Dataset

Itaconic acid (Not validated)

This MassBank record with Accession MSBNK-RIKEN-PR309123 contains the MS2 mass spectrum of Itaconic acid (Not validated) with the InChIkey LVHBHZANLOWSRM-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
SMILES	O=C(O)C(=C)CC(=O)O
InChI Key	LVHBHZANLOWSRM-UHFFFAOYSA-N
Molecular Formula	C5H6O4
Exact Mass	130.099 g/mol

Data and Resources

Itaconic acid (Not validated)HTML
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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR309123
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:43:59.393194
MetadataModified	2024-01-11T20:43:59.552362
MetadataPublished	2019-03-28

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C00490	KEGG Ligand
CHEMBL359159	ChEMBL
30838	ChEBI
524521	eMolecules
30183	Brenda
138593	Brenda
15803	Brenda
1978	Brenda
CB8439347	ChemicalBook
HMDB0002092	Human Metabolome Database
MTBLC30838	Metabolights
118343040	PubChem
144426	Brenda
ITN	PDBe
LMFA01170063	LipidMaps
ZINC000000895261	ZINC
50036216	BindingDB
HY-Y0520	MedChemExpress
6555	Brenda
SCHEMBL17048957	SureChEMBL
DTXSID2026608	EPA CompTox Dashboard
811	PubChem
PD144392	ProbesDrugs
15237768	PubChem: Thomson Pharma
97-65-4	ACToR
25119-64-6	ACToR
Q4516562YH	FDA SRS
MCULE-5221256796	Mcule
J38.149G	Nikkaji
SCHEMBL21523	SureChEMBL
10008744	NMRShiftDB
ITACON	CCDC
The data in this table is sourced from UniChem at EBI.