MassBank of North America

Spectrum PR100878 for N-Acetyl-DL-glutamic acid

Rating: ★★★★☆

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

SPLASH:
splash10-0ug0-0900000000-00353ebbdcea9aaf232d
Submitter:
RIKEN Plant Science Center 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
compound class Create New Query Add to Query	Amino acids
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)
InChIKey Create New Query Add to Query	RFMMMVDNIPUKGG-UHFFFAOYSA-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	5817-08-3
chemspider Create New Query Add to Query	64077
kegg Create New Query Add to Query	C00624
pubchem cid Create New Query Add to Query	70914

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PR100878
author Create New Query Add to Query	Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
license Create New Query Add to Query	CC BY-SA
comment Create New Query Add to Query	Acquisition and generation of the data is financially supported in part by CREST/JST.
exact mass Create New Query Add to Query	189.06372
instrument Create New Query Add to Query	UPLC Q-Tof Premier, Waters
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	Ramp 5-60 V
data format Create New Query Add to Query	Continuum
desolvation gas flow Create New Query Add to Query	600.0 L/Hr
desolvation temperature Create New Query Add to Query	420 C
fragmentation method Create New Query Add to Query	LOW-ENERGY CID
ionization Create New Query Add to Query	ESI
scanning Create New Query Add to Query	1.0 sec/scan (m/z = 50-1000)
source temperature Create New Query Add to Query	120 C
capillary voltage Create New Query Add to Query	3.0 kV
sampling cone Create New Query Add to Query	23.0 V
SOLVENT Create New Query Add to Query	CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.7173047071697038
normalized entropy Create New Query Add to Query	0.882520042358281
precursor m/z Create New Query Add to Query	188.05592
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	2.7994439101016555 ppm
mass error Create New Query Add to Query	-5.264520000025641E-4 Da