MassBank of North America

Spectrum KO001084 for 6-Hydroxyhexanoate

Rating: ★★★★☆

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

SPLASH:
splash10-0a4i-9000000000-3aa48f729f122be4de71
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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      Medium-chain hydroxy acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)
InChIKey Create New Query Add to Query	IWHLYPDWHHPVAA-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C6H12O3
total exact mass Create New Query Add to Query	132.078644244
SMILES Create New Query Add to Query	O=C(O)CCCCCO

External Identifier	Value
cas Create New Query Add to Query	1191-25-9
chebi Create New Query Add to Query	32383
kegg Create New Query Add to Query	C06103
pubchem sid Create New Query Add to Query	8367

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001084
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 H061
exact mass Create New Query Add to Query	132.07864
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	40 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.19007115126303847
normalized entropy Create New Query Add to Query	0.07018745486537774
precursor m/z Create New Query Add to Query	131
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	544.795755725288 ppm
mass error Create New Query Add to Query	-0.07136824400001274 Da