MassBank of North America

Spectrum KO002084 for N-Acetylglutamate

Rating: ★★★★☆

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

SPLASH:
splash10-001i-1900000000-515b33cc5674fc8985c8
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
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Organic compounds
- Superclass
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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
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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
InChI Create New Query Add to Query	InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
InChIKey Create New Query Add to Query	RFMMMVDNIPUKGG-YFKPBYRVSA-N
molecular formula Create New Query Add to Query	C7H11NO5
total exact mass Create New Query Add to Query	189.06372245199998
SMILES Create New Query Add to Query	O=C(O)CCC(N=C(O)C)C(=O)O

External Identifier	Value
cas Create New Query Add to Query	1188-37-0
chebi Create New Query Add to Query	17533
kegg Create New Query Add to Query	C00624
pubchem sid Create New Query Add to Query	3897

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO002084
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 A031
exact mass Create New Query Add to Query	189.06372
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	20 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.4496860194905266
normalized entropy Create New Query Add to Query	0.46899582951877294
precursor m/z Create New Query Add to Query	190
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	377.3286947367332 ppm
mass error Create New Query Add to Query	-0.07169245199997931 Da