DL-Asparagine monohydrate(3130-87-8) Raman
Product NameDL-Asparagine monohydrate
CAS3130-87-8
Molecular FormulaC4H8N2O3
Molecular Weight132.12
InChIInChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
InChIKey DCXYFEDJOCDNAF-REOHCLBHSA-N
SmilesC(O)(=O)[C@H](CC(N)=O)N
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MassMS-NW-0335 DL-asparagine C4H8N2O3 H2O (Mass of molecular ion: 132)
Source Temperature: 170 °C Sample Temperature: 140 °C Direct, 75 eV
15.0 4.3 16.0 2.7 17.0 6.4 18.0 27.4 26.0 2.3 27.0 5.8 28.0 22.7 29.0 2.6 30.0 9.0 36.0 1.4 39.0 2.7 40.0 4.2 41.0 11.6 42.0 26.9 43.0 34.5 44.0 58.0 45.0 6.4 46.0 2.9 53.0 1.3 54.0 1.2 55.0 3.7 56.0 1.5 57.0 3.8 59.0 16.9 60.0 2.4 64.0 1.3 65.0 1.3 67.0 1.2 68.0 1.3 69.0 3.6 70.0 28.3 71.0 2.7 72.0 3.1 73.0 3.2 74.0 6.6 83.0 1.8 84.0 1.7 85.0 1.7 86.0 12.1 87.0 100.0 88.0 5.7 92.0 3.3 97.0 1.6 114.0 8.2 115.0 2.7 120.0 5.2 138.0 3.2
90 MHz in D2O
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1H NMR 89.56 MHz C4 H8 N2 O3 0.047 g : 0.5 ml D2O DL-asparagine 
Assign. Shift(ppm)
B 4.013 C *1 2.94 D *1 2.89 J(B,C)=5.1HZ J(B,D)=7.0HZ J(C,D)=-17.0HZ THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.365.81 4.085 399 364.13 4.066 65 363.38 4.058 71 360.75 4.029 492 358.94 4.008 574 357.06 3.987 82 356.63 3.983 88 356.19 3.978 93 353.88 3.952 516 352.06 3.931 71 351.63 3.927 57 351.06 3.920 55 276.13 3.084 64 264.25 2.951 1000 263.31 2.941 924 261.19 2.917 216 259.19 2.895 750 256.31 2.862 722 253.69 2.833 87 252.19 2.816 56 251.38 2.807 50 246.38 2.752 53 239.44 2.674 64
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
