MassBank of North America

Spectrum FiehnHILIC002360 for Threonine

Rating: ★★★★☆

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-0abc-9000000000-ef4e8ee95174c3e2ce99
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	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
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

Mass Spectral Metadata

Name	Value
isotope Create New Query Add to Query	M + 0
collision energy spread Create New Query Add to Query	15 eV
ionization mode Create New Query Add to Query	positive
retention time Create New Query Add to Query	7.94795
scan number Create New Query Add to Query	1035
collision energy Create New Query Add to Query	35 eV
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	SCIEX TripleTOF 6600
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	1.5285447100673957
normalized entropy Create New Query Add to Query	0.3797294814228363
precursor m/z Create New Query Add to Query	120.0654
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	6.772542297712498 ppm
mass error Create New Query Add to Query	-8.131479999917701E-4 Da