MassBank of North America

Spectrum RIKENPlaSMA005943 for isosakuranetin

Rating: ★★★★★

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

SPLASH:
splash10-06ri-0910000000-0d2ec7d1056574bd0363
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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      O-methylated flavonoids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	4'-O-methylated flavonoids
molecular formula Create New Query Add to Query	C16H14O5
total exact mass Create New Query Add to Query	286.084123548
SMILES Create New Query Add to Query	O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1
InChI Create New Query Add to Query	InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3
InChIKey Create New Query Add to Query	HMUJXQRRKBLVOO-UHFFFAOYSA-N

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	7.453033
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	3.19115476487281
normalized entropy Create New Query Add to Query	0.7461781387804498
precursor m/z Create New Query Add to Query	285.07684714783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0014037267456905376 ppm
mass error Create New Query Add to Query	-4.001699949185422E-7 Da