Spectrum FiehnHILIC002717 for Glu-Gln

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
MGHKSHCBDXNTHX-UHFFFAOYSA-N
C10H17N3O6
275.111735264
O=C(O)CCC(N)C(O)=NC(C(=O)O)CCC(=N)O
InChI=1S/C10H17N3O6/c11-5(1-4-8(15)16)9(17)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,17)(H,15,16)(H,18,19)

Mass Spectral Metadata

NameValue
M + 0
15 eV
9.199417
negative
35 eV
1264
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.3713351172383457
0.551865848705158
274.1032
[M-H]-
4.594123673120138 ppm
-0.0012592639999979838 Da