MassBank of North America

Spectrum EMBL-MCF_spec46388 for N-ACETYL-L-ASPARTIC ACID

Rating: ★★★★★

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

SPLASH:
splash10-000i-9600000000-bfdd8519d35e9949a76c
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic acids and derivatives
  - Class
    Create New Query
    Add to Query
    Carboxylic acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      Amino acids, peptides, and analogues
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Amino acids and derivatives
        Intermediate Parent 2
        Create New Query
        Add to Query
        Alpha amino acids and derivatives

Compound Metadata

Name	Value
pubchem Create New Query Add to Query	65065
monoisotopic mass Create New Query Add to Query	175.04807239
InChI Create New Query Add to Query	InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
InChIKey Create New Query Add to Query	OTCCIMWXFLJLIA-BYPYZUCNSA-N
molecular formula Create New Query Add to Query	C6H9NO5
total exact mass Create New Query Add to Query	175.048072388
SMILES Create New Query Add to Query	O=C(O)CC(N=C(O)C)C(=O)O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_2_H.mzML
standard Create New Query Add to Query	412: N-ACETYL-L-ASPARTIC ACID
retention time Create New Query Add to Query	8.0209492
curatr spec id Create New Query Add to Query	spec46388
scan number Create New Query Add to Query	3500
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
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	2.159438475203928
normalized entropy Create New Query Add to Query	0.6708672818381702
precursor m/z Create New Query Add to Query	174.039779596538
mass accuracy Create New Query Add to Query	5.84229343638617 ppm
mass error Create New Query Add to Query	-0.0010167914620069496 Da