Spectrum MetaboBASE0056 for Prunetin

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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/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
KQMVAGISDHMXJJ-UHFFFAOYSA-N
C16H12O5
284.068473484
O=C1C(=COC=2C=C(OC)C=C(O)C12)C=3C=CC(O)=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
5
Nitrogen
40
0.018
2013-11-15 21:41:59+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
871.2
C:\Data\Confirmed Standards\Confirmed stds MSMS 14Nov13\Prunetin MSMS (vial 18).d
2.1298015584325047
0.8881962371721941
283.1
[M-H]-
137.06293182632453 ppm
0.03880251600003248 Da