MassBank of North America

Spectrum PM007429 for Acacetin

Rating: ★★★★☆

Originally submitted to the RIKEN MS^n Spectral Database for Phytochemicals as ReSpect

SPLASH:
splash10-0vi6-0490000000-f67b39d0f8883c513066
Submitter:
ReSpect Consortium

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
exact mass Create New Query Add to Query	284.07
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
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

External Identifier	Value
cas number Create New Query Add to Query	480-44-4

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PM007429
author Create New Query Add to Query	Parejo I, et al.
copyright Create New Query Add to Query	Copyright(C) 2012 Plant Science Center, RIKEN
solvent Create New Query Add to Query	H2O/CH3CN/HCOOH
instrument type Create New Query Add to Query	QqQ
instrument Create New Query Add to Query	API 3000
collision energy Create New Query Add to Query	35V
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	negative
sample Create New Query Add to Query	Foeniculum vulgare
ion type Create New Query Add to Query	[M-H]-
ms level Create New Query Add to Query	MS2
spectral entropy Create New Query Add to Query	1.0986122886681096
normalized entropy Create New Query Add to Query	0.9999999999999998
precursor m/z Create New Query Add to Query	283
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	216.24552650173234 ppm
mass error Create New Query Add to Query	-0.061197483999990254 Da