MassBank of North America

Spectrum KZ000178 for 4-Hydroxybenzoic acid

Rating: ★★★★☆

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

SPLASH:
splash10-01b9-0490000000-89473836b0071542185e
Submitter:
Daisuke Shibata

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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      Benzoic 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/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
InChIKey Create New Query Add to Query	FJKROLUGYXJWQN-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H6O3
total exact mass Create New Query Add to Query	138.03169405199998
SMILES Create New Query Add to Query	O=C(O)C1=CC=C(O)C=C1

External Identifier	Value
cas Create New Query Add to Query	99-96-7
kegg Create New Query Add to Query	C00156

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KZ000178
date Create New Query Add to Query	2016.01.19 (Created 2009.03.11, modified 2011.05.06)
author Create New Query Add to Query	Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
license Create New Query Add to Query	CC BY-SA
comment Create New Query Add to Query	MassBase peak ID: MDGC1_01725_P000137
exact mass Create New Query Add to Query	138.03169
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
column Create New Query Add to Query	DB-17MS
retention index Create New Query Add to Query	1742.3
retention time Create New Query Add to Query	814.513 sec
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	2.8574388899186594
normalized entropy Create New Query Add to Query	0.6067354423425122