Spectrum CCMSLIB00000081748 for Eucalyptin

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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
3122-88-1
InChI=1S/C19H18O5/c1-10-17(21)16-14(20)9-15(12-5-7-13(22-3)8-6-12)24-19(16)11(2)18(10)23-4/h5-9,21H,1-4H3
C19H18O5
326.115423676
O=C1C=C(OC2=C1C(O)=C(C(OC)=C2C)C)C=3C=CC(OC)=CC3
NHMMAMIRMITGRD-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Isolated
qTof
326.115
1
gnps_Eucalyptin_pos_MplusH.mgf
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
positive
2.4264595978729107
0.6719786094766271
327.116
[M+H]+
22.60261191746173 ppm
-0.007393675999992411 Da