Dataset

Afzelin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00760 contains the MS2 mass spectrum of Afzelin with the InChIkey SOSLMHZOJATCCP-AEIZVZFYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
SMILES Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1
InChI Key SOSLMHZOJATCCP-AEIZVZFYSA-N
Molecular Formula C21H20O10
Exact Mass 432.106 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-FIO00760
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MetadataPublished 2016-01-19
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    Measurement Technique liquid chromatography-mass spectrometry
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    ZINC000015657732 ZINC
    MTBLC80790 Metabolights
    CB6321426 ChemicalBook
    482-39-3 ACToR
    5316673 PubChem
    15428117 PubChem: Thomson Pharma
    80790 ChEBI
    PD118106 ProbesDrugs
    SCHEMBL1689477 SureChEMBL
    60021811 NMRShiftDB
    6854804 eMolecules
    The data in this table is sourced from UniChem at EBI.