MassBank of North America

Spectrum KO000493 for Canavanine

Rating: ★★★★☆

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

SPLASH:
splash10-0a4i-9100000000-c152969360d44d895d0f
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic acids and derivatives
  - Class
    Create New Query
    Add to Query
    Carboxylic acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      Amino acids, peptides, and analogues
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Amino acids and derivatives
        Intermediate Parent 2
        Create New Query
        Add to Query
        Alpha amino acids and derivatives
        Intermediate Parent 3
        Create New Query
        Add to Query
        Alpha amino acids

Compound Metadata

Name	Value
total exact mass Create New Query Add to Query	176.09094024399997
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
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	KO000493
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	40 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.4510754752572796
normalized entropy Create New Query Add to Query	0.9051071040927017
precursor m/z Create New Query Add to Query	175
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	478.0813942855795 ppm
mass error Create New Query Add to Query	-0.0836642439999764 Da