Dataset

Reserpic acid; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR301742 contains the MS2 mass spectrum of Reserpic acid with the InChIkey JVHNBFFHWQQPLL-WOXROFTLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1
SMILES CO[C@H]1[C@H](O)C[C@@H]2CN3CCC4=C(NC5=C4C=CC(OC)=C5)[C@H]3C[C@@H]2[C@@H]1C(O)=O
InChI Key JVHNBFFHWQQPLL-WOXROFTLSA-N
Molecular Formula C22H28N2O5
Exact Mass 400.475 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR301742
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    65747 PubChem
    60029685 NMRShiftDB
    15450736 PubChem: Thomson Pharma
    LSM-2712 LINCS
    83-60-3 ACToR
    PD008753 ProbesDrugs
    K6L9W0QP1W FDA SRS
    SCHEMBL571464 SureChEMBL
    MTBLC46690 Metabolights
    ZINC000004245692 ZINC
    DTXSID50232112 EPA CompTox Dashboard
    50374533 BindingDB
    J39.783K Nikkaji
    CHEMBL411716 ChEMBL
    46690 ChEBI
    The data in this table is sourced from UniChem at EBI.