Dataset

Retrorsine; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA000689 contains the MS2 mass spectrum of Retrorsine with the InChIkey BCJMNZRQJAVDLD-CQRYIUNCSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1
SMILES C\C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
InChI Key BCJMNZRQJAVDLD-CQRYIUNCSA-N
Molecular Formula C18H25NO6
Exact Mass 351.168 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-NA000689
Version
Author
Maintainer
Language
MetadataPublished 2019-02-28
Related Molecule
  • (1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:8822 chebi
    CHEMBL496894 chembl
    133058 surechembl
    5281743 pubchem
    XJ86XWL8IY fdasrs
    PD002564 probes_and_drugs
    RTRSIN CCDC
    DTXSID6021242 comptox
    Molport-002-526-408 molport
    The data in this table is sourced from UniChem at EBI.