Dataset

2-methylbutanedioic acid, 1,2-Propanedicarboxylic acid, 2-Methylbutanedioic acid, Propane-1,2-dicarboxylic Acid, Pyrotartaric Acid, 2-Methylsuccinate, Methylsuccinic acid ; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PT209623 contains the MS2 mass spectrum of 2-methylbutanedioic acid, 1,2-Propanedicarboxylic acid, 2-Methylbutanedioic acid, Propane-1,2-dicarboxylic Acid, Pyrotartaric Acid, 2-Methylsuccinate, Methylsuccinic acid with the InChIkey WXUAQHNMJWJLTG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
SMILES CC(CC(=O)O)C(=O)O
InChI Key WXUAQHNMJWJLTG-UHFFFAOYSA-N
Molecular Formula C5H8O4
Exact Mass 132.115 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PT209623
Version
Author
Maintainer
Language
MetadataPublished 2008-07-29
Related Molecule
  • 2-methylbutanedioic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-8116748590 Mcule
    10349 PubChem
    15146629 PubChem: Thomson Pharma
    PD099498 ProbesDrugs
    498-21-5 ACToR
    528114 eMolecules
    SCHEMBL105210 SureChEMBL
    20097598 NMRShiftDB
    108142 Brenda
    195520 Brenda
    J6.105K Nikkaji
    85472 BindingDB
    H1547KG7UZ FDA SRS
    HY-W010381 MedChemExpress
    91315 ChEBI
    DTXSID9025663 EPA CompTox Dashboard
    LMFA01170119 LipidMaps
    114583 Brenda
    112428 Brenda
    145854 Brenda
    CB9384875 ChemicalBook
    The data in this table is sourced from UniChem at EBI.