Spectrum FiehnHILIC001475 for Pyroglutamic 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
ODHCTXKNWHHXJC-VKHMYHEASA-N
C5H7NO3
129.04259308399998
O=C(O)C1N=C(O)CC1
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1

Mass Spectral Metadata

NameValue
Thermo Q Exactive HF
1499
M + 0
negative
HCD (NCE 20-30-40%)
8.733684
LC-ESI-QFT
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.07677402816169485
0.11076150969794678
128.0343
[M-H]-
7.94384004897918 ppm
-0.001017083999983015 Da