MassBank of North America

Spectrum VF-NPL-LTQ003200 for 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[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:
splash10-000i-0090000000-3a87d77bcc72ba749035
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
InChI Create New Query Add to Query	InChI=1S/C21H22O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17-25,27-29H,7H2
molecular formula Create New Query Add to Query	C21H22O11
total exact mass Create New Query Add to Query	450.116211524
SMILES Create New Query Add to Query	O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1O
InChIKey Create New Query Add to Query	UDIXYHJHYVDNOG-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	MX_C3_169_p22_C04_iTree_NEG_36.raw
ionization mode Create New Query Add to Query	negative
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	0.40619388245613275
normalized entropy Create New Query Add to Query	0.36973360542742273
precursor m/z Create New Query Add to Query	449.1208686828613
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	26.570038698761383 ppm
mass error Create New Query Add to Query	0.011933158861324955 Da