MassBank of North America

Spectrum KZ000059 for Mesaconic acid

Rating: ★★★★☆

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

SPLASH:
splash10-0002-1910000000-7b5cb889d8459c0edd01
Submitter:
Daisuke Shibata

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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        Branched fatty acids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
InChIKey Create New Query Add to Query	HNEGQIOMVPPMNR-NSCUHMNNSA-N
molecular formula Create New Query Add to Query	C5H6O4
total exact mass Create New Query Add to Query	130.026608672
SMILES Create New Query Add to Query	O=C(O)C=C(C(=O)O)C

External Identifier	Value
cas Create New Query Add to Query	498-24-8
kegg Create New Query Add to Query	C01732

Mass Spectral Metadata

Name	Value
exact mass Create New Query Add to Query	130.02661
accession Create New Query Add to Query	KZ000059
date Create New Query Add to Query	2016.01.19 (Created 2009.03.11, modified 2011.05.06)
author Create New Query Add to Query	Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
license Create New Query Add to Query	CC BY-SA
comment Create New Query Add to Query	MassBase peak ID: MDGC1_01593_P000092
instrument Create New Query Add to Query	Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
instrument type Create New Query Add to Query	GC-EI-TOF
ms level Create New Query Add to Query	MS1
column Create New Query Add to Query	DB-17MS
retention index Create New Query Add to Query	1465.4
retention time Create New Query Add to Query	674.862 sec
derivatization type Create New Query Add to Query	2 TMS
whole Create New Query Add to Query	ChromaTOF ver. 2.32 (Leco)
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.0374888619324047
normalized entropy Create New Query Add to Query	0.6526675419204193