OC)c(OC)2)1
InChI Key PJQLSMYMOKWUJG-UHFFFAOYSA-N
Molecular Formula C19H18O8
Exact Mass 374.100 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-FIO00424
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    60022758 NMRShiftDB
    PD043667 ProbesDrugs
    15350648 PubChem: Thomson Pharma
    479-91-4 ACToR
    753GT729OU FDA SRS
    2736679 eMolecules
    HMDB0030660 Human Metabolome Database
    MTBLC69355 Metabolights
    ZINC000006018556 ZINC
    CB4688714 ChemicalBook
    SCHEMBL382354 SureChEMBL
    69355 ChEBI
    5315263 PubChem
    CHEMBL452767 ChEMBL
    HY-N0516 MedChemExpress
    MCULE-1109099300 Mcule
    DTXSID80197326 EPA CompTox Dashboard
    MENSII CCDC
    J94.548J Nikkaji
    247227 Brenda
    LMPK12113010 LipidMaps
    The data in this table is sourced from UniChem at EBI.