MassBank of North America

Spectrum FiehnHILIC000238 for Canavanine

Rating: ★★★★★

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-004i-8900000000-a921f06e88c080328cdb
Submitter:
Megan Showalter

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
    - Subclass
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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
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
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

Mass Spectral Metadata

Name	Value
isotope Create New Query Add to Query	M + 0
retention time Create New Query Add to Query	9.420217
ionization mode Create New Query Add to Query	positive
scan number Create New Query Add to Query	1729
collision energy Create New Query Add to Query	HCD (NCE 20-30-40%)
instrument type Create New Query Add to Query	LC-ESI-QFT
instrument Create New Query Add to Query	Thermo Q Exactive HF
author Create New Query Add to Query	Michael Sa and Megan Showalter
ms level Create New Query Add to Query	MS2
column Create New Query Add to Query	Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
spectral entropy Create New Query Add to Query	2.0596349124758526
normalized entropy Create New Query Add to Query	0.6321589579805976
precursor m/z Create New Query Add to Query	177.0981
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	4.575114018768623 ppm
mass error Create New Query Add to Query	-8.102440000072875E-4 Da