MassBank of North America

Spectrum EMBL-MCF_spec28318 for L-ASPARAGINE

Rating: ★★★★★

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

SPLASH:
splash10-03di-4900000000-d22d39ea78ca3321eb6b
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	132.05349212
pubchem Create New Query Add to Query	6267
InChI Create New Query Add to Query	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
InChIKey Create New Query Add to Query	DCXYFEDJOCDNAF-REOHCLBHSA-N
molecular formula Create New Query Add to Query	C4H8N2O3
total exact mass Create New Query Add to Query	132.053492116
SMILES Create New Query Add to Query	O=C(O)C(N)CC(=N)O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_ce_neg_1_G.mzML
standard Create New Query Add to Query	306: L-ASPARAGINE
retention time Create New Query Add to Query	4.298874
curatr spec id Create New Query Add to Query	spec28318
scan number Create New Query Add to Query	1832
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	negative
spectral entropy Create New Query Add to Query	1.991402304735221
normalized entropy Create New Query Add to Query	0.6763265663936359
precursor m/z Create New Query Add to Query	131.044940064162
mass accuracy Create New Query Add to Query	9.737513233094344 ppm
mass error Create New Query Add to Query	-0.0012760518380048325 Da