Metabolite fluoro-β-alanine (FBAL)

Name

fluoro-β-alanine (FBAL)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

1461S5575Q

CAS number

Not Available

Weight

Average: 107.0836
Monoisotopic: 107.038256646

Chemical Formula

C₃H₆FNO₂

InChI Key

OJQNRNQELNLWHH-UHFFFAOYSA-N

InChI

InChI=1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)

IUPAC Name

3-amino-2-fluoropropanoic acid

SMILES

NCC(F)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-9000000000-2cf929dc9085d065fdfb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dl-9000000000-8c3b276b6973fae577aa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-566480d4ce3e54f540d6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dj-9000000000-ae31cb05850f79387c49
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-07xr-9200000000-34841fbbedab7d9ce7a1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-382943ca31b3fc35d6d6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9000000000-7dc4e1479b29d3ee380e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	110.0907975	predicted	DarkChem Lite v0.1.0
[M-H]-	110.0907975	predicted	DarkChem Lite v0.1.0
[M-H]-	125.36866	predicted	DeepCCS 1.0 (2019)
[M-H]-	125.36866	predicted	DeepCCS 1.0 (2019)
[M+H]+	110.6345975	predicted	DarkChem Lite v0.1.0
[M+H]+	110.6345975	predicted	DarkChem Lite v0.1.0
[M+H]+	128.1666	predicted	DeepCCS 1.0 (2019)
[M+H]+	128.1666	predicted	DeepCCS 1.0 (2019)
[M+Na]+	110.3635975	predicted	DarkChem Lite v0.1.0
[M+Na]+	110.3635975	predicted	DarkChem Lite v0.1.0
[M+Na]+	136.28317	predicted	DeepCCS 1.0 (2019)
[M+Na]+	136.28317	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties