Dataset

Protopin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA002772 contains the MS2 mass spectrum of Protopin with the InChIkey GPTFURBXHJWNHR-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3
SMILES CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
InChI Key GPTFURBXHJWNHR-UHFFFAOYSA-N
Molecular Formula C20H19NO5
Exact Mass 353.126 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA002772
Version
Author
Maintainer
Language
MetadataPublished 2020-02-21
Related Molecule
  • 15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:16415 chebi
    CHEMBL453019 chembl
    178013 surechembl
    29356135 surechembl
    4970 pubchem
    UIW569HT35 fdasrs
    PD056637 probes_and_drugs
    PROTPN CCDC
    10762 brenda
    HMDB0003920 hmdb
    DTXSID90156282 comptox
    Molport-000-882-087 molport
    50286643 bindingdb
    The data in this table is sourced from UniChem at EBI.