L-Theanine(3081-61-6) MS
Product NameL-Theanine
CAS3081-61-6
Molecular FormulaC7H14N2O3
Molecular Weight174.2
InChIInChI=1S/C7H14N2O3/c1-2-9-5(7(11)12)3-4-6(8)10/h5,9H,2-4H2,1H3,(H2,8,10)(H,11,12)/t5-/m0/s1
InChIKey NFBZBPFIZMLQLO-YFKPBYRVSA-N
SmilesC(O)(=O)[C@H](CCC(N)=O)NCC
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MassMS-NW-2229 N(5)-ethyl-L-glutamine C7H14N2O3 (Mass of molecular ion: 174)
Source Temperature: 250 °C Sample Temperature: 160 °C Direct, 75 eV
15.0 4.2 17.0 3.6 18.0 19.2 26.0 2.8 27.0 15.3 28.0 44.3 29.0 25.8 30.0 51.3 31.0 1.1 38.0 1.0 39.0 5.6 40.0 2.2 41.0 31.1 42.0 12.8 43.0 12.9 44.0 36.4 45.0 8.2 46.0 99.1 47.0 2.7 52.0 1.7 53.0 1.7 54.0 9.5 55.0 10.2 56.0 54.7 57.0 10.7 58.0 3.1 59.0 4.0 60.0 1.0 66.0 3.4 67.0 1.7 68.0 3.8 69.0 2.8 70.0 3.7 71.0 2.0 72.0 42.8 73.0 4.0 74.0 4.8 75.0 4.9 80.0 1.1 81.0 4.2 82.0 4.0 83.0 16.0 84.0 100.0 85.0 5.8 86.0 8.8 87.0 52.5 88.0 3.4 93.0 1.0 95.0 2.0 100.0 8.9 101.0 8.9 102.0 1.7 108.0 1.7 109.0 1.1 110.0 3.9 111.0 42.9 112.0 7.6 128.0 17.7 129.0 59.9 130.0 6.7 156.0 5.2
400 MHz in D2O
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1H NMR 399.65 MHz C7 H14 N2 O3 0.040 g : 0.5 ml D2O N(5)-ethyl-L-glutamine 
Assign. Shift(ppm)
A 3.768 B 3.201 C 2.40 D 2.133 E 1.110
Hz ppm Int.1512.21 3.784 136 1506.10 3.769 289 1500.00 3.754 142 1290.41 3.229 107 1283.08 3.211 317 1275.76 3.193 323 1268.43 3.174 113 969.12 2.425 87 963.13 2.410 109 960.82 2.405 141 955.44 2.391 206 952.88 2.385 117 948.12 2.373 121 940.55 2.354 34 863.28 2.161 137 856.93 2.145 164 855.83 2.142 197 849.61 2.126 178 848.14 2.123 146 841.92 2.107 69 840.70 2.104 66 451.17 1.129 506 443.85 1.111 1000 436.52 1.093 492
KBr disc
nujol mull
4880 A,200 M,powder
