Spectrum FiehnHILIC001050 for Ala-Ala

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
DEFJQIDDEAULHB-QWWZWVQMSA-N
C6H12N2O3
160.08479224399997
O=C(O)C(N=C(O)C(N)C)C
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1

Mass Spectral Metadata

NameValue
M + 0
negative
8.329766
HCD (NCE 20-30-40%)
1390
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)
1.479551393501499
0.6425610058899677
159.0765
[M-H]-
6.388398034721385 ppm
-0.0010162439999703565 Da