MassBank of North America

Spectrum PR100778 for N-Acetylglycine

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-00di-9300000000-fa29c9711fbb33529360
Submitter:
RIKEN Plant Science Center Team

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
compound class Create New Query Add to Query	Amino acids
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
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)CN=C(O)C

External Identifier	Value
cas Create New Query Add to Query	543-24-8
chemspider Create New Query Add to Query	10507
pubchem cid Create New Query Add to Query	10972

Mass Spectral Metadata

Name	Value
precursor type Create New Query Add to Query	[M-H]-
accession Create New Query Add to Query	PR100778
date Create New Query Add to Query	2016.01.19 (Created 2010.06.21, modified 2011.05.06)
author Create New Query Add to Query	Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
ionization mode Create New Query Add to Query	negative
license Create New Query Add to Query	CC BY-SA
comment Create New Query Add to Query	Acquisition and generation of the data is financially supported in part by CREST/JST.
exact mass Create New Query Add to Query	117.04259
instrument Create New Query Add to Query	UPLC Q-Tof Premier, Waters
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	Ramp 5-60 V
data format Create New Query Add to Query	Continuum
desolvation gas flow Create New Query Add to Query	600.0 L/Hr
desolvation temperature Create New Query Add to Query	400 C
fragmentation method Create New Query Add to Query	LOW-ENERGY CID
ionization Create New Query Add to Query	ESI
source temperature Create New Query Add to Query	120 C
capillary voltage Create New Query Add to Query	3.0 kV
sampling cone Create New Query Add to Query	23.0 V
SOLVENT Create New Query Add to Query	CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
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