Dataset

Trifluoroacetic acid

This MassBank record with Accession MSBNK-Eawag-EQ410853 contains the MS2 mass spectrum of Trifluoroacetic acid with the InChIkey DTQVDTLACAAQTR-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
SMILES	C(=O)(C(F)(F)F)O
InChI Key	DTQVDTLACAAQTR-UHFFFAOYSA-N
Molecular Formula	C2HF3O2
Exact Mass	113.993 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ410853
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T13:09:31.011132
MetadataModified	2025-02-09T10:03:06.004228
MetadataPublished	2021-03-16
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CB43032697	ChemicalBook
J2.401E	Nikkaji
DTXSID9041578	EPA CompTox Dashboard
CB03032644	ChemicalBook
CHEMBL506259	ChEMBL
TFA	PDBe
ZINC000003860798	ZINC
CB5127175	ChemicalBook
HMDB0014118	Human Metabolome Database
154303	Brenda
34885	Brenda
11072	Brenda
MTBLC45892	Metabolights
MCULE-9976402631	Mcule
45892	ChEBI
SCHEMBL474	SureChEMBL
23138861	PubChem
10016792	NMRShiftDB
6422	PubChem
PD148433	ProbesDrugs
E5R8Z4G708	FDA SRS
76-05-1	ACToR
599-00-8	ACToR
15218820	PubChem: Thomson Pharma
477311	eMolecules
The data in this table is sourced from UniChem at EBI.