MassBank of North America

Spectrum KO000833 for Glycolate

Rating: ★★★★☆

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

SPLASH:
splash10-004i-9000000000-c968a24f0640b154325b
Submitter:
Yuji Kakazu

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
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 sid Create New Query Add to Query	3460

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO000833
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID G012
exact mass Create New Query Add to Query	76.01604
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	20 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.7430562390184146
normalized entropy Create New Query Add to Query	0.4147075831213807
precursor m/z Create New Query Add to Query	75
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	116.90650666650981 ppm
mass error Create New Query Add to Query	-0.008767987999988236 Da