α-Lipoic Acid

Mass

MS-NW-2277          
DL-1,2-dithiolane-3-valeric acid
C8H14O2S2           (Mass of molecular ion:    206)

   Source Temperature: 170 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       1.2
      17.0       2.8
      18.0      12.8
      26.0       2.6
      27.0      23.5
      28.0       4.9
      29.0      15.9
      31.0       2.0
      32.0       5.0
      33.0       4.5
      34.0      12.6
      36.0       2.4
      38.0       1.7
      39.0      23.1
      40.0       3.4
      41.0      54.7
      42.0       4.3
      43.0      20.7
      44.0       2.4
      45.0      27.0
      46.0       6.0
      47.0       6.7
      50.0       1.6
      51.0       3.3
      52.0       1.8
      53.0      12.1
      54.0       6.1
      55.0      50.8
      56.0       3.4
      57.0      10.8
      58.0       5.0
      59.0       9.1
      60.0       8.9
      61.0       5.9
      62.0       1.2
      63.0       1.7
      64.0       6.9
      65.0       5.3
      66.0       3.1
      67.0      26.6
      68.0       6.2
      69.0       5.0
      70.0       1.0
      71.0       7.7
      72.0       2.2
      73.0       9.2
      74.0       1.9
      76.0       1.8
      77.0       4.9
      78.0       2.6
      79.0      18.4
      80.0       9.2
      81.0     100.0
      82.0       9.4
      83.0       3.5
      84.0       1.6
      85.0      11.6
      86.0       3.6
      87.0      12.7
      88.0       1.0
      89.0       1.2
      91.0       3.9
      92.0       1.1
      93.0       5.5
      94.0       2.7
      95.0      63.2
      96.0       6.7
      97.0       6.2
      98.0       1.5
      99.0      13.2
     100.0       2.8
     101.0       1.8
     103.0       1.6
     105.0      19.8
     106.0       1.5
     107.0       2.1
     109.0       1.4
     110.0       2.3
     111.0       2.2
     112.0       2.0
     113.0      15.3
     114.0       2.0
     115.0       1.2
     118.0       1.0
     119.0       2.9
     120.0       1.0
     121.0       2.8
     122.0       1.7
     123.0      62.7
     124.0       9.3
     125.0       1.2
     126.0       1.3
     127.0       8.5
     128.0       2.7
     137.0       1.0
     140.0       1.9
     141.0      11.5
     142.0       1.2
     155.0      14.3
     156.0       1.7
     160.0       2.9
     173.0      12.3
     174.0       2.1
     188.0       2.1
     206.0      63.2
     207.0       6.8
     208.0       6.5

Assign. Shift(ppm) A 11. B 3.577 C *1 3.184 D *1 3.125 E *2 2.470 F 2.379 G *2 1.918 J 1.75 to 1.65 K 1.55 to 1.43 J(C,D)=-11.0HZ. J(D,E)=J(D,G)=6.9HZ. J(E,G)=-12.8HZ. ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   1443.72   3.613     68
   1437.49   3.597    183
   1435.48   3.592     89
   1431.08   3.581    191
   1429.06   3.576    206
   1424.67   3.565     85
   1422.84   3.561    199
   1416.43   3.545     77
   1286.93   3.221    108
   1286.56   3.220     94
   1281.62   3.207    115
   1281.07   3.206    115
   1279.78   3.203    118
   1279.42   3.202    108
   1275.94   3.193    251
   1275.39   3.192    241
   1274.47   3.189    147
   1273.92   3.188    121
   1270.44   3.179    260
   1270.08   3.178    252
   1268.79   3.175    279
   1268.43   3.174    240
   1263.48   3.162    252
   1262.93   3.161    238
   1259.27   3.151    332
   1252.31   3.134    634
   1248.28   3.124    155
   1245.53   3.117    356
   1241.32   3.107    298
   1234.54   3.090    162
   1002.84   2.510    120
    997.52   2.496    129
    996.24   2.493    206
    990.93   2.480    220
    990.20   2.478    218
    984.70   2.464    204
    984.34   2.464    208
    983.60   2.462    248
    978.11   2.448    214
    977.01   2.445    150
    971.52   2.431    118
    958.69   2.399    537
    951.37   2.381   1000
    944.04   2.363    683
    783.04   1.960    120
    776.08   1.942    301
    770.22   1.928    151
    769.12   1.925    310
    763.25   1.910    289
    762.16   1.908    144
    756.48   1.893    281
    749.52   1.876    108
    703.18   1.760     32
    702.26   1.758     41
    695.48   1.741    129
    693.65   1.736     64
    689.99   1.727    185
    688.34   1.723    180
    686.69   1.719    240
    684.13   1.712    250
    680.46   1.703    371
    679.18   1.700    354
    677.72   1.696    215
    675.88   1.692    363
    672.95   1.684    397
    671.31   1.680    330
    669.47   1.676    233
    668.01   1.672    238
    666.91   1.669    256
    665.44   1.666    153
    663.80   1.661    262
    662.33   1.658    242
    658.67   1.649     77
    656.65   1.644    115
    654.45   1.638    128
    653.35   1.635     69
    630.64   1.578     38
    625.15   1.565     51
    621.48   1.556     30
    619.47   1.551     35
    617.64   1.546    100
    615.81   1.541     64
    611.78   1.531    112
    607.93   1.522    148
    605.91   1.517     81
    602.62   1.508    176
    600.42   1.503    194
    596.94   1.494     98
    593.46   1.485    139
    591.99   1.482    173
    587.78   1.471     85
    585.22   1.465     94
    584.67   1.463     93
    583.02   1.459     97
    578.99   1.449     52
    576.06   1.442     54
    569.65   1.426     31