Dataset

BPS glucuronide

This MassBank record with Accession MSBNK-Antwerp_Univ-AN121127 contains the MS2 mass spectrum of BPS glucuronide with the InChIkey CUMWGMLODONKKD-OIJGMWSASA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H18O10S/c19-9-1-5-11(6-2-9)29(25,26)12-7-3-10(4-8-12)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h1-8,13-16,18-22H,(H,23,24)/t13?,14-,15?,16?,18-/m1/s1
SMILES C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O[C@H]3C(C([C@H](C(O3)C(=O)O)O)O)O
InChI Key CUMWGMLODONKKD-OIJGMWSASA-N
Molecular Formula C18H18O10S
Exact Mass 426.062 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN121127
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:31:05.121839
MetadataModified 2024-01-11T09:31:05.273086
MetadataPublished 2021-08-12
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
162420304 PubChem
The data in this table is sourced from UniChem at EBI.