MassBank of North America

Spectrum PR010190 for Mesaconic acid

Rating: ★★★☆☆

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

SPLASH:
splash10-00di-9500000000-b21cd4d2b489173d2933
Submitter:
RIKEN Plant Science Center Team

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
pubchem Create New Query Add to Query	4868

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PR010190
date Create New Query Add to Query	2016.01.19 (Created 2006.12.21, modified 2011.05.06)
author Create New Query Add to Query	Kusano M, Fukushima A, Plant Science Center, RIKEN.
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	130.02661
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
retention index Create New Query Add to Query	1389.3
retention time Create New Query Add to Query	373.617 sec
derivatization formula Create New Query Add to Query	C11H22O4Si2
derivatization mass Create New Query Add to Query	274.10566
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	2.9933830304716698
normalized entropy Create New Query Add to Query	0.6458593454058844