MassBank of North America

Spectrum MoNA024086 for L-ORNITHINE

Rating: ★★★★☆

SPLASH:
splash10-001i-9600000000-ed83ec48c9fa3f898754
Submitter:
Ethan Stanciffe

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
instrument Create New Query Add to Query	Thermo Scientific Orbitrap ID-X
instrument type Create New Query Add to Query	LC-ESI-Orbitrap
column Create New Query Add to Query	Flow Injection
ionization Create New Query Add to Query	ESI
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	HCD (NCE 40%)
formula Create New Query Add to Query	C5H12N2O2
molecular weight Create New Query Add to Query	132.0
exact mass Create New Query Add to Query	132.08988
origin Create New Query Add to Query	IROA_DB_for_mona_filtered_exported_addedInfo.msp
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	3.3667669347472615
normalized entropy Create New Query Add to Query	0.8696957159446682
precursor m/z Create New Query Add to Query	131.08258
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.16496471154756098 ppm
mass error Create New Query Add to Query	-2.162399999861009E-5 Da