MassBank of North America

Spectrum VF-NPL-LTQ004041 for Isorhamnetin 3-galactoside

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-03di-0019000000-bcc9605584436a2ea0c1
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/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3
molecular formula Create New Query Add to Query	C22H22O12
total exact mass Create New Query Add to Query	478.11112614399997
SMILES Create New Query Add to Query	O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(OC)C4
InChIKey Create New Query Add to Query	CQLRUIIRRZYHHS-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_C6_27_p21_H03_NEG_iTree_08.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	0.5817661716361034
normalized entropy Create New Query Add to Query	0.36147164618251426
precursor m/z Create New Query Add to Query	477.1421299984581
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	80.227362145154 ppm
mass error Create New Query Add to Query	0.03827985445809645 Da