Dataset

Monocrotaline N-oxide; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA000667 contains the MS2 mass spectrum of Monocrotaline N-oxide with the InChIkey LHVAZUAALQTANZ-ANYXPJNNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-,17?/m0/s1
SMILES C[C@H]1C(=O)O[C@@H]2CCN3(=O)CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
InChI Key LHVAZUAALQTANZ-ANYXPJNNSA-N
Molecular Formula C16H23NO7
Exact Mass 341.147 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-NA000667
Version
Author
Maintainer
Language
MetadataPublished 2019-02-28
Related Molecule
  • (1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-13-oxido-2,8-dioxa-13-azoniatricyclo[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
    CHEMBL469442 chembl
    21586627 pubchem
    2LCP0RBK6G fdasrs
    DTXSID70956767 comptox
    Molport-051-615-322 molport
    The data in this table is sourced from UniChem at EBI.