MassBank of North America

Spectrum RIKENPlaSMA005709 for Acacetin

Rating: ★★★★★

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

SPLASH:
splash10-014i-0390000000-6463b370e35b2e16f80e
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	DANYIYRPLHHOCZ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C16H12O5
total exact mass Create New Query Add to Query	284.068473484
SMILES Create New Query Add to Query	O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3
InChI Create New Query Add to Query	InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3

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	7.367567
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	2.6860534475263345
normalized entropy Create New Query Add to Query	0.7186438936141127
precursor m/z Create New Query Add to Query	283.06119704783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.001540903580770023 ppm
mass error Create New Query Add to Query	-4.361700121080503E-7 Da