Spectrum MetaboBASE0335 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
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
License CC-BY-NC-SA 4.0 International
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LC-ESI-TOF
impact HD
ESI
negative
MS2
5
Nitrogen
30
0.011
2014-01-10 22:31:27+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
188.4
C:\Data\Confirmed Standards\14Jan10 Confirmed stds MSMS\Puerarin (vial 94).d
1.3631813523823662
0.6555516589714501
415.1022
[M-H]-
3.0262908749125597 ppm
-0.0012562200000161283 Da