Spectrum CCMSLIB00000848342 for NCGC00385687-01!3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one

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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
n/a
n/a
InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3
C11H14O4
210.089208928
O=C(C=1C(O)=CC(O)=CC1O)CC(C)C
VSDWHZGJGWMIRN-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
210.089
1
positive
G7_RG7_01_2776.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.2201857476673643
0.7104500965795972
211.096
[M+H]+
5.584795543267676 ppm
-0.0011789280000016333 Da