Dataset

4-Acetamidophenyl D-glucopyranosiduronic acid; LC-ESI-QTOF; MS2; 40 V

This MassBank record with Accession MSBNK-BAFG-CSL2311092117 contains the MS2 mass spectrum of 4-Acetamidophenyl D-glucopyranosiduronic acid with the InChIkey IPROLSVTVHAQLE-ZAOAHOKWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1
SMILES O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C
InChI Key IPROLSVTVHAQLE-ZAOAHOKWSA-N
Molecular Formula C14H17NO8
Exact Mass 327.095 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311092117
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MetadataPublished 2023-11-09
Related Molecule
  • (2S,3S,4S,5R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    10404153 PubChem
    15421278 PubChem: Thomson Pharma
    SCHEMBL232240 SureChEMBL
    34612 Brenda
    The data in this table is sourced from UniChem at EBI.