MassBank of North America

Spectrum FiehnHILIC000419 for Homoserine

Rating: ★★★★★

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-00di-9100000000-0ca751f655652515b8f1
Submitter:
Megan Showalter

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	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
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

Mass Spectral Metadata

Name	Value
isotope Create New Query Add to Query	M + 0
retention time Create New Query Add to Query	8.29375
ionization mode Create New Query Add to Query	positive
collision energy Create New Query Add to Query	HCD (NCE 20-30-40%)
scan number Create New Query Add to Query	1473
instrument type Create New Query Add to Query	LC-ESI-QFT
instrument Create New Query Add to Query	Thermo Q Exactive HF
author Create New Query Add to Query	Michael Sa and Megan Showalter
ms level Create New Query Add to Query	MS2
column Create New Query Add to Query	Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
spectral entropy Create New Query Add to Query	0.9880549575728921
normalized entropy Create New Query Add to Query	0.5077598048669236
precursor m/z Create New Query Add to Query	120.0656
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	5.106774962896373 ppm
mass error Create New Query Add to Query	-6.131479999851308E-4 Da