MassBank of North America

Spectrum MoNA003362 for L-Threonine

Rating: ★★★★☆

SPLASH:
splash10-05fr-9100000000-13bfc9af0422ea9882f8
Submitter:
Pengwei ZHANG

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/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
InChIKey Create New Query Add to Query	AYFVYJQAPQTCCC-GBXIJSLDSA-N
molecular formula Create New Query Add to Query	C4H9NO3
total exact mass Create New Query Add to Query	119.05824314799999
SMILES Create New Query Add to Query	O=C(O)C(N)C(O)C

Mass Spectral Metadata

Name	Value
instrument type Create New Query Add to Query	LC-ESI-Q-Orbitrap
cat. no. Create New Query Add to Query	PHR1242
commercial provider Create New Query Add to Query	Sigma-Aldrich, USA
collision energy Create New Query Add to Query	50(NCE)
sample introduction Create New Query Add to Query	Direct Infusion (DI)
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	Electrospray Ionization (ESI)
author Create New Query Add to Query	Pengwei ZHANG
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.6609112530254508
normalized entropy Create New Query Add to Query	0.5297127465863523
precursor m/z Create New Query Add to Query	120.06552
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	5.77308123083215 ppm
mass error Create New Query Add to Query	-6.931479999821022E-4 Da