Spectrum FiehnHILIC000236 for Caffeic 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
QAIPRVGONGVQAS-DUXPYHPUSA-N
C9H8O4
180.042258736
O=C(O)C=CC1=CC=C(O)C(O)=C1
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

Mass Spectral Metadata

NameValue
M + 0
1.80905
positive
HCD (NCE 20-30-40%)
307
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)
1.9355872959418763
0.5146195991714616
181.0494
[M+H]+
4.577402631639546 ppm
-8.28736000016761E-4 Da