Spectrum FiehnHILIC000394 for Gly-Leu

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
DKEXFJVMVGETOO-LURJTMIESA-N
C8H16N2O3
188.11609237199997
O=C(O)C(N=C(O)CN)CC(C)C
InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
1386
positive
HCD (NCE 20-30-40%)
7.606033
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)
1.2043042927683363
0.5230227088816867
189.1235
[M+H]+
2.973570180130428 ppm
-5.62371999961897E-4 Da