Spectrum FiehnHILIC003047 for Vanillic acid

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

Mass Spectral Metadata

NameValue
M + 0
15 eV
negative
101
1.348317
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)
1.1077805107048886
0.36978621904375714
167.0357
[M-H]-
4.294076056637824 ppm
7.172639999737385E-4 Da