Spectrum FiehnHILIC000574 for N-Isobutyrylglycine

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
O=C(O)CN=C(O)C(C)C
DCICDMMXFIELDF-UHFFFAOYSA-N
C6H11NO3
145.073893212
InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)

Mass Spectral Metadata

NameValue
M + 0
positive
HCD (NCE 20-30-40%)
3.60405
610
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)
1.4977562071165729
0.7696944321112118
146.0811
[M+H]+
5.2245773067810735 ppm
-7.632120000096165E-4 Da