Spectrum FiehnHILIC001182 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
2.391917
negative
HCD (NCE 20-30-40%)
350
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)
0.5730197930490488
0.35603721561549306
131.0338
[M-H]-
9.026190189127307 ppm
-0.0011827360000040699 Da