Spectrum MSJ00005 for Acetyl-Gln-Leu-amide

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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
Non-Natural Product; Amide of dipeptides
InChI=1S/C13H24N4O4/c1-7(2)6-10(12(15)20)17-13(21)9(16-8(3)18)4-5-11(14)19/h7,9-10H,4-6H2,1-3H3,(H2,14,19)(H2,15,20)(H,16,18)(H,17,21)
XAUFHEFYRXIVAK-UHFFFAOYSA-N
C13H24N4O4
300.179755248
N=C(O)CCC(N=C(O)C)C(O)=NC(C(=N)O)CC(C)C

Mass Spectral Metadata

NameValue
MSJ00005
2016.01.19 (Created 2014.07.22)
CASMI2013 organizers
CC BY-SA
Mass Spectrometry Society of Japan
300.17976
LCMS-ITTOF, Shimadzu
LC-ESI-ITTOF
MS1
200 C
120 %
ESI
10 ppm or better
1.5 L/min
Agilent Poroshell 120 EC-C18 (2.1 x 75 mm)
10-70% acetonitrile for 8 min
0.2 mL/min
H2O (0.1% formate)/acetonitrile (0.1% formate)
positive
1.2062443388844424
0.7494817473636672