Spectrum MoNA011309 for Pyroglutamate

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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
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
ODHCTXKNWHHXJC-VKHMYHEASA-N
C5H7NO3
129.04259308399998
O=C(O)C1N=C(O)CC1

Mass Spectral Metadata

NameValue
KI_HILIC V0.99f.msp.txt
10
MS2
DDA
PMID 28641411
Agilent 6550 iFunnel
Q-TOF
CC-BY
AIF
0.49123544858089496
0.7087029455765226
130.049880981445
[M+H]+
5.244930251591633 ppm
-6.821025549754722E-4 Da