Spectrum FiehnHILIC001226 for Gly-Ile

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
KGVHCTWYMPWEGN-UHFFFAOYSA-N
C8H16N2O3
188.11609237199997
O=C(O)C(N=C(O)CN)C(C)CC
InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)

Mass Spectral Metadata

NameValue
M + 0
negative
7.72115
HCD (NCE 20-30-40%)
1283
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)
1.6580109941891858
0.6464108109448508
187.1081
[M-H]-
3.8286530618983803 ppm
-7.163719999709883E-4 Da