MassBank of North America

Spectrum PM000919 for pyro-Glutamic acid

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Originally submitted to the RIKEN MS^n Spectral Database for Phytochemicals as ReSpect

SPLASH:
splash10-001i-9000000000-5f31a7341843b18a9691
Submitter:
ReSpect Consortium

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

Compound Metadata

Name	Value
exact mass Create New Query Add to Query	129.04
InChI Create New Query Add to Query	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
InChIKey Create New Query Add to Query	ODHCTXKNWHHXJC-VKHMYHEASA-N
molecular formula Create New Query Add to Query	C5H7NO3
total exact mass Create New Query Add to Query	129.04259308399998
SMILES Create New Query Add to Query	O=C(O)C1N=C(O)CC1

External Identifier	Value
cas number Create New Query Add to Query	98-79-3

Mass Spectral Metadata

Name	Value
ionization Create New Query Add to Query	ESI
accession Create New Query Add to Query	PM000919
author Create New Query Add to Query	Piraud M, et al.
copyright Create New Query Add to Query	Copyright(C) 2012 Plant Science Center, RIKEN
solvent Create New Query Add to Query	MeOH/H2O
instrument type Create New Query Add to Query	QqQ
instrument Create New Query Add to Query	API 2000
collision energy Create New Query Add to Query	18
ionization mode Create New Query Add to Query	positive
sample Create New Query Add to Query	authentic sample
ion type Create New Query Add to Query	[M+H]+
ms level Create New Query Add to Query	MS2
spectral entropy Create New Query Add to Query	0.5172223379573629
normalized entropy Create New Query Add to Query	0.4707960608964347
precursor m/z Create New Query Add to Query	130
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	388.94679999981025 ppm
mass error Create New Query Add to Query	-0.05056308399997533 Da