MassBank of North America

Spectrum EMBL-MCF_spec159266 for L-GLUTAMIC ACID

Rating: ★★★★★

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

SPLASH:
splash10-0002-0900000000-535f79bf27a44454d493
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
ms level Create New Query Add to Query	MS2
dataset Create New Query Add to Query	IROA_retest_neg_Mix_3.mzML
standard Create New Query Add to Query	255: L-GLUTAMIC ACID
retention time Create New Query Add to Query	5.3076383
curatr spec id Create New Query Add to Query	spec159266
scan number Create New Query Add to Query	2125
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
method id Create New Query Add to Query	HILIC_BA2
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	35.0
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
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	0.7378151741984559
normalized entropy Create New Query Add to Query	0.30769282652507896
precursor m/z Create New Query Add to Query	146.04473496452
mass accuracy Create New Query Add to Query	7.852412346642414 ppm
mass error Create New Query Add to Query	-0.0011468034799975158 Da