MassBank of North America

Spectrum KNA00486 for L-Asparagine

Rating: ★★★☆☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-001i-0900000000-fa61c6fa9a87ce4905bb
Submitter:
Shigehiko Kanaya

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
compound class Create New Query Add to Query	Natural Product
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

External Identifier	Value
cas Create New Query Add to Query	70-47-3
chebi Create New Query Add to Query	17196
kegg Create New Query Add to Query	C00152
knapsack Create New Query Add to Query	C00001341
pubchem Create New Query Add to Query	3452

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KNA00486
date Create New Query Add to Query	2016.01.19 (Created 2009.11.18, modified 2011.08.03)
author Create New Query Add to Query	Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	132.05349
instrument Create New Query Add to Query	LTQ Orbitrap XL, Thermo Scientfic
instrument type Create New Query Add to Query	LC-ESI-ITFT
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	35eV
ionization Create New Query Add to Query	ESI
column Create New Query Add to Query	TOSOH TSKgel ODS-100V 5um Part no. 21456
flow gradient Create New Query Add to Query	0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
flow rate Create New Query Add to Query	0.5 ml/min
retention time Create New Query Add to Query	4.596212 min
SOLVENT Create New Query Add to Query	0.1%formate-water / 0.1%formate-acetonitrile
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.0
normalized entropy Create New Query Add to Query	NaN
precursor m/z Create New Query Add to Query	263.1
precursor type Create New Query Add to Query	[2M-H]-
mass accuracy Create New Query Add to Query	1.1089623717634407 ppm
mass error Create New Query Add to Query	2.9176800001096126E-4 Da