Dataset

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

This MassBank record with Accession MSBNK-Fiocruz-FIO00577 contains the MS2 mass spectrum of Reserpine with the InChIkey QEVHRUUCFGRFIF-MDEJGZGSSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
InChI Key QEVHRUUCFGRFIF-MDEJGZGSSA-N
Molecular Formula C33H40N2O9
Exact Mass 608.273 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-FIO00577
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MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    4823 Guide to Pharmacology
    J1.359E Nikkaji
    2370 DrugCentral
    DTXSID7021237 EPA CompTox Dashboard
    MCULE-9946449258 Mcule
    HY-N0480 MedChemExpress
    RESERPINE clinicaltrials
    SERPASIL clinicaltrials
    RESERPINE rxnorm
    RESERPINE DailyMed
    229881 Brenda
    229880 Brenda
    50017712 BindingDB
    RSERPN CCDC
    C06539 KEGG Ligand
    CHEMBL772 ChEMBL
    28487 ChEBI
    DB00206 DrugBank
    MCULE-9131256292 Mcule
    SCHEMBL2589 SureChEMBL
    ZINC000003938746 ZINC
    reserpine DailyMed
    HMDB0014351 Human Metabolome Database
    CB4206679 ChemicalBook
    9562 Brenda
    MTBLC28487 Metabolights
    30154510 eMolecules
    531303 eMolecules
    5770 PubChem
    60032776 NMRShiftDB
    YHR PDBe
    PD001766 ProbesDrugs
    8B1QWR724A FDA SRS
    16543090 PubChem: Thomson Pharma
    1407-38-1 ACToR
    PA451236 PharmGKB
    Reserpine Selleck
    14887357 PubChem: Thomson Pharma
    LSM-4162 LINCS
    The data in this table is sourced from UniChem at EBI.