Spectrum FiehnHILIC000079 for 3-Hydroxysebacic 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
OQYZCCKCJQWHIE-UHFFFAOYSA-N
C10H18O5
218.115423676
O=C(O)CCCCCCC(O)CC(=O)O
InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)

Mass Spectral Metadata

NameValue
M + 0
2.54945
404
positive
HCD (NCE 20-30-40%)
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)
2.6820227195777893
0.7270562112260748
219.1226
[M+H]+
3.622063630135308 ppm
-7.93676000000687E-4 Da