Spectrum FiehnHILIC001648 for 3,4-Dimethoxybenzaldehyde

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  • Originally submitted to the Fiehn Lab HILIC Library

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
WJUFSDZVCOTFON-UHFFFAOYSA-N
C9H10O3
166.06299417999998
O=CC1=CC=C(OC)C(OC)=C1
InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3

Mass Spectral Metadata

NameValue
M + 0
62
15 eV
0.9705
positive
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.0402732890676396
0.7534104383431381
167.0701
[M+H]+
5.1725593028276275 ppm
-8.64179999979342E-4 Da