Spectrum MetaboBASE0125 for Vanillic acid

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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/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
WKOLLVMJNQIZCI-UHFFFAOYSA-N
C8H8O4
168.042258736
O=C(O)C1=CC=C(O)C(OC)=C1

Mass Spectral Metadata

NameValue
License CC-BY-NC-SA 4.0 International
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LC-ESI-TOF
impact HD
ESI
negative
MS2
5
Nitrogen
20
0.015
2014-01-10 05:50:33+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
154.8
C:\Data\Confirmed Standards\14Jan9 Confirmed stds MSMS\Vanillic Acid (vial 31).d
0.5835274715819164
0.8418521894737063
167.1
[M-H]-
389.0919449430081 ppm
0.06501726399997665 Da