MassBank of North America

Spectrum RIKENPlaSMA006522 for Quercetin

Rating: ★★★★★

Originally submitted to the RIKEN Plant Specialized Metabolome Annotation (PlaSMA) Authentic Standard Library as RIKEN PlaSMA Authentic Standard Library

SPLASH:
splash10-0zmi-1910000000-9690ddacae6252857a4b
Submitter:
Ryo Nakabayashi

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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Phenylpropanoids and polyketides
  - Class
    Create New Query
    Add to Query
    Flavonoids
    - Subclass
      Create New Query
      Add to Query
      Flavones

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Flavonols
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
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

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
collision energy Create New Query Add to Query	30 eV
retention time Create New Query Add to Query	5.374467
instrument Create New Query Add to Query	Waters Xevo G2 Q-Tof
column Create New Query Add to Query	Waters Acquity UPLC BEH C18 (1.7um x 2.1mm x 150 mm)
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	3.5596851803698595
normalized entropy Create New Query Add to Query	0.7680460258647358
precursor m/z Create New Query Add to Query	301.03537624783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0013691745695736748 ppm
mass error Create New Query Add to Query	-4.1216998170057195E-7 Da