DL-ALANYL-DL-ASPARAGINE(1999-41-3) MS
Product NameDL-ALANYL-DL-ASPARAGINE
CAS1999-41-3
Molecular FormulaC7H13N3O4
Molecular Weight203.2
InChIInChI=1S/C7H13N3O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1
InChIKey CCUAQNUWXLYFRA-IMJSIDKUSA-N
SmilesC(O)(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N
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MassMS-NW-2369 DL-alanyl-DL-asparagine C7H13N3O4 H2O (Mass of molecular ion: 203)
Source Temperature: 240 °C Sample Temperature: 220 °C Direct, 75 eV
15.0 5.9 16.0 8.1 17.0 10.7 18.0 33.9 26.0 2.8 27.0 10.0 28.0 22.2 29.0 1.8 30.0 1.9 39.0 1.2 40.0 3.2 41.0 7.0 42.0 17.7 43.0 14.8 44.0 100.0 45.0 3.8 52.0 1.1 53.0 1.5 54.0 4.5 55.0 13.5 56.0 6.4 57.0 3.1 59.0 12.3 60.0 2.3 68.0 1.7 69.0 5.6 70.0 14.2 71.0 6.2 72.0 1.9 81.0 2.5 82.0 1.1 83.0 1.1 84.0 1.2 85.0 1.8 86.0 1.5 87.0 5.4 88.0 3.9 95.0 1.1 96.0 2.1 97.0 7.9 98.0 4.5 99.0 8.0 100.0 1.8 112.0 3.2 113.0 3.7 114.0 1.0 115.0 1.0 123.0 1.1 124.0 8.5 125.0 3.2 126.0 12.3 127.0 8.9 128.0 1.0 140.0 13.7 141.0 3.1 142.0 1.5 157.0 1.0 167.0 2.3 168.0 17.6 169.0 2.0 185.0 9.0 186.0 4.9
400 MHz in D2O
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1H NMR 399.65 MHz C7 H13 N3 O4 0.034 g : 0.5 ml D2O DL-alanyl-DL-asparagine 
Assign. Shift(ppm)
A 4.590 B 4.115 C *1 2.860 D *1 2.645 E 1.515 THE SOLVENT PEAK SUPPRESSED.
Hz ppm Int.1841.43 4.608 127 1837.16 4.597 139 1831.79 4.584 146 1827.39 4.573 127 1655.40 4.143 66 1648.32 4.125 208 1641.24 4.107 213 1634.16 4.089 70 1154.05 2.888 152 1152.10 2.883 33 1149.78 2.877 159 1138.92 2.850 221 1134.64 2.840 200 1068.48 2.674 216 1058.72 2.650 211 1053.34 2.636 158 1043.58 2.612 154 609.25 1.525 1000 602.17 1.507 961
in D2O
KBr disc
nujol mull
