MassBank of North America

Spectrum EMBL-MCF_spec375513 for L-ALANINE

Rating: ★★★★★

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

SPLASH:
splash10-0uxr-9400000000-b26be1c8f3385f90fcc3
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	5950
InChI Create New Query Add to Query	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
InChIKey Create New Query Add to Query	QNAYBMKLOCPYGJ-REOHCLBHSA-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	Amino_acid_Std__neg_Alanine.mzML
standard Create New Query Add to Query	4: L-ALANINE
retention time Create New Query Add to Query	5.6007986
curatr spec id Create New Query Add to Query	spec375513
scan number Create New Query Add to Query	3458
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	1.0756331741932974
normalized entropy Create New Query Add to Query	0.9790835086118772
precursor m/z Create New Query Add to Query	88.038955688477
mass accuracy Create New Query Add to Query	16.43335625325182 ppm
mass error Create New Query Add to Query	-0.0014467755229929935 Da