Spectrum PM012007 for Quercetin 3-glucoside

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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
464.1
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
OVSQVDMCBVZWGM-QSOFNFLRSA-N
C21H20O12
464.09547607999997
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

Mass Spectral Metadata

NameValue
PM012007
Mullen W, Yokota T, Lean ME, & Crozier A
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/CF3COOH
QIT
LCQ Deca XP
35%
ESI
negative
Rubus idaeus L.
[M-H]-
MS2
0.0
NaN
463
[M-H]-
190.49693304531036 ppm
-0.0882000799999787 Da