Dataset

Jacobine; LC-ESI-ITFT; MS2; CE: 25%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA000483 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]1O[C@@]11C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
InChI Key IAPHXJRHXBQDQJ-WKMWQDDRSA-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-NA000483
Version
Author
Maintainer
Language
MetadataPublished 2019-02-28
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
    CHEBI:6080 chebi
    442741 pubchem
    GM32U80H1R fdasrs
    JACOBN CCDC
    219146 brenda
    Molport-051-483-583 molport
    The data in this table is sourced from UniChem at EBI.