Glycyl-L-glutamine monohydrate(13115-71-4) MS
Product NameGlycyl-L-glutamine monohydrate
CAS13115-71-4
Molecular FormulaC7H13N3O4
Molecular Weight203.2
InChIInChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1
InChIKey PNMUAGGSDZXTHX-BYPYZUCNSA-N
SmilesC(O)(=O)[C@H](CCC(N)=O)NC(=O)CN
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MassMS-IW-4948 glycyl-L-glutamine C7H13N3O4 (Mass of molecular ion: 203)
Source Temperature: 170 °C Sample Temperature: 220 °C Direct, 75 eV
15.0 1.4 16.0 10.5 17.0 10.2 18.0 17.8 26.0 2.5 27.0 8.7 28.0 33.7 29.0 6.8 30.0 26.7 31.0 1.1 38.0 1.1 39.0 4.4 40.0 2.5 41.0 23.7 42.0 12.5 43.0 6.5 44.0 11.0 45.0 2.1 52.0 1.7 53.0 1.5 54.0 7.2 55.0 16.5 56.0 25.4 57.0 6.0 58.0 2.2 59.0 18.1 66.0 1.6 67.0 2.1 68.0 5.3 69.0 10.3 70.0 4.4 71.0 1.5 72.0 4.9 73.0 7.4 82.0 3.4 83.0 14.7 84.0 97.1 85.0 15.0 86.0 1.3 95.0 5.2 96.0 2.9 97.0 19.5 98.0 5.0 99.0 5.0 100.0 1.8 101.0 1.0 111.0 6.2 112.0 4.7 113.0 3.2 114.0 6.5 123.0 1.4 124.0 5.3 125.0 7.6 126.0 20.5 127.0 6.3 128.0 1.0 129.0 1.6 139.0 3.9 140.0 9.9 141.0 1.0 142.0 2.2 167.0 8.9 168.0 100.0 169.0 9.2 170.0 1.2 185.0 1.2 207.0 1.6
400 MHz in D2O
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1H NMR 399.65 MHz C7 H13 N3 O4 0.047 g : 0.5 ml D2O glycyl-L-glutamine 
Assign. Shift(ppm)
A 4.220 B 3.87 C 2.341 D *1 2.143 E *1 1.969
Hz ppm Int.1693.48 4.238 151 1688.60 4.226 168 1684.94 4.217 177 1680.05 4.204 157 1562.87 3.911 52 1546.88 3.871 966 1545.29 3.867 1000 1529.17 3.827 52 943.97 2.362 251 940.43 2.354 44 936.16 2.343 628 928.47 2.324 359 873.54 2.186 53 868.65 2.174 56 865.97 2.167 67 865.23 2.165 60 860.96 2.155 76 859.62 2.151 108 857.67 2.147 51 854.61 2.139 76 851.68 2.132 138 846.68 2.119 122 843.63 2.111 54 838.62 2.099 49 803.96 2.012 64 796.88 1.994 95 795.78 1.992 117 789.92 1.977 71 788.45 1.973 127 782.47 1.958 101 781.62 1.956 84 780.40 1.953 79 773.93 1.937 97 766.36 1.918 36
in D2O
KBr disc
nujol mull
