MassBank of North America

Spectrum EMBL-MCF_spec383229 for L-GLUTAMIC ACID

Rating: ★★★★★

Originally submitted to the EMBL - Metabolomics Core Facility Spectral Library as EMBL-MCF

SPLASH:
splash10-0udi-2900000000-94ecb6d64db8b44cc519
Submitter:
Prasad Phapale

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
monoisotopic mass Create New Query Add to Query	147.05315777
pubchem Create New Query Add to Query	33032
InChI Create New Query Add to Query	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKey Create New Query Add to Query	WHUUTDBJXJRKMK-VKHMYHEASA-N
molecular formula Create New Query Add to Query	C5H9NO4
total exact mass Create New Query Add to Query	147.05315776799998
SMILES Create New Query Add to Query	O=C(O)CCC(N)C(=O)O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	Amino_acid_Std_neg_Glutamic_acid.mzML
standard Create New Query Add to Query	12: L-GLUTAMIC ACID
retention time Create New Query Add to Query	5.4900704
curatr spec id Create New Query Add to Query	spec383229
scan number Create New Query Add to Query	3458
collision energy Create New Query Add to Query	33.33 eV
column Create New Query Add to Query	Xbridge Amide (100x 2.1mm; 2.6uM)
method id Create New Query Add to Query	HILIC_BA1
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
normalized collion energy Create New Query Add to Query	33.33
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
author Create New Query Add to Query	Prasad Phapale
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.351902964799816
normalized entropy Create New Query Add to Query	0.5270680923454016
precursor m/z Create New Query Add to Query	146.044637530792
mass accuracy Create New Query Add to Query	8.519567914545904 ppm
mass error Create New Query Add to Query	-0.0012442372079988218 Da