Spectrum FiehnHILIC002736 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
188.116092372
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
1198
15 eV
negative
35 eV
7.342834
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.5662310701595173
0.5154057313940855
187.109
[M-H]-
0.9813958708669552 ppm
1.8362800000204516E-4 Da