MassBank of North America

Spectrum KO001295 for (9Z, 12Z)-Octadecadienoate

Rating: ★★★★☆

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

SPLASH:
splash10-004i-0090000000-815c1682b2c59ba96f10
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Lipids and lipid-like molecules
  - Class
    Create New Query
    Add to Query
    Fatty Acyls
    - Subclass
      Create New Query
      Add to Query
      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 sid Create New Query Add to Query	4750

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001295
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 L030
exact mass Create New Query Add to Query	280.24023
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	10 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.5476305244199321
normalized entropy Create New Query Add to Query	0.1975159604550146
precursor m/z Create New Query Add to Query	279
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	834.9615197132615 ppm
mass error Create New Query Add to Query	-0.23295426399999997 Da