Dataset

(2S,3S)-2-Amino-3-methylpentanoic acid, L-Isoleucine, iLe, alpha-Amino-beta-methylvaleric acid

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS028003 contains the MS2 mass spectrum of (2S,3S)-2-Amino-3-methylpentanoic acid, L-Isoleucine, iLe, alpha-Amino-beta-methylvaleric acid with the InChIkey AGPKZVBTJJNPAG-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
SMILES	CCC(C)C(C(=O)O)N
InChI Key	AGPKZVBTJJNPAG-UHFFFAOYSA-N
Molecular Formula	C6H13NO2
Exact Mass	131.175 g/mol

Data and Resources

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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-PS028003
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T21:06:57.094481
MetadataModified	2024-01-11T21:06:57.271618
MetadataPublished	2009-02-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
791	PubChem
57397079	PubChem
PD055165	ProbesDrugs
38264	ChEBI
15170676	PubChem: Thomson Pharma
443-79-8	ACToR
73-32-5	ACToR
198412-80-5	ACToR
495885	eMolecules
112045	Brenda
29968	Brenda
HMDB0033923	Human Metabolome Database
47886	Brenda
126067	Brenda
CB1452310	ChemicalBook
16081	Brenda
SCHEMBL8868	SureChEMBL
10016958	NMRShiftDB
MCULE-9861955295	Mcule
J1.283A	Nikkaji
DLILEU	CCDC
C16434	KEGG Ligand
The data in this table is sourced from UniChem at EBI.