Dataset

N-Acetylneuraminic acid methyl ester 1

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81755 contains the MS mass spectrum of N-Acetylneuraminic acid methyl ester 1 with the InChIkey BKZQMWNJESHHSA-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)
SMILES CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)OC)O)O
InChI Key BKZQMWNJESHHSA-UHFFFAOYSA-N
Molecular Formula C12H21NO9
Exact Mass 323.122 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-BML81755
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:26:00.455069
MetadataModified 2024-01-11T22:26:00.620880
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID30391978 EPA CompTox Dashboard
SCHEMBL21162637 SureChEMBL
11611318 eMolecules
3383006 PubChem
The data in this table is sourced from UniChem at EBI.