Dataset

Vincamin; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA003320 contains the MS2 mass spectrum of Vincamin with the InChIkey RXPRRQLKFXBCSJ-GIVPXCGWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1
SMILES CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O
InChI Key RXPRRQLKFXBCSJ-GIVPXCGWSA-N
Molecular Formula C21H26N2O3
Exact Mass 354.194 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA003320
Version
Author
Maintainer
Language
MetadataPublished 2020-02-22
Related Molecule
  • methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000001069082 ZINC
    3643 DrugCentral
    J7.533G Nikkaji
    HY-B1021 MedChemExpress
    VINCAMINE rxnorm
    IREFET CCDC
    CETAL clinicaltrials
    349 Guide to Pharmacology
    DTXSID9040134 EPA CompTox Dashboard
    9985 ChEBI
    CHEMBL1165342 ChEMBL
    C09251 KEGG Ligand
    15376 PubChem
    60027672 NMRShiftDB
    PD012069 ProbesDrugs
    14901040 PubChem: Thomson Pharma
    LSM-2907 LINCS
    1617-90-9 ACToR
    15928943 PubChem: Thomson Pharma
    996XVD0JHT FDA SRS
    487290 eMolecules
    29550722 eMolecules
    MTBLC9985 Metabolights
    DB13374 DrugBank
    SCHEMBL147179 SureChEMBL
    The data in this table is sourced from UniChem at EBI.