MassBank of North America

Spectrum KO002592 for Canavanine

Rating: ★★★★☆

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

SPLASH:
splash10-004i-0900000000-ba76dc7ddbe1f642142a
Submitter:
Yuji Kakazu

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/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
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

External Identifier	Value
cas Create New Query Add to Query	543-38-4
kegg Create New Query Add to Query	C00308
pubchem sid Create New Query Add to Query	3602

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO002592
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID C094
exact mass Create New Query Add to Query	176.09094
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	10 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.5812299376563445
normalized entropy Create New Query Add to Query	0.16925803826444005
precursor m/z Create New Query Add to Query	177
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	558.8149378530812 ppm
mass error Create New Query Add to Query	-0.09891024399999537 Da