MassBank of North America

Spectrum VF-NPL-QEHF025446 for Canavanine

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0udr-4900000000-bc410a3bb8b3c0fa5d4d
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
- 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
        Alpha amino acids
        Intermediate Parent 2
        Create New Query
        Add to Query
        Amino acids and derivatives
        Intermediate Parent 3
        Create New Query
        Add to Query
        Alpha amino acids and derivatives

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
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
InChIKey Create New Query Add to Query	FSBIGDSBMBYOPN-VKHMYHEASA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	65HCD
raw filename Create New Query Add to Query	NP_UC_2062_p1_F09_8.raw
averaged scans Create New Query Add to Query	16
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	ESI-QFT
instrument Create New Query Add to Query	Thermo Q Exactive HF
author Create New Query Add to Query	Arpana Vaniya
ms level Create New Query Add to Query	MS2
source introduction Create New Query Add to Query	direct injection
spectral entropy Create New Query Add to Query	3.482061434979297
normalized entropy Create New Query Add to Query	0.6203424131753746
precursor m/z Create New Query Add to Query	194.124755859375
precursor type Create New Query Add to Query	[M+NH4]+
mass accuracy Create New Query Add to Query	24.542900795416973 ppm
mass error Create New Query Add to Query	-0.00476438462499118 Da