Spectrum TY000161 for Prunin

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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/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
DLIKSSGEMUFQOK-SFTVRKLSSA-N
C21H22O10
434.121296904
O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1

Mass Spectral Metadata

NameValue
TY000161
2016.01.19 (Created 2010.10.14, modified 2011.05.06)
Toshimitsu HAYASHI, Ken TANAKA
CC BY-SA
434.1213
LCMS-IT-TOF
LC-ESI-ITTOF
MS1
200 C
-3.50 kV
0.1 sec/scan (m/z = 200-2000)
Waters Atlantis T3 (2.1 x 150 mm, 5 um)
40 C
10 % B to 100 % B/40 min
0.2 ml/min
12.205783 min
5 mM ammonium acetate
CH3CN
negative
2.114392104580683
0.6345325138730786