N-乙酰-L-色氨酸(1218-34-4)質(zhì)譜(MS)

分子式:C13H14N2O3

分子量: 246.26

InChI:InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1

InChIKey: DZTHIGRZJZPRDV-LBPRGKRZSA-N

Smiles:C(O)(=O)[C@H](CC1C2=C(C=CC=C2)NC=1)NC(C)=O

Mass

MS-NW-2348          
N(alpha)-acetyl-L-tryptophan
C13H14N2O3          (Mass of molecular ion:    246)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      15.0       1.1
      17.0       1.0
      18.0       5.3
      28.0       2.0
      43.0       6.7
      44.0       1.0
      51.0       1.4
      63.0       1.0
      76.0       1.0
      77.0       5.8
     102.0       2.5
     103.0       4.8
     115.0       1.6
     117.0       2.5
     128.0       1.5
     129.0       3.1
     130.0     100.0
     131.0      10.4
     132.0       1.1
     143.0       1.0
     157.0       1.2
     158.0       1.7
     159.0       1.7
     170.0       1.1
     187.0      12.4
     188.0       1.5
     228.0       3.2
     246.0       4.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₃ H₁₄ N₂ O₃	0.041 g : 0.5 ml DMSO-d₆
N(alpha)-acetyl-L-tryptophan

    Assign.     Shift(ppm)

      A            12.6
      B            10.8
      C             8.17
      D             7.542
      E             7.345
      F             7.152
      G             7.071
      J             6.994
      K             4.485
      L     *1      3.175
      M     *1      3.010
      N             1.816

     Hz     ppm     Int.

   4330.97  10.837     93
   3267.69   8.177    100
   3260.00   8.158    103
   3018.40   7.553    106
   3010.52   7.533    116
   2939.46   7.356    128
   2932.31   7.338    109
   2931.58   7.336    153
   2859.78   7.156    158
   2857.40   7.150    155
   2834.68   7.093     55
   2833.59   7.091     57
   2827.72   7.076     96
   2826.63   7.073    114
   2819.67   7.056     78
   2818.57   7.053     72
   2802.45   7.013     86
   2801.35   7.010     87
   2795.30   6.995     86
   2794.39   6.993    126
   2793.66   6.991     96
   2787.61   6.976     60
   2786.51   6.973     56
   1803.64   4.514     33
   1798.51   4.501     43
   1795.03   4.492     63
   1790.45   4.481     62
   1787.16   4.472     47
   1782.03   4.459     36
   1279.97   3.203     45
   1275.02   3.191     48
   1265.50   3.167     69
   1260.37   3.154     65
   1213.48   3.037     68
   1204.87   3.015     69
   1198.82   3.000     50
   1190.22   2.979     46
    725.89   1.817   1000

in DMSO-d6