Spectrum FiehnHILIC002618 for beta-Hydroxyisovaleric 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
AXFYFNCPONWUHW-UHFFFAOYSA-N
C5H10O3
118.06299417999999
O=C(O)CC(O)(C)C
InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)

Mass Spectral Metadata

NameValue
M + 0
15 eV
141
negative
1.5497
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.6722507487142322
0.611909001608955
117.0565
[M-H]-
6.678996894785655 ppm
7.81820000014477E-4 Da