MassBank of North America

Spectrum PT207870 for N-Acetylglycine

Rating: ★★★★☆

Originally submitted to the RIKEN MS^n Spectral Database for Phytochemicals as ReSpect

SPLASH:
splash10-00di-9300000000-fa29c9711fbb33529360
Submitter:
ReSpect Consortium

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
        Intermediate Parent 3
        Create New Query
        Add to Query
        N-acyl-alpha amino acids and derivatives

Compound Metadata

Name	Value
exact mass Create New Query Add to Query	117.1
molecular formula Create New Query Add to Query	C4H7NO3
total exact mass Create New Query Add to Query	117.04259308399999
SMILES Create New Query Add to Query	O=C(O)CNC(=O)C
InChI Create New Query Add to Query	InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
InChIKey Create New Query Add to Query	OKJIRPAQVSHGFK-UHFFFAOYSA-N

External Identifier	Value
cas number Create New Query Add to Query	543-24-8

Mass Spectral Metadata

Name	Value
sampling cone Create New Query Add to Query	35.0 V
accession Create New Query Add to Query	PT207870
author Create New Query Add to Query	Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
copyright Create New Query Add to Query	Copyright(C) 2009 Plant Science Center, RIKEN
instrument Create New Query Add to Query	Q-Tof Premier, Waters
instrument type Create New Query Add to Query	LC-Q-TOF/MS
ionization Create New Query Add to Query	ESI
source temperature Create New Query Add to Query	120 C
precursor selection Create New Query Add to Query	Q
fragmentation equipment Create New Query Add to Query	Q
fragmentation method Create New Query Add to Query	LOW-ENERGY CID
collision energy Create New Query Add to Query	Ramp 5-45 V
spectrum analyzer type Create New Query Add to Query	TOF
data format Create New Query Add to Query	Continuum
solvent Create New Query Add to Query	CH3CN/H2O
capillary voltage Create New Query Add to Query	3.0 kV
ion type Create New Query Add to Query	[M-H]-
ms level Create New Query Add to Query	MS2
ionization mode Create New Query Add to Query	negative
precursor type Create New Query Add to Query	[M-H]-
spectral entropy Create New Query Add to Query	0.8360584714888981
normalized entropy Create New Query Add to Query	0.7610132165028703
precursor m/z Create New Query Add to Query	116.03479
mass accuracy Create New Query Add to Query	4.542465238087661 ppm
mass error Create New Query Add to Query	-5.270839999838017E-4 Da