MassBank of North America

Spectrum PR010238 for Succinic acid

Rating: ★★★☆☆

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

SPLASH:
splash10-006t-9800000000-df5ff4e8457d2d4ef919
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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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Dicarboxylic acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
InChIKey Create New Query Add to Query	KDYFGRWQOYBRFD-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H6O4
total exact mass Create New Query Add to Query	118.026608672
SMILES Create New Query Add to Query	O=C(O)CCC(=O)O

External Identifier	Value
cas Create New Query Add to Query	110-15-6
chebi Create New Query Add to Query	15741
kegg Create New Query Add to Query	C00042
pubchem Create New Query Add to Query	3344

Mass Spectral Metadata

Name	Value
license Create New Query Add to Query	CC BY-SA
accession Create New Query Add to Query	PR010238
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.
exact mass Create New Query Add to Query	118.02661
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	1303.7
retention time Create New Query Add to Query	348.339 sec
derivatization formula Create New Query Add to Query	C10H22O4Si2
derivatization mass Create New Query Add to Query	262.10566
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	2.5943700776768512
normalized entropy Create New Query Add to Query	0.5903743532720962