Dataset

Retrorsine N-oxide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA003166 contains the MS2 mass spectrum of Retrorsine N-oxide with the InChIkey IDIMIWQPUHURPV-BJODLBMNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19-/m1/s1
SMILES C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N@@+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C
InChI Key IDIMIWQPUHURPV-BJODLBMNSA-N
Molecular Formula C18H25NO7
Exact Mass 367.163 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA003166
Version
Author
Maintainer
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MetadataPublished 2020-02-22
Related Molecule
  • (1R,4Z,6R,7S,14S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-14-oxido-2,9-dioxa-14-azoniatricyclo[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
    31258584 surechembl
    76972338 pubchem
    51819GRV4U fdasrs
    219508 brenda
    The data in this table is sourced from UniChem at EBI.