Spectrum FiehnHILIC000764 for Sinapic 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
PCMORTLOPMLEFB-ONEGZZNKSA-N
C11H12O5
224.06847348399998
O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

Mass Spectral Metadata

NameValue
M + 0
1.407217
positive
HCD (NCE 20-30-40%)
181
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)
2.1842634508363146
0.6095303215496225
225.0756
[M+H]+
3.7475585979655275 ppm
-8.434839999722499E-4 Da