MassBank of North America

Spectrum KO001552 for Orcinol

Rating: ★★★★☆

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

SPLASH:
splash10-0006-9000000000-60831ed807e2d8c8f419
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
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    Phenols
    - Subclass
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      Benzenediols

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
InChIKey Create New Query Add to Query	OIPPWFOQEKKFEE-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H8O2
total exact mass Create New Query Add to Query	124.052429496
SMILES Create New Query Add to Query	OC=1C=C(O)C=C(C1)C

External Identifier	Value
cas Create New Query Add to Query	504-15-4
chebi Create New Query Add to Query	16536
kegg Create New Query Add to Query	C00727
pubchem sid Create New Query Add to Query	3992

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001552
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 O013
exact mass Create New Query Add to Query	124.05243
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	50 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.4484620863333738
normalized entropy Create New Query Add to Query	0.27864516106441384
precursor m/z Create New Query Add to Query	123
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	367.1015934959148 ppm
mass error Create New Query Add to Query	-0.04515349599999752 Da