MassBank of North America

Spectrum VF-NPL-QEHF025434 for Canavanine

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-00b9-9100000000-062f545428c045db1ed5
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
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
precursor type Create New Query Add to Query	[M+H]+
collision energy Create New Query Add to Query	65HCD
raw filename Create New Query Add to Query	NP_UC_2062_p1_F09_2.raw
averaged scans Create New Query Add to Query	15
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	2.166810680667562
normalized entropy Create New Query Add to Query	0.4190730853720734
precursor m/z Create New Query Add to Query	177.09820556640622
mass accuracy Create New Query Add to Query	3.9790216480175626 ppm
mass error Create New Query Add to Query	-7.046775937737948E-4 Da