Dataset

Monocrotaline; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA01475 contains the MS2 mass spectrum of Monocrotaline with the InChIkey QVCMHGGNRFRMAD-XRQQVQNLSA-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)C1(C)O)C23
InChI Key QVCMHGGNRFRMAD-XRQQVQNLSA-N
Molecular Formula C16H23NO6
Exact Mass 325.365 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-RIKEN_NPDepo-NGA01475
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Maintainer
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MetadataPublished 2018-04-04
Related Molecule
  • (1R,4R)-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
    139292032 pubchem
    Molport-046-854-364 molport
    The data in this table is sourced from UniChem at EBI.