Dataset

Tomatidine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA000984 contains the MS2 mass spectrum of Tomatidine with the InChIkey XYNPYHXGMWJBLV-VXPJTDKGSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1
InChI Key XYNPYHXGMWJBLV-VXPJTDKGSA-N
Molecular Formula C27H45NO2
Exact Mass 415.345 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-NA000984
Version
Author
Maintainer
Language
MetadataPublished 2019-07-31
Related Molecule
  • (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:9629 chebi
    CHEMBL2165711 chembl
    335093 surechembl
    65576 pubchem
    2B73S48786 fdasrs
    PD045718 probes_and_drugs
    YUDTEZ CCDC
    114490 brenda
    220847 brenda
    Molport-006-110-228 molport
    The data in this table is sourced from UniChem at EBI.