MassBank of North America

Spectrum FIO00166 for Isoquercitrin

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-03di-0001900000-a884073b5df03fc34d44
Submitter:
Markus Kohlhoff

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
compound class Create New Query Add to Query	Natural Product; Flavonoid
InChI Create New Query Add to Query	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
InChIKey Create New Query Add to Query	OVSQVDMCBVZWGM-QSOFNFLRSA-N
molecular formula Create New Query Add to Query	C21H20O12
total exact mass Create New Query Add to Query	464.09547607999997
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(O)C4

External Identifier	Value
cas Create New Query Add to Query	21637-25-2
chebi Create New Query Add to Query	28299
kegg Create New Query Add to Query	C05623
knapsack Create New Query Add to Query	C00005373
pubchem Create New Query Add to Query	7940

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	FIO00166
date Create New Query Add to Query	2016.01.19 (Created 2013.04.08)
author Create New Query Add to Query	Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
license Create New Query Add to Query	CC BY-NC
copyright Create New Query Add to Query	(c) Research Center Rene Rachou (FIOCRUZ, Brazil)
comment Create New Query Add to Query	[Raw Data] CB053_Isoquercitrin_neg_20eV_000017.txt
exact mass Create New Query Add to Query	464.09548
instrument Create New Query Add to Query	maXis (Bruker Daltonics)
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
capillary voltage Create New Query Add to Query	4500 V
collision energy Create New Query Add to Query	20 eV
collision gas Create New Query Add to Query	Nitrogen
desolvation gas flow Create New Query Add to Query	8 l/min
desolvation temperature Create New Query Add to Query	200 C
fragmentation method Create New Query Add to Query	CID
ionization Create New Query Add to Query	ESI
nebulizer Create New Query Add to Query	2.0 bar
column Create New Query Add to Query	Waters Atlantis C18 3um 2.1x150mm
column temperature Create New Query Add to Query	RT
flow gradient Create New Query Add to Query	1-100% B in 10min
flow rate Create New Query Add to Query	200ul/min
SOLVENT A Create New Query Add to Query	0.1% formic acid in water
SOLVENT B Create New Query Add to Query	methanol
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.124399338098052
normalized entropy Create New Query Add to Query	0.6275392190797114
precursor type Create New Query Add to Query	[M-H]-
precursor m/z Create New Query Add to Query	463.08820008
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da