Spectrum TY000039 for Puerarin

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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
Natural Product; Flavonoid
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
HKEAFJYKMMKDOR-VPRICQMDSA-N
C21H20O9
416.11073222
O=C1C(=COC=2C1=CC=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4

Mass Spectral Metadata

NameValue
Waters Atlantis T3 (2.1 x 150 mm, 5 um)
40 C
10 % B to 100 % B/40 min
TY000039
2016.01.19 (Created 2008.10.10, modified 2011.05.06)
Ken Tanaka
CC BY-SA
416.11073
Shimadzu LC20A-IT-TOFMS
LC-ESI-ITTOF
MS1
200 C
+4.50 kV
100-2000
0.2 ml/min
516.501
5 mM ammonium acetate
CH3CN
[M+H]+
positive
0.47999887135692454
0.6924919913389346