MassBank of North America

Spectrum KNA00412 for L-Arginine

Rating: ★★★★★

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

SPLASH:
splash10-004i-0910000000-478a8345915bc15d85b5
Submitter:
Shigehiko Kanaya

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
compound class Create New Query Add to Query	Natural Product
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

External Identifier	Value
cas Create New Query Add to Query	74-79-3
chebi Create New Query Add to Query	16467
kegg Create New Query Add to Query	C00062
knapsack Create New Query Add to Query	C00001340
pubchem Create New Query Add to Query	3362

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KNA00412
date Create New Query Add to Query	2016.01.19 (Created 2009.11.18, modified 2011.08.03)
author Create New Query Add to Query	Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	174.11168
instrument Create New Query Add to Query	LTQ Orbitrap XL, Thermo Scientfic
instrument type Create New Query Add to Query	LC-ESI-ITFT
ms level Create New Query Add to Query	MS1
collision energy Create New Query Add to Query	35eV
ionization Create New Query Add to Query	ESI
column Create New Query Add to Query	TOSOH TSKgel ODS-100V 5um Part no. 21456
flow gradient Create New Query Add to Query	0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
flow rate Create New Query Add to Query	0.5 ml/min
retention time Create New Query Add to Query	4.079900 min
SOLVENT Create New Query Add to Query	0.1%formate-water / 0.1%formate-acetonitrile
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	2.1310631267580424
normalized entropy Create New Query Add to Query	0.44136798946886996