MassBank of North America

Spectrum KO002361 for 2-Amino-2-methylbutanoate

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-0ab9-9000000000-b4358de5e79d4fbd9abe
Submitter:
Yuji Kakazu

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Kingdom
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Organic compounds
- Superclass
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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Amino acids and derivatives
        Intermediate Parent 2
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        Alpha amino acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)
InChIKey Create New Query Add to Query	GCHPUFAZSONQIV-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C5H11NO2
total exact mass Create New Query Add to Query	117.078978592
SMILES Create New Query Add to Query	O=C(O)C(N)(C)CC

External Identifier	Value
kegg Create New Query Add to Query	C03571
pubchem sid Create New Query Add to Query	6363

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO002361
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID A189
exact mass Create New Query Add to Query	117.07898
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	40 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.6039723198206726
normalized entropy Create New Query Add to Query	0.6454859461048629
precursor m/z Create New Query Add to Query	118
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	736.8524745762612 ppm
mass error Create New Query Add to Query	-0.08694859199999883 Da