Spectrum CCMSLIB00004679291 for Astragalin

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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
480-10-4
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
C21H20O11
448.10056146
O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4
JPUKWEQWGBDDQB-QSOFNFLRSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Isolated
qTof
448.101
1
f.kbkang/Rhamnaceae/Standards/180116_Kaempferol-3-O-glucoside.mzXML;
GNPS-LIBRARY
Kyo Bin Kang, kbkang, Sang Hyun Sung
negative
2.641399201394349
0.4209560764938058
447.103
[M-H]-
21.727745060991516 ppm
0.00971454000000449 Da