Dataset

Monocrotaline; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA000412 contains the MS2 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]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
InChI Key QVCMHGGNRFRMAD-XFGHUUIASA-N
Molecular Formula C16H23NO6
Exact Mass 325.152 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA000412
Version
Author
Maintainer
Language
MetadataPublished 2019-02-28
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
    CHEBI:6980 chebi
    CHEMBL521035 chembl
    164486 surechembl
    9415 pubchem
    73077K8HYV fdasrs
    PD001333 probes_and_drugs
    MONCRO CCDC
    DTXSID9020902 comptox
    Molport-001-742-605 molport
    50480309 bindingdb
    The data in this table is sourced from UniChem at EBI.