MassBank of North America

Spectrum RIKENPlaSMA005874 for 4-Deoxyphloridzin

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-0590000000-f7c2084586767609e5d7
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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      Flavonoid glycosides

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Flavonoid O-glycosides
molecular formula Create New Query Add to Query	C21H24O9
total exact mass Create New Query Add to Query	420.142032348
SMILES Create New Query Add to Query	O=C(C=1C(O)=CC(O)=CC1OC2OC(CO)C(O)C(O)C2O)CCC=3C=CC=CC3
InChI Create New Query Add to Query	InChI=1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-15-9-12(23)8-14(25)17(15)13(24)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-23,25-28H,6-7,10H2
InChIKey Create New Query Add to Query	NLGUKXQDDTZCDG-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	10 eV
retention time Create New Query Add to Query	4.84605
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	1.5414871758261999
normalized entropy Create New Query Add to Query	0.5841052251983209
precursor m/z Create New Query Add to Query	419.13475594783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	9.547525926681958E-4 ppm
mass error Create New Query Add to Query	-4.001699949185422E-7 Da