537-55-3

N-Acetyl-L-tyrosine(537-55-3) MS

Product NameN-Acetyl-L-tyrosine

CAS 537-55-3

Molecular FormulaC11H13NO4

Molecular Weight223.23

InChIInChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1

InChIKey CAHKINHBCWCHCF-JTQLQIEISA-N

SmilesC(O)(=O)[C@H](CC1=CC=C(O)C=C1)NC(C)=O

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N-Acetyl-L-tyrosine(537-55-3) MS
Mass

MS-IW-9298          
N-acetyl-L-tyrosine
C11H13NO4           (Mass of molecular ion:    223)

   Source Temperature: 130 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      15.0       1.3
      18.0       1.4
      27.0       1.3
      28.0       3.5
      39.0       2.3
      42.0       1.0
      43.0      17.4
      44.0       1.8
      51.0       2.0
      52.0       1.2
      53.0       2.0
      55.0       1.0
      60.0       8.6
      65.0       1.5
      74.0       3.9
      77.0       8.1
      78.0       1.8
      79.0       1.8
      91.0       3.5
     107.0     100.0
     108.0       9.0
     118.0       1.8
     119.0       1.8
     120.0       2.1
     134.0       1.1
     135.0       1.9
     136.0       4.1
     147.0       4.0
     163.0       5.3
     164.0      67.2
     165.0       6.7
     223.0       4.8

400 MHz in DMSO-d6

N-Acetyl-L-tyrosine(537-55-3) MS

¹H NMR	399.65 MHz
C₁₁ H₁₃ N O₄	0.037 g : 0.5 ml DMSO-d₆
N-acetyl-L-tyrosine

    Assign.     Shift(ppm)

      A            12.6
      B             9.22
      C             8.14
      D             7.014
      E             6.663
      F             4.321
      G     *1      2.913
      J     *1      2.721
      K             1.791

     Hz     ppm     Int.

   3684.76   9.220     34
   3254.69   8.144     91
   3246.63   8.124     93
   2807.76   7.026    208
   2805.74   7.021     78
   2801.17   7.010     78
   2799.15   7.005    234
   2796.40   6.998     30
   2669.83   6.681     36
   2666.90   6.674    278
   2664.89   6.669     89
   2660.49   6.658     81
   2658.48   6.653    254
   1733.49   4.338     36
   1730.37   4.330     39
   1729.27   4.327     48
   1725.43   4.318     44
   1724.15   4.315     41
   1721.03   4.307     38
   1174.65   2.940     41
   1169.70   2.927     42
   1160.91   2.905     56
   1155.78   2.892     52
   1098.27   2.749     56
   1088.92   2.725     57
   1084.35   2.714     44
   1075.00   2.690     40
    715.81   1.792   1000

in DMSO-d6