MassBank of North America

Spectrum MT000094 for 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid

Rating: ★★★★☆

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

SPLASH:
splash10-0002-0900000000-0bcba580e8c7fc7ff28d
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
      - Intermediate Parent 1
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        Heterocyclic fatty acids

Compound Metadata

Name	Value
molecular formula Create New Query Add to Query	C12H16O5
total exact mass Create New Query Add to Query	240.09977361199998
SMILES Create New Query Add to Query	O=C(O)C1=C(OC(=C1C)CCC)CCC(=O)O
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKey Create New Query Add to Query	WMCQWXZMVIETAO-UHFFFAOYSA-N

External Identifier	Value
cas Create New Query Add to Query	86879-39-2

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	MT000094
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	240.09977
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	0.8241350043389679
normalized entropy Create New Query Add to Query	0.2798954266568898
precursor m/z Create New Query Add to Query	239.1
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	31.377616060251032 ppm
mass error Create New Query Add to Query	0.007502388000006022 Da