Spectrum FiehnHILIC001968 for Gly-Leu

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  • 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
15 eV
positive
912
35 eV
7.348767
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.6771320418731962
0.48844751941873904
189.1227
[M+H]+
7.203640810754249 ppm
-0.0013623719999600326 Da