Spectrum CCMSLIB00004679290 for Quercetin 3-O-neohesperidoside

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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
117611-67-3
InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,25+,26-,27-/m0/s1
C27H30O16
610.15338488
O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5
FYBMGZSDYDNBFX-KLUVJTJFSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
610.153
1
f.kbkang/Rhamnaceae/Standards/180115_Quercetin-3-Glc-1-2-Rha.mzXML;
MS2
GNPS-LIBRARY
Kyo Bin Kang, kbkang, Sang Hyun Sung
negative
2.5880244638733307
0.4213625370498441
609.154
[M-H]-
12.954228323326335 ppm
0.00789112000006753 Da