MassBank of North America

Spectrum CCMSLIB00000578017 for N-ACETYL-DL-GLUTAMIC ACID

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-001i-1900000000-a3bdc3627857c5f47f4b
Submitter:
GNPS Team

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
pubmed id Create New Query Add to Query	185
cas number Create New Query Add to Query	1430871
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(NC(=O)C)C(=O)O
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

Mass Spectral Metadata

Name	Value
spectral entropy Create New Query Add to Query	1.7661905607437656
normalized entropy Create New Query Add to Query	0.4492036844268672
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Commercial standard
instrument Create New Query Add to Query	Q-Exactive Plus
exact mass Create New Query Add to Query	189.064
charge state Create New Query Add to Query	0
source file Create New Query Add to Query	IROA_PLATE_pos_4_A.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-EMBL-MCF
author Create New Query Add to Query	Alexandrov Theodore, pphapale, Prasad
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	190.07
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	8.904361550934569 ppm
mass error Create New Query Add to Query	-0.0016924519999861332 Da