β-Alanine(107-95-9) MS
Molecular FormulaC3H7NO2
Molecular Weight89.09
InChIInChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChIKey UCMIRNVEIXFBKS-UHFFFAOYSA-N
SmilesC(CN)C(=O)O
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MassMS-NW-8145 beta-alanine C3H7NO2 (Mass of molecular ion: 89)
Source Temperature: 180 °C Sample Temperature: 160 °C Direct, 75 eV
15.0 1.8 17.0 2.0 18.0 9.1 27.0 3.0 28.0 11.2 29.0 1.7 30.0 100.0 31.0 1.8 40.0 1.0 41.0 1.7 42.0 7.5 43.0 11.3 44.0 4.6 45.0 2.9 46.0 1.4 55.0 1.0 60.0 1.1 70.0 4.6 89.0 4.0
400 MHz in D2O
90 MHz in D2O
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1H NMR 399.65 MHz C3 H7 N O2 0.039 g : 0.5 ml D2O beta-alanine 
Assign. Shift(ppm)
A 3.181 B 2.559 THE SOLVENT PEAK SUPPRESSED.
Hz ppm Int.1278.20 3.199 492 1271.48 3.182 1000 1264.77 3.165 521 1029.05 2.575 450 1022.46 2.559 826 1015.63 2.542 389
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1H NMR 89.56 MHz C3 H7 N O2 0.039 g : 0.5 ml D2O beta-alanine Assign. Shift(ppm)
A 3.177 B 2.562 SOLVENT PEAK REMOVED
Hz ppm Int.292.32 3.264 408 285.40 3.187 1000 278.99 3.116 698 235.24 2.627 625 228.66 2.554 921 222.08 2.480 375
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
