Spectrum MetaboBASE0039 for Biochanin A

Rating: (*)★(*)★(*)★(*)★(*)☆

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/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
WUADCCWRTIWANL-UHFFFAOYSA-N
C16H12O5
284.068473484
O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3

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
Nitrogen
50
50
0.024
2013-08-01 03:33:54+02:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
883.03
D:\Data\Confirmed Standards\Reanalyzed MRM multiple CID\Biochanin A (vial 11).d
2.9373306430563537
0.7909717625766054
283
[M-H]-
216.24552650173234 ppm
-0.061197483999990254 Da