Spectrum FiehnHILIC000555 for N-Acetylglutamic acid

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
RFMMMVDNIPUKGG-YFKPBYRVSA-N
C7H11NO5
189.06372245199998
O=C(O)CCC(N=C(O)C)C(=O)O
InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
1409
positive
HCD (NCE 20-30-40%)
7.674933
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)
1.3910324208428086
0.5423235420988884
190.0705
[M+H]+
6.273735271751981 ppm
-0.0011924519999695349 Da