MassBank of North America

Spectrum FiehnHILIC002801 for Linoleic acid

Rating: ★★★★☆

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-004i-0090000000-3834ba779dc4f0997eb3
Submitter:
Megan Showalter

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
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
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-

Mass Spectral Metadata

Name	Value
isotope Create New Query Add to Query	M + 0
collision energy spread Create New Query Add to Query	15 eV
ionization mode Create New Query Add to Query	negative
retention time Create New Query Add to Query	0.9696
scan number Create New Query Add to Query	74
collision energy Create New Query Add to Query	35 eV
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	SCIEX TripleTOF 6600
author Create New Query Add to Query	Michael Sa and Megan Showalter
ms level Create New Query Add to Query	MS2
column Create New Query Add to Query	Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
spectral entropy Create New Query Add to Query	0.0
normalized entropy Create New Query Add to Query	NaN
precursor m/z Create New Query Add to Query	279.2348
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	6.609978412458034 ppm
mass error Create New Query Add to Query	0.0018457360000070366 Da