Spectrum MetaboBASE0310 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
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
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
50
0.023
2013-11-09 08:53:26+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
297
C:\Data\Confirmed Standards\Confirmed Stds 7Nov13\Vitexin (vial 86) MSMS.d
1.8219422366732463
0.6430656697616823
431.1
[M-H]-
3.779076780445322 ppm
0.0016291600000499784 Da