Spectrum MoNA037069 for PYROGLUTAMIC ACID

Rating: (*)★(*)★(*)★(*)★(*)☆

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
5.336291414846329 ppm
-6.939839999802189E-4 Da
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C5H7NO3
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
0.44071252184040094
0.4011538250447697
130.0498691
[M+H]+