Dataset

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

This MassBank record with Accession MSBNK-NaToxAq-NA003052 contains the MS2 mass spectrum of Jacobine with the InChIkey IAPHXJRHXBQDQJ-WKMWQDDRSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1
SMILES C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O
InChI Key IAPHXJRHXBQDQJ-WKMWQDDRSA-N
Molecular Formula C18H25NO6
Exact Mass 351.168 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA003052
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MetadataPublished 2020-02-22
Related Molecule
  • (1R,3'S,4S,6R,7R,17R)-7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.