MassBank of North America

Spectrum KO001992 for Pentanoate

Rating: ★★★★☆

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

SPLASH:
splash10-0udi-0900000000-95b1b8722cad92c490e7
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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  Lipids and lipid-like molecules
  - Class
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    Fatty Acyls
    - Subclass
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      Fatty acids and conjugates

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
InChIKey Create New Query Add to Query	NQPDZGIKBAWPEJ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C5H10O2
total exact mass Create New Query Add to Query	102.06807956
SMILES Create New Query Add to Query	O=C(O)CCCC

External Identifier	Value
cas Create New Query Add to Query	109-52-4
chebi Create New Query Add to Query	17418
kegg Create New Query Add to Query	C00803
pubchem sid Create New Query Add to Query	4061

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001992
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 V002
exact mass Create New Query Add to Query	102.06808
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	0.057829079899197375
normalized entropy Create New Query Add to Query	0.052638296963987
precursor m/z Create New Query Add to Query	101
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	602.0154455445202 ppm
mass error Create New Query Add to Query	-0.06080355999999654 Da