Dataset

2-Propene-1,2-dicarboxylic acid, Itaconic acid, Methylenebutanedioic acid, Propylenedicarboxylic acid, Itaconate, 3-Carboxy-3-butenoic Acid, Methylenesuccinic acid; LC-ESI-QQ; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS078101 contains the MS2 mass spectrum of 2-Propene-1,2-dicarboxylic acid, Itaconic acid, Methylenebutanedioic acid, Propylenedicarboxylic acid, Itaconate, 3-Carboxy-3-butenoic Acid, Methylenesuccinic acid with the InChIkey LVHBHZANLOWSRM-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
SMILES C=C(CC(=O)O)C(=O)O
InChI Key LVHBHZANLOWSRM-UHFFFAOYSA-N
Molecular Formula C5H6O4
Exact Mass 130.099 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-PS078101
Version
Author
Maintainer
Language
MetadataPublished 2009-02-09
Related Molecule
  • 2-methylidenebutanedioic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL359159 ChEMBL
    30838 ChEBI
    C00490 KEGG Ligand
    118343040 PubChem
    SCHEMBL17048957 SureChEMBL
    6555 Brenda
    J38.149G Nikkaji
    ITN PDBe
    LMFA01170063 LipidMaps
    50036216 BindingDB
    DTXSID2026608 EPA CompTox Dashboard
    ITACON CCDC
    HY-Y0520 MedChemExpress
    811 PubChem
    PD144392 ProbesDrugs
    15237768 PubChem: Thomson Pharma
    97-65-4 ACToR
    25119-64-6 ACToR
    Q4516562YH FDA SRS
    524521 eMolecules
    MCULE-5221256796 Mcule
    SCHEMBL21523 SureChEMBL
    10008744 NMRShiftDB
    ZINC000000895261 ZINC
    CB8439347 ChemicalBook
    HMDB0002092 Human Metabolome Database
    144426 Brenda
    15803 Brenda
    1978 Brenda
    138593 Brenda
    30183 Brenda
    MTBLC30838 Metabolights
    The data in this table is sourced from UniChem at EBI.