MassBank of North America

Spectrum MoNA024326 for ASPARTATE

Rating: ★★★★☆

SPLASH:
splash10-000i-9000000000-933cd2a8fe807f455ba3
Submitter:
Ethan Stanciffe

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
InChI Create New Query Add to Query	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKey Create New Query Add to Query	CKLJMWTZIZZHCS-REOHCLBHSA-N
molecular formula Create New Query Add to Query	C4H7NO4
total exact mass Create New Query Add to Query	133.037507704
SMILES Create New Query Add to Query	O=C(O)CC(N)C(=O)O

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument Create New Query Add to Query	Thermo Scientific Orbitrap ID-X
instrument type Create New Query Add to Query	LC-ESI-Orbitrap
column Create New Query Add to Query	Flow Injection
ionization Create New Query Add to Query	ESI
collision energy Create New Query Add to Query	HCD (NCE 40%)
formula Create New Query Add to Query	C4H7NO4
molecular weight Create New Query Add to Query	133.0
exact mass Create New Query Add to Query	133.03751
origin Create New Query Add to Query	IROA_DB_for_mona_filtered_exported_addedInfo.msp
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.044458568544606
normalized entropy Create New Query Add to Query	0.5580521814623934
precursor m/z Create New Query Add to Query	132.03021
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.16438662034415696 ppm
mass error Create New Query Add to Query	-2.1704000005229318E-5 Da