MassBank of North America

Spectrum KO000286 for 2-Amino-2-methylbutanoate

Rating: ★★★☆☆

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

SPLASH:
splash10-0a4i-9000000000-639aa4868276be282572
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	KO000286
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	negative
spectral entropy Create New Query Add to Query	0.0
normalized entropy Create New Query Add to Query	NaN
precursor m/z Create New Query Add to Query	116
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	618.1257931033972 ppm
mass error Create New Query Add to Query	-0.07170259199999407 Da