Ascorbic Acid(50-81-7) MS
Product NameAscorbic Acid
CAS50-81-7
Molecular FormulaC6H8O6
Molecular Weight176.12
InChIInChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
InChIKey CIWBSHSKHKDKBQ-JLAZNSOCSA-N
SmilesOC1=C(O)C(=O)O[C@@H]1[C@H](CO)O
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MassMS-IW-3282 L-ascorbic acid C6H8O6 (Mass of molecular ion: 176)
Source Temperature: 170 °C Sample Temperature: 190 °C Direct, 75 eV
15.0 3.2 18.0 3.3 19.0 2.5 26.0 1.3 27.0 3.9 28.0 3.0 29.0 15.0 30.0 4.3 31.0 12.0 39.0 2.1 41.0 2.6 42.0 7.9 43.0 28.3 44.0 10.0 45.0 7.2 47.0 1.0 53.0 2.1 54.0 4.0 55.0 6.8 56.0 2.8 57.0 3.6 58.0 8.4 59.0 6.6 60.0 3.1 61.0 17.9 68.0 1.0 69.0 6.4 70.0 11.4 71.0 11.7 72.0 3.7 73.0 6.3 74.0 1.6 76.0 4.2 84.0 2.2 85.0 18.1 86.0 1.1 87.0 5.8 88.0 3.6 89.0 2.0 91.0 5.5 98.0 1.3 99.0 1.0 100.0 5.4 101.0 8.1 102.0 4.5 115.0 1.6 116.0 100.0 117.0 4.8 118.0 1.2 119.0 13.8 130.0 1.0 145.0 1.5 176.0 6.8
400 MHz in DMSO-d6
90 MHz in D2O
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1H NMR 399.65 MHz C6 H8 O6 0.049 g : 0.5 ml DMSO-d6 L-ascorbic acid 
Assign. Shift(ppm)
A *1 11.03 B *1 8.31 C *1 4.86 D 4.721 E 3.733 F *2 3.45 G *2 3.43 J(D,E)=1.5HZ J(F,G)=10.5HZ J(E,F)=6.4HZ J(E,G)=7.9HZ
Hz ppm Int.4409.64 11.034 112 3320.62 8.309 81 1940.92 4.857 52 1912.54 4.786 32 1911.93 4.785 32 1911.16 4.783 31 1910.71 4.781 31 1887.51 4.723 988 1885.99 4.720 1000 1500.09 3.754 133 1498.72 3.751 134 1492.31 3.735 321 1490.94 3.731 222 1485.90 3.719 167 1484.53 3.715 169 1389.47 3.477 66 1383.06 3.461 103 1378.94 3.451 561 1377.11 3.446 533 1372.68 3.435 432 1369.17 3.426 429 1366.58 3.420 118 1358.64 3.400 77
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1H NMR 89.56 MHz C6 H8 O6 0.041 g : 0.5ml D2O L-ascorbic acid Assign. Shift(ppm)
A 4.94 C 4.06 D 3.76 J(A,C)=1.9HZ. J(C,D)=7.3HZ. THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.443.50 4.952 814 441.63 4.932 848 372.81 4.163 100 371.00 4.143 87 367.19 4.100 145 365.56 4.082 293 363.69 4.061 212 359.94 4.019 223 358.06 3.998 226 339.63 3.793 890 339.19 3.788 1000 333.50 3.724 512 332.38 3.712 534
in D2O
KBr disc
nujol mull
REDUCTION WITH K-TERT-BUTOXIDE IN DMSO
