L-tert-Leucine(20859-02-3) MS
Product NameL-tert-Leucine
CAS20859-02-3
Molecular FormulaC6H13NO2
Molecular Weight131.17
InChIInChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1
InChIKey NPDBDJFLKKQMCM-SCSAIBSYSA-N
SmilesC(O)(=O)[C@H](C(C)(C)C)N
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MassMS-NW-7575 3-methyl-L-valine C6H13NO2 (Mass of molecular ion: 131)
Source Temperature: 190 °C Sample Temperature: 140 °C Direct, 75 eV
18.0 3.0 27.0 4.8 28.0 12.4 29.0 20.3 30.0 4.5 39.0 6.7 41.0 26.7 42.0 4.2 43.0 5.6 44.0 1.4 45.0 1.3 46.0 3.2 53.0 1.5 54.0 1.2 55.0 2.5 56.0 4.7 57.0 40.9 58.0 1.6 68.0 1.0 69.0 4.8 70.0 13.9 71.0 4.3 72.0 2.9 74.0 5.1 75.0 100.0 76.0 3.2 86.0 17.6 87.0 1.3 98.0 2.8 116.0 1.2
400 MHz in D2O
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1H NMR 399.65 MHz C6 H13 N O2 0.042 g : 0.5 ml D2O 3-methyl-L-valine 
Assign. Shift(ppm)
A 3.456 B 1.078
Hz ppm Int.1381.35 3.457 216 431.03 1.079 1000
in D2O
KBr disc
nujol mull
