Spectrum CCMSLIB00005436085 for unguinol

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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/C19H18O5/c1-5-9(2)13-8-14(21)11(4)17-18(13)23-15-7-12(20)6-10(3)16(15)19(22)24-17/h5-8,20-21H,1-4H3/b9-5+
C19H18O5
326.115423676
O=C1OC2=C(OC3=CC(O)=CC(=C13)C)C(=CC(O)=C2C)C(=CC)C
ZPPIKBUIYSSQEH-WEVVVXLNSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
Ion Trap
327.123
1
f.zhangyi/pure compounds/AUI-2_(unguinol)_pos.mzXML;
MS2
GNPS-LIBRARY
William Gerwick, Yi Zhang, zhangyi
positive
1.6227025150327945
0.4770974256835939
327.1
[M+H]+
71.51842250062708 ppm
-0.02339367599995512 Da