Dataset

BPS glucuronide; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-

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

Chemical Information

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

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DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN121127
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MetadataPublished 2021-08-12
Related Molecule
  • (3R,6S)-3,4,5-trihydroxy-6-[4-(4-hydroxyphenyl)sulfonylphenoxy]oxane-2-carboxylic acid
    • 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.