MassBank of North America

Spectrum MT000140 for Octanoic acid

Rating: ★★★★☆

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

SPLASH:
splash10-0006-0900000000-ca22ecd0b25fa371fc73
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; Straight chain fatty acids
InChI Create New Query Add to Query	InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKey Create New Query Add to Query	WWZKQHOCKIZLMA-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C8H16O2
total exact mass Create New Query Add to Query	144.115029752
SMILES Create New Query Add to Query	O=C(O)CCCCCCC

External Identifier	Value
cas Create New Query Add to Query	124-07-2
hmdb Create New Query Add to Query	HMDB00482
kegg Create New Query Add to Query	C06423
lipidmaps Create New Query Add to Query	LMFA01010008

Mass Spectral Metadata

Name	Value
ionization Create New Query Add to Query	ESI
accession Create New Query Add to Query	MT000140
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	144.11503
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
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	0.34749909306705706
normalized entropy Create New Query Add to Query	0.31630730572688537
precursor m/z Create New Query Add to Query	143.2
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	644.1777094970729 ppm
mass error Create New Query Add to Query	0.09224624799998082 Da