Spectrum FiehnHILIC001311 for Malonic 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
OFOBLEOULBTSOW-UHFFFAOYSA-N
C3H4O4
104.010958608
O=C(O)CC(=O)O
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

Mass Spectral Metadata

NameValue
M + 0
733
4.420367
negative
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)
0.29892203538875833
0.18573070329670013
103.0024
[M-H]-
12.452214705645682 ppm
-0.0012826079999967988 Da