Spectrum FiehnHILIC002693 for Ethylmalonic 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
UKFXDFUAPNAMPJ-UHFFFAOYSA-N
C5H8O4
132.042258736
O=C(O)C(C(=O)O)CC
InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)

Mass Spectral Metadata

NameValue
M + 0
15 eV
2.43225
negative
35 eV
256
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.6782543162223184
0.3785409413879259
131.0344
[M-H]-
4.447198598326651 ppm
-5.827360000125736E-4 Da