MassBank of North America

Spectrum MT000114 for Linoleic acid

Rating: ★★★★☆

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

SPLASH:
splash10-03di-0090000000-82b408190d4a59b1e1cb
Submitter:
Anne Evans

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	Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acids
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
hmdb Create New Query Add to Query	HMDB00673
kegg Create New Query Add to Query	C01595
lipidmaps Create New Query Add to Query	LMFA01030120

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	MT000114
date Create New Query Add to Query	2016.01.19 (Created 2009.08.07, modified 2012.10.30)
author Create New Query Add to Query	Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
license Create New Query Add to Query	CC BY-NC-ND
copyright Create New Query Add to Query	Copyright (C) 2003-2009 Metabolon, Inc.
exact mass Create New Query Add to Query	280.24023
instrument Create New Query Add to Query	LTQ XL, Thermo Finnigan
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	40
ionization Create New Query Add to Query	ESI
whole Create New Query Add to Query	MLIMS VERSION 5
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.7397910663118425
normalized entropy Create New Query Add to Query	0.43220846275772357
precursor m/z Create New Query Add to Query	279.3
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	240.0491800931307 ppm
mass error Create New Query Add to Query	0.0670457360000114 Da