MassBank of North America

Spectrum FiehnHILIC001250 for Homoserine

Rating: ★★★★★

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-00kb-9500000000-a489a4ac71f32caf4d20
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
scan number Create New Query Add to Query	1458
isotope Create New Query Add to Query	M + 0
ionization mode Create New Query Add to Query	negative
collision energy Create New Query Add to Query	HCD (NCE 20-30-40%)
retention time Create New Query Add to Query	8.328383
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	1.8591920796916375
normalized entropy Create New Query Add to Query	0.7481939331001647
precursor m/z Create New Query Add to Query	118.0499
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	9.039804353836558 ppm
mass error Create New Query Add to Query	-0.0010671479999899702 Da