MassBank of North America

Spectrum PB004102 for Quercetin

Rating: ★★★★☆

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

SPLASH:
splash10-0udi-0910000000-350f78e2382f3fecc61a
Submitter:
IPB Halle 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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  Phenylpropanoids and polyketides
  - Class
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    Flavonoids
    - Subclass
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      Flavones

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; Flavonoids
InChI Create New Query Add to Query	InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChIKey Create New Query Add to Query	REFJWTPEDVJJIY-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C15H10O7
total exact mass Create New Query Add to Query	302.04265266
SMILES Create New Query Add to Query	O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3

External Identifier	Value
pubchem cid Create New Query Add to Query	5280343

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PB004102
date Create New Query Add to Query	2016.01.19 (Created 2009.04.29, modified 2013.06.04)
author Create New Query Add to Query	Schmidt J, Institute of Plant Biochemistry, Halle, Germany
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	302.04265
instrument Create New Query Add to Query	TSQ 7000
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	25 eV
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.6596917632535058
normalized entropy Create New Query Add to Query	0.5910676135460406
precursor type Create New Query Add to Query	[M-H]-
precursor m/z Create New Query Add to Query	301.03537666
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da