Dataset

Ergocalciferol

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81182 contains the MS mass spectrum of Ergocalciferol with the InChIkey MECHNRXZTMCUDQ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3
SMILES CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
InChI Key MECHNRXZTMCUDQ-UHFFFAOYSA-N
Molecular Formula C28H44O
Exact Mass 396.339 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81182
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:27:02.509226
MetadataModified 2024-01-11T22:27:02.670721
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PD055357 ProbesDrugs
HMDB0242614 Human Metabolome Database
ZZZNWG CCDC
MCULE-6975405195 Mcule
3249 PubChem
The data in this table is sourced from UniChem at EBI.