MassBank of North America

Rating: ★★★★☆

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

SPLASH:
splash10-00dl-9000000000-da4f011dc3ac5b143f29
Submitter:
Yuji Kakazu

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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic acids and derivatives
  - Class
    Create New Query
    Add to Query
    Carboxylic acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      Amino acids, peptides, and analogues
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Amino acids and derivatives
        Intermediate Parent 2
        Create New Query
        Add to Query
        Alpha amino acids and derivatives

Compound Metadata

Name	Value
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	132.05349211599997
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
pubchem sid Create New Query Add to Query	3452

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO002062
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID A016
exact mass Create New Query Add to Query	132.05349
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	50 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.8806372683976578
normalized entropy Create New Query Add to Query	0.9043953536094225
precursor m/z Create New Query Add to Query	133
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	462.1211729321268 ppm
mass error Create New Query Add to Query	-0.061462115999972866 Da

Spectrum KO002062 for Asn

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

Compound Metadata

Mass Spectral Metadata