MassBank of North America

Spectrum MT000097 for 10c-Undecenoic acid

Rating: ★★★★☆

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

SPLASH:
splash10-001i-0900000000-b90f772663028aa6c273
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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      Fatty acids and conjugates

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/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)
InChIKey Create New Query Add to Query	FRPZMMHWLSIFAZ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C11H20O2
total exact mass Create New Query Add to Query	184.14632988
SMILES Create New Query Add to Query	O=C(O)CCCCCCCCC=C

External Identifier	Value
cas Create New Query Add to Query	1333-28-4
lipidmaps Create New Query Add to Query	LMFA01030036

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	MT000097
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	184.14633
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	0.6517220520697216
normalized entropy Create New Query Add to Query	0.3349188822444423
precursor m/z Create New Query Add to Query	183.3
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	878.0475722859003 ppm
mass error Create New Query Add to Query	0.16094612000000552 Da