3061-88-9

丙氨酰-L-酪氨酸(3061-88-9)質譜(MS)

分子式:C12H16N2O4

分子量: 252.27

InChI:InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1

InChIKey: ALZVPLKYDKJKQU-XVKPBYJWSA-N

Smiles:C(O)(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)N

Mass

MS-IW-4937          
L-alanyl-L-tyrosine
C12H16N2O4          (Mass of molecular ion:    252)

   Source Temperature: 180 °C
   Sample Temperature: 210 °C
   Direct, 75 eV

      17.0       1.7
      18.0       8.8
      27.0       1.9
      28.0       3.9
      39.0       1.8
      42.0       2.1
      43.0       1.3
      44.0      29.6
      45.0       1.0
      51.0       1.9
      52.0       1.3
      53.0       1.5
      55.0       1.5
      57.0       1.0
      65.0       1.4
      77.0       6.7
      78.0       2.3
      79.0       1.6
      85.0       1.5
      89.0       5.0
      91.0       2.2
      99.0       1.6
     106.0       2.5
     107.0     100.0
     108.0      10.7
     113.0       8.5
     119.0       1.1
     120.0       1.2
     128.0      62.2
     129.0       4.4
     135.0       1.1
     136.0       1.2
     147.0       1.2
     164.0       1.4
     209.0       1.0
     234.0      10.8
     235.0       1.6

400 MHz in D2O

¹H NMR	399.65 MHz
C₁₂ H₁₆ N₂ O₄	saturated in D₂O
L-alanyl-L-tyrosine

    Assign.     Shift(ppm)

      A             7.168
      B             6.857
      C             4.405
      D             3.987
      E     *1      3.121
      F     *1      2.914
      G             1.498

     Hz     ppm     Int.

   2871.83   7.186     59
   2868.90   7.179    428
   2866.94   7.174    160
   2862.43   7.163    169
   2860.35   7.158    491
   2857.42   7.150     60
   2747.44   6.875     75
   2744.51   6.868    588
   2742.43   6.863    186
   2738.04   6.852    172
   2735.96   6.846    512
   2732.91   6.839     54
   1767.82   4.424    124
   1762.45   4.410    148
   1759.03   4.402    160
   1756.35   4.395     33
   1753.78   4.389    132
   1604.13   4.014     80
   1597.05   3.997    303
   1589.97   3.979    307
   1582.76   3.961     85
   1258.67   3.150     95
   1253.42   3.137     98
   1244.51   3.115    133
   1239.26   3.101    126
   1175.05   2.941    141
   1166.26   2.919    140
   1161.01   2.906    108
   1152.22   2.884    103
    602.54   1.508    995
    595.46   1.490   1000

in D2O