Spectrum FiehnHILIC002576 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
15 eV
1104
negative
35 eV
7.927117
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.0
NaN
159.0775
[M-H]-
0.10211374954976908 ppm
-1.624399999400339E-5 Da