MassBank of North America

Spectrum VF-NPL-QTOF006957 for Canavanine

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-014i-0900000000-f86e675dd2f088ee14e4
Submitter:
Arpana Vaniya

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
InChIKey Create New Query Add to Query	FSBIGDSBMBYOPN-VKHMYHEASA-N
molecular formula Create New Query Add to Query	C5H12N4O3
total exact mass Create New Query Add to Query	176.090940244
SMILES Create New Query Add to Query	O=C(O)C(N)CCONC(=N)N
InChI Create New Query Add to Query	InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
precursor type Create New Query Add to Query	[M+H]+
instrument Create New Query Add to Query	Agilent 6530 Q-TOF
author Create New Query Add to Query	Arpana Vaniya and Alberto Valdes Tabernero
ionization mode Create New Query Add to Query	positive
collision energy Create New Query Add to Query	20 V
compound id Create New Query Add to Query	NP_UC_2062
retention time Create New Query Add to Query	nan minutes
spectral entropy Create New Query Add to Query	2.4390914785693547
normalized entropy Create New Query Add to Query	0.7778969791040014
precursor m/z Create New Query Add to Query	177.0967
mass accuracy Create New Query Add to Query	12.48043582967339 ppm
mass error Create New Query Add to Query	-0.0022102439999969192 Da