MassBank of North America

Spectrum EMBL-MCF_spec130348 for D-ALANINE

Rating: ★★★★★

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

SPLASH:
splash10-00dl-9000000000-3216ee19d122c150d003
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	3.2671684
curatr spec id Create New Query Add to Query	spec130348
scan number Create New Query Add to Query	1108
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	1.312909459321695
normalized entropy Create New Query Add to Query	0.5283536343040113
precursor m/z Create New Query Add to Query	90.055393917331
mass accuracy Create New Query Add to Query	2.826556610609181 ppm
mass error Create New Query Add to Query	-2.545466689980458E-4 Da