MassBank of North America

Spectrum RIKENPlaSMA002317 for isosakuranetin

Rating: ★★★★★

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

SPLASH:
splash10-0uxr-6900000000-aa646f0ac194f998f6e3
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
InChIKey Create New Query Add to Query	HMUJXQRRKBLVOO-AWEZNQCLSA-N
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/t14-/m0/s1

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	50 eV
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
retention time Create New Query Add to Query	7.44105
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	3.2759830119077837
normalized entropy Create New Query Add to Query	0.7907015408019339
precursor m/z Create New Query Add to Query	287.0914
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.4157742097407127 ppm
mass error Create New Query Add to Query	-6.935479999583549E-4 Da