Spectrum FiehnHILIC001271 for Isobutyric 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
KQNPFQTWMSNSAP-UHFFFAOYSA-N
C4H8O2
88.052429496
O=C(O)C(C)C
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

Mass Spectral Metadata

NameValue
M + 0
negative
259
HCD (NCE 20-30-40%)
1.771433
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)
0.3727488371322759
0.26888144941393116
87.04395
[M-H]-
13.8263026896441 ppm
-0.0012034960000022465 Da