Spectrum CCMSLIB00005719779 for "Methyl-2,4-Di-O-methylorsellinate"

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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/C11H14O4/c1-7-5-8(13-2)6-9(14-3)10(7)11(12)15-4/h5-6H,1-4H3
C11H14O4
210.089208928
O=C(OC)C=1C(OC)=CC(OC)=CC1C
QCEODMDPMRZZDI-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
Orbitrap
210.089
1
POS_031_Methyl_2_4_Di_O_methylorsellinate_pH_@172.734_merged.mzXML
MS2
LDB_POSITIVE
Damien OLIVIER, mpanitchpakdi, Jean-Luc WOLFENDER Pierre-Marie ALLARD
positive
0.3560627311535863
0.14848969227002856
211.097
[M+H]+
0.8476103402552309 ppm
-1.789279999968585E-4 Da