MassBank of North America

Spectrum VF-NPL-QEHF025441 for Canavanine

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-016r-9860000000-2d33f1b6dde452e4fdd2
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
        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
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	176.09094024399997
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	35HCD
raw filename Create New Query Add to Query	NP_UC_2062_p1_F09_6.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	3.1953793777724773
normalized entropy Create New Query Add to Query	0.5670805128154666
precursor m/z Create New Query Add to Query	215.05409240722662
precursor type Create New Query Add to Query	[M+K]+
mass accuracy Create New Query Add to Query	628.4364796807773 ppm
mass error Create New Query Add to Query	-0.13514783677334208 Da