Dataset

Citramalate, 2-Methylmalate, 2-Methylmalic acid, (-)-Citramalic acid, D-2-Methylmalic acid, 2-Hydroxy-2-methylsuccinic Acid, alpha-Hydroxypyrotartaric Acid, 2-Hydroxy-2-methylbutanedioic Acid

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS077207 contains the MS2 mass spectrum of Citramalate, 2-Methylmalate, 2-Methylmalic acid, (-)-Citramalic acid, D-2-Methylmalic acid, 2-Hydroxy-2-methylsuccinic Acid, alpha-Hydroxypyrotartaric Acid, 2-Hydroxy-2-methylbutanedioic Acid with the InChIkey XFTRTWQBIOMVPK-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
SMILES CC(CC(=O)O)(C(=O)O)O
InChI Key XFTRTWQBIOMVPK-UHFFFAOYSA-N
Molecular Formula C5H8O5
Exact Mass 148.114 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-PS077207
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:33:58.577092
MetadataModified 2025-02-09T19:06:32.989787
MetadataPublished 2009-02-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-8670926890 Mcule
SCHEMBL61203 SureChEMBL
DTXSID40862265 EPA CompTox Dashboard
112407 Brenda
4798 Brenda
120483 Brenda
HMDB0000426 Human Metabolome Database
MTBLC15584 Metabolights
1081 PubChem
15120125 PubChem: Thomson Pharma
2306-22-1 ACToR
60020023 NMRShiftDB
PD070096 ProbesDrugs
29549660 eMolecules
J7.390C Nikkaji
FGC721P65H FDA SRS
C00815 KEGG Ligand
15584 ChEBI
The data in this table is sourced from UniChem at EBI.