Dataset

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

This MassBank record with Accession MSBNK-Fiocruz-FIO00005 contains the MS2 mass spectrum of Ajmalicine with the InChIkey GRTOGORTSDXSFK-XJTZBENFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
SMILES CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
InChI Key GRTOGORTSDXSFK-XJTZBENFSA-N
Molecular Formula C21H24N2O3
Exact Mass 352.179 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-FIO00005
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    441975 PubChem
    60026220 NMRShiftDB
    PD050912 ProbesDrugs
    4QJL8OX71Z FDA SRS
    15373842 PubChem: Thomson Pharma
    4373-34-6 ACToR
    SCHEMBL309914 SureChEMBL
    16925192 PubChem: Thomson Pharma
    LSM-15373 LINCS
    672997 eMolecules
    29549794 eMolecules
    CB7129678 ChemicalBook
    MTBLC2524 Metabolights
    ZINC000053147422 ZINC
    50030612 BindingDB
    TOYVEK CCDC
    DB15949 DrugBank
    HY-N1919 MedChemExpress
    AJN PDBe
    254205 Brenda
    2524 ChEBI
    8746 Guide to Pharmacology
    J13.108C Nikkaji
    MCULE-2755269650 Mcule
    AJMALICINE rxnorm
    CHEMBL123325 ChEMBL
    C09024 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.