MassBank of North America

Spectrum MoNA036671 for HOMOARGININE

Rating: ★★★★☆

SPLASH:
splash10-001i-9400000000-f9e8ca317d616ec4576b
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
InChIKey Create New Query Add to Query	QUOGESRFPZDMMT-YFKPBYRVSA-N
molecular formula Create New Query Add to Query	C7H16N4O2
total exact mass Create New Query Add to Query	188.127325752
SMILES Create New Query Add to Query	O=C(O)C(N)CCCCNC(=N)N
InChI Create New Query Add to Query	InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1

Mass Spectral Metadata

Name	Value
precursor type Create New Query Add to Query	[M+H]+
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	C7H16N4O2
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 HILIC positive method
origin Create New Query Add to Query	Sonnenburg_Lab_qTOF_MS2_Spectra.msp
spectral entropy Create New Query Add to Query	1.9644767078211813
normalized entropy Create New Query Add to Query	0.618138273512536
precursor m/z Create New Query Add to Query	189.1346018
mass accuracy Create New Query Add to Query	3.6690906548733437 ppm
mass error Create New Query Add to Query	-6.939519999775712E-4 Da