MassBank of North America

Spectrum MetaboBASE0980 for Arachidonic acid

Rating: ★★★★☆

Originally submitted to the Bruker Sumner MetaboBASE Plant Library as MetaboBASE

SPLASH:
splash10-0udi-0009000000-510ea33e558fa238a1d2
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
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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
InChI Create New Query Add to Query	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
InChIKey Create New Query Add to Query	YZXBAPSDXZZRGB-DOFZRALJSA-N
molecular formula Create New Query Add to Query	C20H32O2
total exact mass Create New Query Add to Query	304.240230264
SMILES Create New Query Add to Query	O=C(O)CCCC=CCC=CCC=CCC=CCCCCC

External Identifier	Value
cas number Create New Query Add to Query	506-32-1

Mass Spectral Metadata

Name	Value
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
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	20
peak width Create New Query Add to Query	0.017
date Create New Query Add to Query	2014-10-08 14:22:49+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	1782.6
raw data file Create New Query Add to Query	C:\Data\Confirmed standards 6_Oct_2014\Arachidonic acid vial 392 MSMS_1-C,6_01_971.d
spectral entropy Create New Query Add to Query	0.7476216402548851
normalized entropy Create New Query Add to Query	0.5392950164284976
precursor m/z Create New Query Add to Query	303.2335
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	1.79972199638992 ppm
mass error Create New Query Add to Query	5.457359999923028E-4 Da