MassBank of North America

Spectrum PR010159 for Glycolic acid

Rating: ★★★☆☆

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

SPLASH:
splash10-00dj-9600000000-8bafc88c7bf4e90fb5e8
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
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Organic compounds
- Superclass
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  Organic acids and derivatives
  - Class
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    Hydroxy acids and derivatives
    - Subclass
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      Alpha hydroxy acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
InChIKey Create New Query Add to Query	AEMRFAOFKBGASW-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C2H4O3
total exact mass Create New Query Add to Query	76.01604398799999
SMILES Create New Query Add to Query	O=C(O)CO

External Identifier	Value
cas Create New Query Add to Query	79-14-1
chebi Create New Query Add to Query	29805
kegg Create New Query Add to Query	C00160
pubchem Create New Query Add to Query	3460

Mass Spectral Metadata

Name	Value
retention index Create New Query Add to Query	1068
retention time Create New Query Add to Query	266.632 sec
accession Create New Query Add to Query	PR010159
date Create New Query Add to Query	2016.01.19 (Created 2006.12.21, modified 2011.05.06)
author Create New Query Add to Query	Kusano M, Fukushima A, Plant Science Center, RIKEN.
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	76.01604
instrument Create New Query Add to Query	Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
instrument type Create New Query Add to Query	GC-EI-TOF
ms level Create New Query Add to Query	MS1
derivatization formula Create New Query Add to Query	C8H20O3Si2
derivatization mass Create New Query Add to Query	220.0951
derivatization type Create New Query Add to Query	2 TMS
whole Create New Query Add to Query	ChromaTOF ver. 2.32 (Leco)
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	2.587813496909361
normalized entropy Create New Query Add to Query	0.607086051863115