MassBank of North America

Spectrum MoNA003386 for L-Arginine

Rating: ★★★★☆

SPLASH:
splash10-00di-9200000000-a45405110fa6327d547f
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
        Intermediate Parent 3
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        Alpha amino acids

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
InChIKey Create New Query Add to Query	ODKSFYDXXFIFQN-BYPYZUCNSA-N
molecular formula Create New Query Add to Query	C6H14N4O2
total exact mass Create New Query Add to Query	174.111675688
SMILES Create New Query Add to Query	O=C(O)C(N)CCCNC(=N)N

Mass Spectral Metadata

Name	Value
ionization mode Create New Query Add to Query	positive
cat. no. Create New Query Add to Query	PHR1106
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	Direct Infusion (DI)
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
spectral entropy Create New Query Add to Query	1.597846207161769
normalized entropy Create New Query Add to Query	0.4653034830982523
precursor m/z Create New Query Add to Query	175.11895
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.9726597263123145 ppm
mass error Create New Query Add to Query	-6.956879999790999E-4 Da