51-42-3

酒石酸肾上腺素(51-42-3)质谱(MS)

分子式:C13H19NO9

分子量: 333.29

InChI:InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)

InChIKey: YLXIPWWIOISBDD-UHFFFAOYSA-N

Smiles:OC1=C(O)C=CC(C(CNC)O)=C1.OC(C(C(C(O)=O)O)O)=O

¹HNMR

IR1

IR2

Mass

MS-NW-9086          
(R)-4-(1-hydroxy-2-(methylamino)ethyl)-1,2-benzenediol bitartrate
C9H13NO3 C4H6O6     (Mass of molecular ion:    183)

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

      15.0       3.0
      16.0       2.6
      17.0       9.9
      18.0      48.5
      26.0       1.2
      27.0       4.2
      28.0      13.4
      29.0       4.5
      30.0       4.3
      31.0       3.2
      32.0       1.6
      38.0       2.5
      39.0       8.4
      40.0       2.2
      41.0       6.1
      42.0      11.9
      43.0       8.4
      44.0      66.0
      45.0       2.5
      50.0       4.1
      51.0      10.7
      52.0       4.6
      53.0       5.5
      54.0       3.0
      55.0       6.2
      56.0       3.0
      57.0       8.6
      58.0       6.8
      59.0       1.8
      60.0       3.4
      61.0       1.1
      62.0       2.7
      63.0       4.3
      64.0       3.5
      65.0       3.9
      66.0       3.3
      67.0       5.8
      68.0       2.3
      69.0       2.5
      70.0       2.1
      71.0       1.8
      72.0       1.8
      73.0       1.9
      73.5       2.3
      74.0       2.1
      75.0       2.5
      76.0       7.0
      77.0      18.5
      78.0      30.2
      79.0       6.1
      80.0       1.4
      81.0       3.3
      82.0       2.9
      83.0       1.2
      84.0       1.3
      85.0       1.0
      86.0       1.2
      87.0       1.3
      88.0       2.5
      89.0       2.6
      90.0       1.3
      91.0       2.8
      92.0       2.0
      93.0       2.7
      94.0       2.2
      95.0       5.9
      96.0       2.3
      97.0       1.2
      98.0       1.1
     101.0       1.4
     102.0       2.4
     103.0       2.4
     104.0       1.9
     105.0       8.6
     106.0      13.7
     107.0      11.2
     108.0       1.6
     109.0       1.3
     110.0       9.2
     111.0       1.5
     112.0       1.7
     113.0       3.5
     114.0       2.3
     115.0       2.3
     116.0       1.7
     117.0       1.9
     118.0       4.7
     119.0       1.7
     122.0       2.1
     123.0      53.1
     124.0     100.0
     125.0       7.0
     126.0       2.4
     127.0       2.0
     128.0       1.3
     129.0       1.2
     130.0       2.9
     131.0       2.0
     132.0       6.8
     133.0       1.8
     134.0       1.3
     135.0       1.0
     136.0       3.6
     137.0       2.0
     138.0       1.6
     139.0       2.1
     140.0       1.9
     141.0       1.1
     145.0       1.4
     146.0       6.2
     147.0      20.0
     148.0       4.1
     149.0       1.5
     150.0       1.5
     151.0       1.2
     152.0       1.9
     153.0       2.1
     158.0       3.2
     159.0       1.7
     160.0       4.3
     161.0       5.1
     162.0       2.9
     163.0       3.7
     164.0       1.8
     165.0       3.0
     166.0       1.1
     174.0       2.6
     175.0      37.8
     176.0      48.8
     177.0       7.7
     178.0       3.4
     179.0       1.2
     181.0       1.6
     186.0       1.5
     187.0       2.7
     188.0       1.4
     189.0       4.3
     190.0       2.0
     191.0       1.6
     192.0       1.1
     199.0       1.7
     200.0       1.1
     202.0       1.0
     203.0       1.6
     204.0       1.8
     205.0       1.1
     217.0       1.9
     219.0       1.4
     221.0       1.4
     222.0       1.4
     232.0       1.1
     233.0       1.1
     235.0       2.1
     236.0       1.0
     239.0       1.3
     243.0       4.9
     244.0       4.1
     245.0       1.6
     246.0       1.1
     247.0       1.4
     250.0       1.2
     252.0       1.0
     255.0       1.1
     256.0       1.9
     257.0       1.0
     268.0       5.9
     269.0       1.7
     270.0       1.7
     282.0       1.4
     284.0       1.2
     297.0       1.5
     298.0      11.4
     299.0      17.4
     300.0       3.6
     301.0       2.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₁₃ N O₃	0.043 g : 0.5 ml DMSO-d₆
(R)-4-(1-hydroxy-2-(methylamino)ethyl)-1,2-benzenediol bitartrate

    Assign.     Shift(ppm)

      A             7.8
      B             6.796
      C             6.714
      D             6.617
      E             4.739
      F             4.094
      G     *1      3.005
      J     *1      2.893
      K             2.566

     Hz     ppm     Int.

   2716.98   6.799    205
   2715.15   6.794    217
   2687.99   6.726    192
   2680.05   6.706    284
   2649.08   6.629    128
   2647.09   6.624    126
   2640.84   6.608     91
   2639.01   6.604     90
   1900.33   4.755     61
   1898.35   4.751     63
   1890.41   4.731     67
   1888.43   4.726     62
   1888.12   4.725     62
   1636.20   4.095   1000
   1209.87   3.028     44
   1208.95   3.026     43
   1207.43   3.022     48
   1197.36   2.997     73
   1195.22   2.991     70
   1166.08   2.918     57
   1155.40   2.892     68
   1143.34   2.861     38
   1025.54   2.567    730

KBr disk