Spectrum MetaboBASE0255 for Coumestrol

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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/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
ZZIALNLLNHEQPJ-UHFFFAOYSA-N
C15H8O5
268.037173356
O=C1OC=2C=C(O)C=CC2C=3OC4=CC(O)=CC=C4C13

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
40
0.017
2014-08-05 21:09:28+02:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
580.2
C:\Data\Confirmed standards 24_July_2014\MSMS\Coumestrol vial 81 dil 1 to 10_1-F,5_01_539.d
2.2902161895853133
0.7923604233015027
266.0373