MassBank of North America

Spectrum VF-NPL-LTQ000125 for arachidic acid

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0f96-0090000000-4b8b788148f2b5eb89ed
Submitter:
Arpana Vaniya

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/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)
molecular formula Create New Query Add to Query	C20H40O2
total exact mass Create New Query Add to Query	312.30283052
SMILES Create New Query Add to Query	O=C(O)CCCCCCCCCCCCCCCCCCC
InChIKey Create New Query Add to Query	VKOBVWXKNCXXDE-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
spectral entropy Create New Query Add to Query	1.3544587898252525
normalized entropy Create New Query Add to Query	0.9770354895846793
precursor m/z Create New Query Add to Query	335.7914402173913
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	120_30_iTree_POS_08252014_24.raw
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	72949.7025937668 ppm
mass error Create New Query Add to Query	24.495885697391316 Da