MassBank of North America

Spectrum MoNA003332 for L-Ornithine

Rating: ★★★★☆

SPLASH:
splash10-00di-9100000000-3db582ad4fb455c2186a
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
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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
        Intermediate Parent 3
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        Alpha amino acids

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
InChIKey Create New Query Add to Query	AHLPHDHHMVZTML-BYPYZUCNSA-N
molecular formula Create New Query Add to Query	C5H12N2O2
total exact mass Create New Query Add to Query	132.089877624
SMILES Create New Query Add to Query	O=C(O)C(N)CCCN

Mass Spectral Metadata

Name	Value
cat. no. Create New Query Add to Query	57197
commercial provider Create New Query Add to Query	Sigma-Aldrich, USA
collision energy Create New Query Add to Query	50(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	0.6451290931430799
normalized entropy Create New Query Add to Query	0.25961904572878786
precursor m/z Create New Query Add to Query	133.09715
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	5.24146459933347 ppm
mass error Create New Query Add to Query	-6.976239999971767E-4 Da