MassBank of North America

Spectrum MoNA002289 for HOMOSERINE

Rating: ★★★★☆

SPLASH:
splash10-0a4i-9000000000-d882970a6ad3f36ae8f8
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/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
InChIKey Create New Query Add to Query	UKAUYVFTDYCKQA-VKHMYHEASA-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)CCO

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	C4H9NO3
exact mass Create New Query Add to Query	119.05824
molecular weight Create New Query Add to Query	119.05824
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	1.2597230133829083
normalized entropy Create New Query Add to Query	0.4017621869570603
precursor m/z Create New Query Add to Query	120.066379547119
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.3858927006677204 ppm
mass error Create New Query Add to Query	1.663991190099523E-4 Da