MassBank of North America

Spectrum KO000478 for N-Carbamylglutamate

Rating: ★★★★☆

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

SPLASH:
splash10-0udi-0900000000-245f4056f629592bd99f
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/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1
InChIKey Create New Query Add to Query	LCQLHJZYVOQKHU-VKHMYHEASA-N
molecular formula Create New Query Add to Query	C6H10N2O5
total exact mass Create New Query Add to Query	190.05897141999998
SMILES Create New Query Add to Query	O=C(O)CCC(NC(=N)O)C(=O)O

External Identifier	Value
kegg Create New Query Add to Query	C05829
pubchem sid Create New Query Add to Query	8123

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO000478
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 C078
exact mass Create New Query Add to Query	190.05897
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	30 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.4718154314490612
normalized entropy Create New Query Add to Query	0.5923021018011397
precursor m/z Create New Query Add to Query	189
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	273.52074074067343 ppm
mass error Create New Query Add to Query	-0.05169541999998728 Da