Dataset

trans-Aconitate, trans-Aconitic acid, Citridic Acid, (E)-prop-1-ene-1,2,3-tricarboxylic acid, trans-1,2,3-Propenetricarboxylic acid, (E)-2-Carboxyglutaconic Acid, trans-Propene-1,2,3-tricarboxylic acid, Achilleic Acid

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PT210110 contains the MS2 mass spectrum of trans-Aconitate, trans-Aconitic acid, Citridic Acid, (E)-prop-1-ene-1,2,3-tricarboxylic acid, trans-1,2,3-Propenetricarboxylic acid, (E)-2-Carboxyglutaconic Acid, trans-Propene-1,2,3-tricarboxylic acid, Achilleic Acid with the InChIkey GTZCVFVGUGFEME-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)
SMILES C(C(=CC(=O)O)C(=O)O)C(=O)O
InChI Key GTZCVFVGUGFEME-UHFFFAOYSA-N
Molecular Formula C6H6O6
Exact Mass 174.108 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-PT210110
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:07:55.672718
MetadataModified 2024-01-11T21:07:55.842357
MetadataPublished 2008-07-29
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
22211 ChEBI
309 PubChem
PD014354 ProbesDrugs
HMDB0247961 Human Metabolome Database
MCULE-2952775308 Mcule
DTXSID9060102 EPA CompTox Dashboard
135795 Brenda
CB5928806 ChemicalBook
The data in this table is sourced from UniChem at EBI.