MassBank of North America

Spectrum PR010209 for Oleic acid

Rating: ★★★☆☆

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

SPLASH:
splash10-00vi-9500000000-cdb5366d3ece43c3e166
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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      Fatty acids and conjugates

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
InChIKey Create New Query Add to Query	ZQPPMHVWECSIRJ-KTKRTIGZSA-N
molecular formula Create New Query Add to Query	C18H34O2
total exact mass Create New Query Add to Query	282.255880328
SMILES Create New Query Add to Query	O=C(O)CCCCCCCC=CCCCCCCCC

External Identifier	Value
cas Create New Query Add to Query	112-80-1
chebi Create New Query Add to Query	16196
kegg Create New Query Add to Query	C00712
pubchem Create New Query Add to Query	3978

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PR010209
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	282.25588
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	2217.4
retention time Create New Query Add to Query	555.547 sec
derivatization formula Create New Query Add to Query	C21H42O2Si
derivatization mass Create New Query Add to Query	354.29541
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	3.888074824028737
normalized entropy Create New Query Add to Query	0.7440228290412