154-87-0

Cocarboxylase(154-87-0) MS

Molecular FormulaC12H19N4O7P2S.Cl

Molecular Weight460.77

InChIInChI=1S/C12H18N4O7P2S.ClH/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H

InChIKey YXVCLPJQTZXJLH-UHFFFAOYSA-N

Smiles[Cl-].S1C([H])=[N+](C([H])([H])C2=C([H])N=C(C([H])([H])[H])N=C2N([H])[H])C(C([H])([H])[H])=C1C([H])([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H]

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Cocarboxylase(154-87-0) MS
Mass

MS-NW-2137          
thiamin pyrophosphate chloride
C12H19ClN4O7P2S     (Mass of molecular ion:    460)

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

      14.0       1.3
      15.0       5.0
      16.0      16.1
      17.0      23.8
      18.0      67.4
      26.0       3.6
      27.0      10.4
      28.0       9.6
      29.0       3.2
      30.0       4.7
      31.0       7.4
      32.0       2.3
      33.0       2.0
      34.0       5.4
      35.0       5.3
      36.0      49.2
      37.0       3.0
      38.0      16.4
      39.0      16.0
      40.0       7.1
      41.0      17.3
      42.0      23.2
      43.0       6.3
      44.0       5.3
      45.0      30.7
      46.0       1.6
      47.0       2.7
      50.0       2.7
      51.0       4.9
      52.0       6.7
      53.0      13.5
      54.0       7.2
      55.0       6.4
      56.0       1.3
      57.0       1.3
      58.0      23.0
      59.0      15.4
      60.0       1.7
      61.0       1.1
      63.0       1.9
      64.0       1.4
      65.0       6.8
      66.0       2.8
      67.0       2.2
      68.0       3.2
      69.0       6.0
      70.0       4.1
      71.0      14.1
      72.0       5.3
      73.0       1.3
      78.0       1.4
      79.0       2.3
      80.0       6.0
      81.0       4.9
      82.0       1.5
      83.0       3.0
      84.0       3.2
      85.0      26.0
      86.0       5.2
      87.0       2.3
      92.0       2.8
      93.0       1.4
      94.0       2.2
      96.0       1.4
      97.0      24.2
      98.0      17.1
      99.0       4.8
     100.0       2.1
     106.0       1.1
     107.0       1.0
     109.0       1.8
     110.0       1.2
     111.0       1.3
     112.0     100.0
     113.0      35.8
     114.0       7.0
     115.0       1.7
     120.0       2.1
     121.0       1.4
     122.0       9.2
     123.0       5.6
     124.0       8.6
     125.0      54.7
     126.0       7.3
     127.0       5.1
     133.0       1.1
     137.0       1.4
     138.0       8.0
     139.0       3.7
     140.0       1.4
     141.0       1.0
     143.0      30.2
     144.0       2.5
     145.0       2.0
     147.0       2.9
     148.0       1.8
     153.0       1.0
     160.0       1.0
     161.0      12.8
     162.0       6.7
     163.0       1.5
     174.0       1.1
     175.0       1.0
     200.0       1.0
     233.0       1.1
     241.0       1.0
     242.0       2.9
     245.0       3.7
     246.0       5.7
     247.0       1.3
     264.0       1.5

400 MHz in D2O

Cocarboxylase(154-87-0) MS

¹H NMR	399.65 MHz
C₁₂ H₁₉ Cl N₄ O₇ P₂ S	0.028 g : 0.5 ml D₂O
thiamin pyrophosphate chloride

    Assign.     Shift(ppm)

      A             9.679
      B             7.955
      C             5.569
      D             4.209
      E             3.338
      F     *1      2.629
      G     *1      2.557
     
     SOLVENT PEAK REMOVED

     Hz     ppm     Int.

   3868.56   9.680    263
   3179.47   7.956    235
   2231.90   5.585     26
   2225.80   5.570    341
   1691.28   4.232     59
   1685.33   4.218    126
   1679.53   4.203    129
   1673.58   4.188     60
   1338.65   3.350    103
   1337.43   3.347     94
   1333.47   3.337    170
   1327.82   3.323    103
   1050.87   2.630   1000
   1044.77   2.615     25
   1044.01   2.613     22
   1021.88   2.557    869

in D2O