L-Citrulline(372-75-8) ¹³C NMR

Product NameL-Citrulline

CAS 372-75-8

Molecular FormulaC6H13N3O3

Molecular Weight175.19

InChIInChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

InChIKey RHGKLRLOHDJJDR-BYPYZUCNSA-N

SmilesC(O)(=O)[C@H](CCCNC(N)=O)N

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Mass

MS-NW-0373          
L-citrulline
C6H13N3O3           (Mass of molecular ion:    175)

   Source Temperature: 180 °C
   Sample Temperature: 270 °C
   Direct, 75 eV

      15.0       2.4
      16.0      10.6
      17.0      15.0
      18.0      23.8
      26.0       2.0
      27.0       6.9
      28.0      27.0
      29.0       7.9
      30.0      44.8
      31.0       2.0
      38.0       1.1
      39.0       7.2
      40.0       2.3
      41.0      14.3
      42.0      14.3
      43.0      53.8
      44.0      34.8
      45.0       2.3
      52.0       1.4
      53.0       1.8
      54.0       4.9
      55.0       3.9
      56.0      62.4
      57.0      13.7
      58.0      29.1
      59.0       1.5
      60.0       1.2
      67.0       1.2
      68.0       8.6
      69.0     100.0
      70.0      28.3
      71.0       1.8
      75.0       1.7
      82.0       2.5
      83.0       1.9
      85.0       6.8
      86.0       5.8
      87.0       1.5
      97.0       7.1
      98.0       1.7
      99.0       1.1
     100.0       1.1
     101.0       2.1
     110.0       1.0
     111.0       4.9
     112.0       2.6
     113.0       3.2
     114.0       9.6
     115.0       1.3
     138.0       1.9
     139.0       4.4
     140.0       4.0
     164.0       1.6
     165.0       1.2
     175.0       1.1

90 MHz in D2O

¹H NMR	89.56 MHz
C₆ H₁₃ N₃ O₃	0.039 g : 0.5 ml D₂O
L-citrulline

    Assign.     Shift(ppm)

      B             3.757
      C             3.145
      D     *1      1.85
      E     *1      1.59
     
     THE SOLVENT SIGNAL REMOVED.

     Hz     ppm     Int.

    342.38   3.823    287
    336.63   3.759    669
    330.75   3.694    408
    288.38   3.220    487
    281.75   3.146   1000
    278.31   3.108    275
    275.50   3.077    495
    175.06   1.955    291
    171.75   1.918    265
    169.00   1.888    405
    165.19   1.845    500
    162.94   1.820    456
    159.44   1.781    450
    153.88   1.719    314
    153.75   1.717    314
    148.00   1.653    497
    144.50   1.614    303
    143.38   1.601    356
    142.56   1.592    332
    141.50   1.580    375
    136.88   1.529    320

in D2O