MassBank of North America

Spectrum TY000166 for Quercetin

Rating: ★★★★☆

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

SPLASH:
splash10-0ufr-0910000000-0730bca525c17aac75c5
Submitter:
Ken Tanaka

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
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      Flavones

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; Flavonoid
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
cas Create New Query Add to Query	117-39-5

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	TY000166
date Create New Query Add to Query	2016.01.19 (Created 2010.10.14, modified 2011.05.06)
author Create New Query Add to Query	Toshimitsu HAYASHI, Ken TANAKA
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	LCMS-IT-TOF
instrument type Create New Query Add to Query	LC-ESI-ITTOF
ms level Create New Query Add to Query	MS2
cdl temperature Create New Query Add to Query	200 C
interface voltage Create New Query Add to Query	-3.50 kV
scanning Create New Query Add to Query	0.1 sec/scan (m/z = 200-2000)
column Create New Query Add to Query	Waters Atlantis T3 (2.1 x 150 mm, 5 um)
column temperature Create New Query Add to Query	40 C
flow gradient Create New Query Add to Query	10 % B to 100 % B/40 min
flow rate Create New Query Add to Query	0.2 ml/min
retention time Create New Query Add to Query	14.522017 min
SOLVENT A Create New Query Add to Query	5 mM ammonium acetate
SOLVENT B Create New Query Add to Query	CH3CN
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.2491476324567676
normalized entropy Create New Query Add to Query	0.5841717942080453
precursor m/z Create New Query Add to Query	301.0352
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.586841671745916 ppm
mass error Create New Query Add to Query	-1.7666000002236615E-4 Da