MassBank of North America

Rating: ★★★☆☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-004i-3900000000-2cfda7f224255ca68713
Submitter:
GNPS Team

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
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        Amino acids and derivatives
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        Alpha amino acids and derivatives
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        Alpha amino acids

Compound Metadata

Name	Value
cas number Create New Query Add to Query	74-79-3
pubmed id Create New Query Add to Query	28782
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
ion source Create New Query Add to Query	DI-ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	Orbitrap
exact mass Create New Query Add to Query	174.112
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	Arginine_MS2.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-EMBL-MCF
author Create New Query Add to Query	Alexandrov Theodore, pphapale, Prasad
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.8893784341073798
normalized entropy Create New Query Add to Query	0.5869684128572253
precursor m/z Create New Query Add to Query	175.119
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.6871384600851473 ppm
mass error Create New Query Add to Query	-6.456879999916509E-4 Da

Spectrum CCMSLIB00000479581 for Arginine

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

Compound Metadata

Mass Spectral Metadata