Spectrum FiehnHILIC000999 for 4-Methyl-2-oxovaleric 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
BKAJNAXTPSGJCU-UHFFFAOYSA-N
C6H10O3
130.06299418
O=C(O)C(=O)CC(C)C
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

Mass Spectral Metadata

NameValue
M + 0
377
negative
HCD (NCE 20-30-40%)
2.545883
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)
1.439715776309865
0.8035206739720141
129.0546
[M-H]-
8.664394760203624 ppm
-0.0011181800000201747 Da