MassBank of North America

Spectrum VF-NPL-QTOF000898 for (2S)-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

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Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0006-0090000000-860aa0d6d664e1bab110
Submitter:
Arpana Vaniya

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
      - Intermediate Parent 1
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        Flavonoid O-glycosides

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	HPMCYOSTTZQBAP-ZRWXNEIDSA-N
molecular formula Create New Query Add to Query	C21H22O8
total exact mass Create New Query Add to Query	402.131467664
SMILES Create New Query Add to Query	O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C=4C=CC=CC4)C1
InChI Create New Query Add to Query	InChI=1S/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15-,17+,18+,19-,20+,21+/m0/s1

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
instrument Create New Query Add to Query	Agilent 6530 Q-TOF
author Create New Query Add to Query	Arpana Vaniya and Alberto Valdes Tabernero
ionization mode Create New Query Add to Query	positive
collision energy Create New Query Add to Query	10 V
compound id Create New Query Add to Query	MX_C3_196
spectral entropy Create New Query Add to Query	0.3484120006379499
normalized entropy Create New Query Add to Query	0.25132613275328636
precursor m/z Create New Query Add to Query	403.1387
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.8298020012506977 ppm
mass error Create New Query Add to Query	-7.376640000416046E-4 Da