MassBank of North America

Spectrum KO001077 for Homogentisate

Rating: ★★★★☆

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

SPLASH:
splash10-00di-0900000000-12e330dc18f0b128b961
Submitter:
Yuji Kakazu

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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Phenylacetic acids

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKey Create New Query Add to Query	IGMNYECMUMZDDF-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C8H8O4
total exact mass Create New Query Add to Query	168.042258736
SMILES Create New Query Add to Query	O=C(O)CC1=CC(O)=CC=C1O

External Identifier	Value
cas Create New Query Add to Query	451-13-8
chebi Create New Query Add to Query	5755
kegg Create New Query Add to Query	C00544
pubchem sid Create New Query Add to Query	3825

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001077
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID H060
exact mass Create New Query Add to Query	168.04226
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	20 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.6655207418073518
normalized entropy Create New Query Add to Query	0.25218123696629824
precursor m/z Create New Query Add to Query	167
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	209.47746107795012 ppm
mass error Create New Query Add to Query	-0.03498273600001767 Da