MassBank of North America

Spectrum RIKENPlaSMA007462 for Baicalein

Rating: ★★★★★

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

SPLASH:
splash10-014i-0190000000-13f90a65c96b9cd2bafa
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	Flavones
InChIKey Create New Query Add to Query	FXNFHKRTJBSTCS-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C15H10O5
total exact mass Create New Query Add to Query	270.05282342
SMILES Create New Query Add to Query	O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC=CC3
InChI Create New Query Add to Query	InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H

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	6.373367
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	1.290594971393506
normalized entropy Create New Query Add to Query	0.41160814931086087
precursor m/z Create New Query Add to Query	269.04554694783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.001754981555393284 ppm
mass error Create New Query Add to Query	-4.721699724541395E-7 Da