MassBank of North America

Spectrum PR010082 for 2,3-Pyridinedicarboxylic acid

Rating: ★★★☆☆

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

SPLASH:
splash10-006t-7910000000-0bb1a7ce8a5907feae21
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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  Organoheterocyclic compounds
  - Class
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    Pyridines and derivatives
    - Subclass
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      Pyridinecarboxylic 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/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKey Create New Query Add to Query	GJAWHXHKYYXBSV-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H5NO4
total exact mass Create New Query Add to Query	167.02185763999998
SMILES Create New Query Add to Query	O=C(O)C1=NC=CC=C1C(=O)O

External Identifier	Value
cas Create New Query Add to Query	89-00-9
chebi Create New Query Add to Query	16675
kegg Create New Query Add to Query	C03722
pubchem Create New Query Add to Query	6487

Mass Spectral Metadata

Name	Value
retention index Create New Query Add to Query	1721.2
accession Create New Query Add to Query	PR010082
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	167.02186
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 time Create New Query Add to Query	422.998 sec
derivatization formula Create New Query Add to Query	C13H21NO4Si2
derivatization mass Create New Query Add to Query	311.10091
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	3.1765523662531274
normalized entropy Create New Query Add to Query	0.6409732077677979