Spectrum PM000419 for Quercetin

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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.

Compound Metadata

NameValue
302.04
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
REFJWTPEDVJJIY-UHFFFAOYSA-N
C15H10O7
302.04265266
O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3

Mass Spectral Metadata

NameValue
PM000419
Sanchez-Rabaneda F, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/NH3CN/HCOOH
QqQ
API 3000
ESI
negative
Theobroma cacao
[M-H]-
MS2
0.6615632381579821
0.954434002924965
301
[M-H]-
117.53043189367831 ppm
-0.03537665999999717 Da