Spectrum FiehnHILIC000845 for Vanillin

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
MWOOGOJBHIARFG-UHFFFAOYSA-N
C8H8O3
152.04734411599998
O=CC1=CC=C(O)C(OC)=C1
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

Mass Spectral Metadata

NameValue
M + 0
1.14815
positive
HCD (NCE 20-30-40%)
128
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.7263718863061446
0.576277093098864
153.0545
[M+H]+
5.319124886799131 ppm
-8.141159999865977E-4 Da