MassBank of North America

Spectrum PR010144 for D-(+)-Malic acid

Rating: ★★★☆☆

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

SPLASH:
splash10-00di-9610000000-883e07f52319a029b9f9
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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    Hydroxy acids and derivatives
    - Subclass
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      Beta hydroxy 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/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
InChIKey Create New Query Add to Query	BJEPYKJPYRNKOW-UWTATZPHSA-N
molecular formula Create New Query Add to Query	C4H6O5
total exact mass Create New Query Add to Query	134.02152329199998
SMILES Create New Query Add to Query	O=C(O)CC(O)C(=O)O

External Identifier	Value
cas Create New Query Add to Query	636-61-3
chebi Create New Query Add to Query	30796
kegg Create New Query Add to Query	C00497
pubchem Create New Query Add to Query	3780

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PR010144
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	134.02152
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	1478
retention time Create New Query Add to Query	359.242 sec
derivatization formula Create New Query Add to Query	C13H30O5Si3
derivatization mass Create New Query Add to Query	350.1401
derivatization type Create New Query Add to Query	3 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	2.7831391031192494
normalized entropy Create New Query Add to Query	0.5967997108900095