Spectrum MetaboBASE0767 for 4-Hydroxy-2',4',6'-trimethoxychalcone

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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
C18H18O5
314.115423676
O=C(C=CC1=CC=C(O)C=C1)C=2C(OC)=CC(OC)=CC2OC
InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+
ZWNLSRDFHQCTQW-RMKNXTFCSA-N

Mass Spectral Metadata

NameValue
3.1841001863339167
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
30
0.013
2014-01-04 22:13:53+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
742.2
C:\Data\Confirmed Standards\Confirmed stds MSMS 2Jan14\4Hydroxy2'4'6'trimethoxy_MSMS.d
0.8058475794241996
313.1093
[M-H]-
3.6802611740740776 ppm
0.0011523240000315127 Da