Spectrum FiehnHILIC002126 for N-Acetyl-leucine

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
WXNXCEHXYPACJF-ZETCQYMHSA-N
C8H15NO3
173.10519334
O=C(O)C(N=C(O)C)CC(C)C
InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
2.130667
15 eV
184
positive
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.8216163814856634
0.3739337298337254
174.1116
[M+H]+
8.978953728470252 ppm
-0.0015633399999899211 Da