Dataset

Ajmalicine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA002940 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 C[C@H]1[C@H]2CN3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]2C(=CO1)C(=O)OC
InChI Key GRTOGORTSDXSFK-XJTZBENFSA-N
Molecular Formula C21H24N2O3
Exact Mass 352.179 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA002940
Version
Author
Maintainer
Language
MetadataPublished 2020-02-21
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
    DB15949 drugbank
    CHEBI:2524 chebi
    AJN rcsb_pdb
    CHEMBL123325 chembl
    29408811 surechembl
    309914 surechembl
    441975 pubchem
    4QJL8OX71Z fdasrs
    PD050912 probes_and_drugs
    TOYVEK CCDC
    254205 brenda
    50035116 bindingdb
    50035122 bindingdb
    50035127 bindingdb
    50035135 bindingdb
    50035139 bindingdb
    50035154 bindingdb
    50040303 bindingdb
    50773141 bindingdb
    50773155 bindingdb
    50773228 bindingdb
    50992390 bindingdb
    51170750 bindingdb
    Molport-001-742-553 molport
    The data in this table is sourced from UniChem at EBI.