MassBank of North America

Spectrum EMBL-MCF_spec130217 for D-ALANINE

Rating: ★★★★★

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

SPLASH:
splash10-00di-9000000000-269e71303858eb14caad
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

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	89.04767846
pubchem Create New Query Add to Query	71080
InChI Create New Query Add to Query	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
InChIKey Create New Query Add to Query	QNAYBMKLOCPYGJ-UWTATZPHSA-N
molecular formula Create New Query Add to Query	C3H7NO2
total exact mass Create New Query Add to Query	89.047678464
SMILES Create New Query Add to Query	O=C(O)C(N)C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_4_D.mzML
standard Create New Query Add to Query	565: D-ALANINE
retention time Create New Query Add to Query	2.6475953
curatr spec id Create New Query Add to Query	spec130217
scan number Create New Query Add to Query	898
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
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	positive
spectral entropy Create New Query Add to Query	1.3943529710482272
normalized entropy Create New Query Add to Query	0.5029065291450174
precursor m/z Create New Query Add to Query	90.055339291458
mass accuracy Create New Query Add to Query	3.433139494404106 ppm
mass error Create New Query Add to Query	-3.0917254200346633E-4 Da