MassBank of North America

Spectrum PR010199 for Linoleic acid

Rating: ★★★☆☆

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

SPLASH:
splash10-00vi-9300000000-c92dac639ced59eb5dbe
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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  Lipids and lipid-like molecules
  - Class
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    Fatty Acyls
    - Subclass
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      Lineolic 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/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
InChIKey Create New Query Add to Query	OYHQOLUKZRVURQ-HZJYTTRNSA-N
molecular formula Create New Query Add to Query	C18H32O2
total exact mass Create New Query Add to Query	280.240230264
SMILES Create New Query Add to Query	O=C(O)CCCCCCCC=CCC=CCCCCC

External Identifier	Value
cas Create New Query Add to Query	60-33-3
chebi Create New Query Add to Query	30245
kegg Create New Query Add to Query	C01595
pubchem Create New Query Add to Query	4750

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PR010199
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	280.24023
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
retention index Create New Query Add to Query	2209.6
retention time Create New Query Add to Query	554.721 sec
derivatization formula Create New Query Add to Query	C21H38O2Si
derivatization mass Create New Query Add to Query	350.26411
derivatization type Create New Query Add to Query	1 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	3.893069586206077
normalized entropy Create New Query Add to Query	0.7434570293799516