MassBank of North America

Spectrum RIKENPlaSMA003151 for Myricetin-3-O-xyloside

Rating: ★★★★★

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

SPLASH:
splash10-014i-0019100000-23274e9fb915df3fc2ab
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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      Flavonoid glycosides
      - Intermediate Parent 1
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        Flavonoid O-glycosides

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Flavonoid-3-O-glycosides
InChIKey Create New Query Add to Query	SBEOEJNITMVWLK-CFSKSFDZSA-N
molecular formula Create New Query Add to Query	C20H18O12
total exact mass Create New Query Add to Query	450.07982601599997
SMILES Create New Query Add to Query	O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4
InChI Create New Query Add to Query	InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2/t11-,15+,17-,20+/m1/s1

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	10 eV
retention time Create New Query Add to Query	3.8971
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	1.951742633019951
normalized entropy Create New Query Add to Query	0.5921842349515691
precursor m/z Create New Query Add to Query	451.0871025
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.5374325626073673 ppm
mass error Create New Query Add to Query	-6.935159999557072E-4 Da