MassBank of North America

Spectrum EMBL-MCF_spec91950 for L-THREONINE

Rating: ★★★★★

Originally submitted to the EMBL - Metabolomics Core Facility Spectral Library as EMBL-MCF

SPLASH:
splash10-00di-9400000000-7e77b77438bfa3f51af9
Submitter:
Prasad Phapale

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
monoisotopic mass Create New Query Add to Query	119.05824315
pubchem Create New Query Add to Query	6288
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-QFT
dataset Create New Query Add to Query	IROA_PLATE_pos_1_A.mzML
standard Create New Query Add to Query	236: L-THREONINE
retention time Create New Query Add to Query	4.8299115
curatr spec id Create New Query Add to Query	spec91950
scan number Create New Query Add to Query	1628
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
method id Create New Query Add to Query	HILIC_BA2
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
normalized collion energy Create New Query Add to Query	35.0
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
ms level Create New Query Add to Query	MS2
author Create New Query Add to Query	Prasad Phapale
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.7256372191487648
normalized entropy Create New Query Add to Query	0.5025170789497707
precursor m/z Create New Query Add to Query	120.065784918716
mass accuracy Create New Query Add to Query	3.566622116976433 ppm
mass error Create New Query Add to Query	-4.28229283983228E-4 Da