Spectrum CCMSLIB00000078876 for Isoquercitrin

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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
482-35-9
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+/m0/s1
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
OVSQVDMCBVZWGM-LQSBFMDOSA-N

Mass Spectral Metadata

NameValue
[M+H]+
DI-ESI
Isolated
qTof
464.095
1
f.rsilva/gnps_isoquercetrin_pos_MSMS_465.mgf;
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
positive
0.13061634418279125
0.09421977600577948
465.1
7.4093313264814125 ppm
-0.0034460799999465053 Da