MassBank of North America

Spectrum PR100632 for gamma-Linolenic acid

Rating: ★★★★☆

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

SPLASH:
splash10-004i-0090000000-dcae4273443fd52bbb03
Submitter:
RIKEN Plant Science Center Team

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
compound class Create New Query Add to Query	Fatty acids
InChI Create New Query Add to Query	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-
InChIKey Create New Query Add to Query	VZCCETWTMQHEPK-QNEBEIHSSA-N
molecular formula Create New Query Add to Query	C18H30O2
total exact mass Create New Query Add to Query	278.2245802
SMILES Create New Query Add to Query	O=C(O)CCCCC=CCC=CCC=CCCCCC

External Identifier	Value
cas Create New Query Add to Query	506-26-3
chemspider Create New Query Add to Query	4444436
kegg Create New Query Add to Query	C06426
knapsack Create New Query Add to Query	C00001226
lipidbank Create New Query Add to Query	DFA0180
lipidmaps Create New Query Add to Query	LMFA01030141
pubchem cid Create New Query Add to Query	5280933

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PR100632
date Create New Query Add to Query	2016.01.19 (Created 2010.06.21, modified 2012.10.22)
author Create New Query Add to Query	Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
license Create New Query Add to Query	CC BY-SA
comment Create New Query Add to Query	Acquisition and generation of the data is financially supported in part by CREST/JST.
exact mass Create New Query Add to Query	278.22458
instrument Create New Query Add to Query	UPLC Q-Tof Premier, Waters
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	Ramp 5-60 V
data format Create New Query Add to Query	Continuum
desolvation gas flow Create New Query Add to Query	600.0 L/Hr
desolvation temperature Create New Query Add to Query	400 C
fragmentation method Create New Query Add to Query	LOW-ENERGY CID
ionization Create New Query Add to Query	ESI
source temperature Create New Query Add to Query	120 C
capillary voltage Create New Query Add to Query	3.0 kV
sampling cone Create New Query Add to Query	23.0 V
SOLVENT Create New Query Add to Query	CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.3182159949554875
normalized entropy Create New Query Add to Query	0.2896526811485725
precursor m/z Create New Query Add to Query	277.21677
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	1.9270118470976632 ppm
mass error Create New Query Add to Query	-5.34200000004148E-4 Da