Spectrum FiehnHILIC001243 for Heneicosanoic 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
CKDDRHZIAZRDBW-UHFFFAOYSA-N
C21H42O2
326.318480584
O=C(O)CCCCCCCCCCCCCCCCCCCC
InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)

Mass Spectral Metadata

NameValue
M + 0
92
negative
1.05475
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)
0.9208389891471125
0.34003763621971245
325.3109
[M-H]-
0.936285872964407 ppm
-3.045839999913369E-4 Da