MassBank of North America

Spectrum EMBL-MCF_spec390301 for L-THREONINE

Rating: ★★★★★

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

SPLASH:
splash10-00di-9000000000-ddb680847e611fa9073a
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
dataset Create New Query Add to Query	Amino_acid_Std_neg_Threonine.mzML
standard Create New Query Add to Query	21: L-THREONINE
retention time Create New Query Add to Query	5.765714
curatr spec id Create New Query Add to Query	spec390301
scan number Create New Query Add to Query	3668
collision energy Create New Query Add to Query	33.33 eV
column Create New Query Add to Query	Xbridge Amide (100x 2.1mm; 2.6uM)
method id Create New Query Add to Query	HILIC_BA1
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	33.33
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
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	negative
spectral entropy Create New Query Add to Query	1.1883077716945223
normalized entropy Create New Query Add to Query	0.5714552430911674
precursor m/z Create New Query Add to Query	118.049615354969
mass accuracy Create New Query Add to Query	11.451058327574062 ppm
mass error Create New Query Add to Query	-0.0013517930309774329 Da