MassBank of North America

Spectrum MoNA003313 for L-Isoleucine

Rating: ★★★★☆

SPLASH:
splash10-000i-9000000000-9a85f86ea29cb458260e
Submitter:
Pengwei ZHANG

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/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
InChIKey Create New Query Add to Query	AGPKZVBTJJNPAG-WHFBIAKZSA-N
molecular formula Create New Query Add to Query	C6H13NO2
total exact mass Create New Query Add to Query	131.094628656
SMILES Create New Query Add to Query	O=C(O)C(N)C(C)CC

Mass Spectral Metadata

Name	Value
cat. no. Create New Query Add to Query	PHR1099
commercial provider Create New Query Add to Query	Sigma-Aldrich, USA
collision energy Create New Query Add to Query	40(NCE)
instrument type Create New Query Add to Query	LC-ESI-Q-Orbitrap
sample introduction Create New Query Add to Query	Liquid Chromatography (LC)
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	Electrospray Ionization (ESI)
author Create New Query Add to Query	Pengwei ZHANG
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.466818248670958
normalized entropy Create New Query Add to Query	0.18786148313087922
precursor m/z Create New Query Add to Query	132.10191
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	5.213066184994036 ppm
mass error Create New Query Add to Query	-6.886559999941255E-4 Da