Spectrum TY000117 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
TY000117
2016.01.19 (Created 2010.07.01, modified 2011.05.06)
Ken TANAKA
CC BY-SA
416.11073
LCMS-IT-TOF
LC-ESI-ITTOF
MS2
200 C
-3.50 kV
Waters Atlantis T3 (2.1 x 150 mm, 5 um)
40 C
10 % B to 100 % B/40 min
0.2 ml/min
8.570350 min
negative
1.6012292576353484
0.49146157547796726
415.1018
[M-H]-
3.9899128357732088 ppm
-0.0016562199999725635 Da