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Trigonelline

Product Name Trigonelline

CAS535-83-1

MFC7H7NO2

MW137.14

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  • Mass

    MS-NW-2151          
    1-methylpyridinium 3-carboxylate
    C7H7NO2 H2O         (Mass of molecular ion:    137)
    

       Source Temperature: 210 °C
       Sample Temperature: 230 °C
       Direct, 75 eV
    

          12.0       1.2
          15.0       1.6
          16.0       3.7
          17.0       1.4
          18.0       6.7
          22.0       1.3
          26.0       1.2
          27.0       2.2
          28.0      11.0
          29.0       1.2
          30.0       6.0
          31.0       3.7
          39.0       1.9
          41.0       1.5
          42.0       2.8
          44.0     100.0
          45.0       1.2
          50.0       1.7
          51.0       3.3
          52.0       4.9
          53.0       2.2
          67.0       1.1
          78.0       3.7
          79.0       7.8
          80.0       1.0
          93.0       2.0
          94.0      14.4
          95.0       5.7
         106.0       2.0
         135.0       1.7
         137.0       1.1
         156.0       1.6
    

400 MHz in D2O


  • 1H NMR 399.65 MHz
    C7 H7 N O2 0.042 g : 0.5 ml D2O
    1-methylpyridinium-3-carboxylate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 9.157 B 8.892 C 8.855 D 8.127 E 4.498

         Hz     ppm     Int.
    

       3659.91   9.158    220
       3556.88   8.900    124
       3550.78   8.885    130
       3544.56   8.870     91
       3543.33   8.867    133
       3536.50   8.849     95
       3535.28   8.846    139
       3254.88   8.145     79
       3248.54   8.129     93
       3247.07   8.125     94
       3240.72   8.109     73
       1797.61   4.498   1000
    

in D2O



KBr disc



nujol mull



4880 A,200 M,powder