MassBank of North America

Spectrum EQ331605 for Linoleic acid

Rating: ★★★★★

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

SPLASH:
splash10-0159-9200000000-d23bb8f6f68d036e6746
Submitter:
Eawag 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
- 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
      Lineolic acids and derivatives

Compound Metadata

Name	Value
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-
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

External Identifier	Value
cas Create New Query Add to Query	60-33-3
kegg Create New Query Add to Query	C01595
lipidmaps Create New Query Add to Query	LMFA01030120
pubchem cid Create New Query Add to Query	5280450
chemspider Create New Query Add to Query	4444105

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	EQ331605
date Create New Query Add to Query	2015.08.25
author Create New Query Add to Query	Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
license Create New Query Add to Query	CC BY
copyright Create New Query Add to Query	Copyright (C) 2015 Eawag, Duebendorf, Switzerland
exact mass Create New Query Add to Query	280.24023
instrument Create New Query Add to Query	Q Exactive Orbitrap Thermo Scientific
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
fragmentation mode Create New Query Add to Query	HCD
collision energy Create New Query Add to Query	75 (nominal)
resolution Create New Query Add to Query	35000
column Create New Query Add to Query	XBridge C18 3.5um, 2.1x50mm, Waters
flow gradient Create New Query Add to Query	90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
flow rate Create New Query Add to Query	200 ul/min
retention time Create New Query Add to Query	19.4 min
SOLVENT A Create New Query Add to Query	water with 0.1% formic acid
SOLVENT B Create New Query Add to Query	methanol with 0.1% formic acid
deprofile Create New Query Add to Query	vendor picking in Proteowizard
recalibrate Create New Query Add to Query	loess on assigned fragments and MS1
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 1.9.6
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.029826765172019
normalized entropy Create New Query Add to Query	0.7785114761447023
precursor m/z Create New Query Add to Query	281.2475
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.4898496875109557 ppm
mass error Create New Query Add to Query	-7.002639999882376E-4 Da