MassBank of North America

Spectrum MoNA001978 for ORNITHINE

Rating: ★★★★☆

SPLASH:
splash10-00di-9000000000-a680900b3dc0eacb1fd7
Submitter:
Dinesh Barupal

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
InChI Create New Query Add to Query	InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
InChIKey Create New Query Add to Query	AHLPHDHHMVZTML-BYPYZUCNSA-N
molecular formula Create New Query Add to Query	C5H12N2O2
total exact mass Create New Query Add to Query	132.089877624
SMILES Create New Query Add to Query	O=C(O)C(N)CCCN

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 6550
collision energy Create New Query Add to Query	20
formula Create New Query Add to Query	C5H12N2O2
exact mass Create New Query Add to Query	132.089874
molecular weight Create New Query Add to Query	132.089874
origin Create New Query Add to Query	qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.3162319846530642
normalized entropy Create New Query Add to Query	0.12726111247681818
precursor m/z Create New Query Add to Query	133.097171783447
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	5.077798002245614 ppm
mass error Create New Query Add to Query	-6.758405529865286E-4 Da