Spectrum PM016111 for Quercetin-3-O-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
PM016111
Ek S, Kartimo H, Mattila S, & Tolonen A
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/CF3COOH
QqQ
Quattro II
40V
ESI
negative
Vaccinium vitis-idaea L.
[M-H]-
MS2
1.6094379124341005
1.0000000000000002
463
[M-H]-
190.49693304531036 ppm
-0.0882000799999787 Da