Spectrum PM000410 for Vitexin

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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
432.11
InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
SGEWCQFRYRRZDC-VPRICQMDSA-N
C21H20O10
432.10564683999996
O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4

Mass Spectral Metadata

NameValue
PM000410
Sanchez-Rabaneda F, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/NH3CN/HCOOH
QqQ
API 3000
-30
ESI
negative
Theobroma cacao
[M-H]-
MS2
1.0473436619739454
0.7554987536181489
431
[M-H]-
228.2386078885679 ppm
-0.09837083999997276 Da