MassBank of North America

Spectrum RIKENPlaSMA003188 for Flavone

Rating: ★★★★★

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

SPLASH:
splash10-0fb9-5900000000-71142c3e941bcd03614e
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	Flavones
InChIKey Create New Query Add to Query	VHBFFQKBGNRLFZ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C15H10O2
total exact mass Create New Query Add to Query	222.06807956
SMILES Create New Query Add to Query	O=C1C=C(OC=2C=CC=CC12)C=3C=CC=CC3
InChI Create New Query Add to Query	InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H

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	7.751167
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	2.8703832600886043
normalized entropy Create New Query Add to Query	0.8139789565053167
precursor m/z Create New Query Add to Query	223.075356
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.109083909752812 ppm
mass error Create New Query Add to Query	-6.935600000019804E-4 Da