Dataset

3-(Methylsulfinyl)propylglucosinolate

This MassBank record with Accession MSBNK-RIKEN-PR100429 contains the MS2 mass spectrum of 3-(Methylsulfinyl)propylglucosinolate with the InChIkey PHYYADMVYQURSX-GEINXPCQSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/t6-,8-,9+,10-,11+,24?/m1/s1
SMILES OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1SC(CCCS(C)=O)=NOS(O)(=O)=O
InChI Key PHYYADMVYQURSX-GEINXPCQSA-N
Molecular Formula C11H21NO10S3
Exact Mass 423.033 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-RIKEN-PR100429
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:03:29.769043
MetadataModified 2025-02-09T17:42:35.620163
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
656543 PubChem
554-88-1 ACToR
C08411 KEGG Ligand
46V6R5SR5V FDA SRS
The data in this table is sourced from UniChem at EBI.