MassBank of North America

Spectrum MetaboBASE0989 for Oleic acid

Rating: ★★★★☆

Originally submitted to the Bruker Sumner MetaboBASE Plant Library as MetaboBASE

SPLASH:
splash10-001i-0090000000-92096c6b229762c5295f
Submitter:
Aiko Barsch

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
      Fatty acids and conjugates

Compound Metadata

Name	Value
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 number Create New Query Add to Query	112-80-1

Mass Spectral Metadata

Name	Value
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	negative
ms level Create New Query Add to Query	MS2
isolation width Create New Query Add to Query	5
collision gas Create New Query Add to Query	Nitrogen
collision energy Create New Query Add to Query	10
peak width Create New Query Add to Query	0.011
date Create New Query Add to Query	2014-10-08 13:41:57+02:00
column Create New Query Add to Query	Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
retention time Create New Query Add to Query	1905
raw data file Create New Query Add to Query	C:\Data\Confirmed standards 6_Oct_2014\Oleic acid vial 391 MSMS_1-C,5_01_970.d
spectral entropy Create New Query Add to Query	0.3742018129944503
normalized entropy Create New Query Add to Query	0.5398590998987528
precursor m/z Create New Query Add to Query	281.2486
precursor type Create New Query Add to Query	[M-H]-
license Create New Query Add to Query	License CC-BY-NC-SA 4.0 International
author Create New Query Add to Query	Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
instrument type Create New Query Add to Query	LC-ESI-TOF
instrument Create New Query Add to Query	impact HD
mass accuracy Create New Query Add to Query	0.015388521004613367 ppm
mass error Create New Query Add to Query	-4.327999988618103E-6 Da