Dataset

Monocrotaline; LC-ESI-QTOF; MS; POSITIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81705 contains the MS mass spectrum of Monocrotaline with the InChIkey QVCMHGGNRFRMAD-XFGHUUIASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
SMILES C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
InChI Key QVCMHGGNRFRMAD-XFGHUUIASA-N
Molecular Formula C16H23NO6
Exact Mass 325.153 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81705
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    9415 PubChem
    PD001333 ProbesDrugs
    monocrotaline Atlas
    14801630 PubChem: Thomson Pharma
    LSM-6637 LINCS
    315-22-0 ACToR
    73077K8HYV FDA SRS
    494260 eMolecules
    CB4361934 ChemicalBook
    MTBLC6980 Metabolights
    ZINC000053195720 ZINC
    SCHEMBL164486 SureChEMBL
    C10350 KEGG Ligand
    6980 ChEBI
    CHEMBL521035 ChEMBL
    DTXSID9020902 EPA CompTox Dashboard
    J107.104A Nikkaji
    HY-N0750 MedChemExpress
    50480309 BindingDB
    MONCRO CCDC
    The data in this table is sourced from UniChem at EBI.