α-Lipoic Acid(1077-28-7) MS
Product Nameα-Lipoic Acid
CAS1077-28-7
Molecular FormulaC8H14O2S2
Molecular Weight206.33
InChIInChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
InChIKey AGBQKNBQESQNJD-UHFFFAOYSA-N
SmilesS1CCC(CCCCC(O)=O)S1
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MassMS-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
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H14 O2 S2 0.043 g : 0.5 ml CDCl3 DL-1,2-dithiolane-3-valeric acid 
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
in CDCl3
KBr disc
nujol mull
