MassBank of North America

Spectrum MoNA032117 for CITRULLINE

Rating: ★★★★☆

SPLASH:
splash10-00di-9200000000-90f74ed74a6bacde87c0
Submitter:
Shuo Han

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
molecular formula Create New Query Add to Query	C6H13N3O3
InChIKey Create New Query Add to Query	RHGKLRLOHDJJDR-BYPYZUCNSA-N
total exact mass Create New Query Add to Query	175.09569127599997
SMILES Create New Query Add to Query	O=C(O)C(N)CCCNC(=N)O
InChI Create New Query Add to Query	InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	Agilent qTOF 6545
formula Create New Query Add to Query	C6H13N3O3
ionization mode Create New Query Add to Query	positive
collision energy Create New Query Add to Query	20 eV
comments Create New Query Add to Query	Sonnenburg Lab MS2 Library C18 positive method
origin Create New Query Add to Query	Sonnenburg_Lab_qTOF_MS2_Spectra.msp
spectral entropy Create New Query Add to Query	0.9003071859543891
normalized entropy Create New Query Add to Query	0.39099844287783597
precursor m/z Create New Query Add to Query	176.1029673
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.940739958102665 ppm
mass error Create New Query Add to Query	-6.939759999795569E-4 Da