MassBank of North America

Spectrum RIKENPlaSMA002047 for Myricetin

Rating: ★★★★★

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

SPLASH:
splash10-0uxr-2920000000-a5c7e9cdcf7bc57d980a
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
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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	Flavonols
InChIKey Create New Query Add to Query	IKMDFBPHZNJCSN-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C15H10O8
total exact mass Create New Query Add to Query	318.03756727999996
SMILES Create New Query Add to Query	O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3
InChI Create New Query Add to Query	InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H

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	50 eV
retention time Create New Query Add to Query	4.672667
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	positive
spectral entropy Create New Query Add to Query	3.7358509574692875
normalized entropy Create New Query Add to Query	0.9322536422068347
precursor m/z Create New Query Add to Query	319.0448437
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.173926373225391 ppm
mass error Create New Query Add to Query	-6.935799999610026E-4 Da