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97-67-6

L-苹果酸(97-67-6)质谱(MS)

产品名称:L-苹果酸

CAS:97-67-6

分子式:C4H6O5

分子量: 134.09

InChI:InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

InChIKey: BJEPYKJPYRNKOW-REOHCLBHSA-N

Smiles:C(O)(=O)[C@@H](O)CC(O)=O

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    Mass

    MS-NW-0232          
    L-(-)-malic acid
    C4H6O5              (Mass of molecular ion:    134)
    

       Source Temperature: 200 °C
       Sample Temperature:   0 °C
       Direct, 75 eV
    

          14.0       4.4
          15.0      13.2
          17.0       1.4
          18.0       3.9
          19.0      17.9
          25.0       1.8
          26.0       8.2
          27.0      24.2
          28.0       4.9
          29.0      32.4
          30.0       2.1
          31.0       3.6
          41.0       3.3
          42.0      30.9
          43.0     100.0
          44.0      23.4
          45.0      37.4
          46.0       2.9
          47.0      10.9
          53.0       3.1
          54.0       1.9
          55.0       9.5
          60.0      12.3
          69.0       2.8
          71.0      71.7
          72.0      18.7
          73.0       1.8
          88.0       3.7
          89.0      54.6
          90.0       5.8
          99.0       1.4
    

90 MHz in D2O

400 MHz in DMSO-d6

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    1H NMR 89.56 MHz
    C4 H6 O5 0.038 g : 0.5 ml D2O
    L-(-)-malic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    B 4.598 C *1 2.91 D *1 2.86 J(B,C)=5.3HZ J(B,D)=6.2HZ J(C,D)=-17.0HZ THE SOLVENT SIGNAL REMOVED.

         Hz     ppm     Int.
    

        417.81   4.666    322
        412.56   4.607    401
        411.56   4.596    442
        406.38   4.538    372
        261.56   2.921   1000
        256.56   2.865    657
        255.13   2.849    627
    

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    1H NMR 399.65 MHz
    C4 H6 O5 0.039 g : 0.5 ml DMSO-d6
    L-(-)-malic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.4 B 5.5 C 4.270 D *1 2.618 E *1 2.455

         Hz     ppm     Int.
    

       4963.26  12.420    116
       1712.79   4.286    727
       1708.21   4.275    822
       1705.10   4.267    892
       1700.33   4.255    770
       1058.15   2.648    658
       1053.39   2.636    684
       1042.40   2.609    995
       1037.64   2.597    970
        991.48   2.481   1000
        983.60   2.462    970
        975.91   2.442    660
        968.03   2.423    661
    

in D2O

in DMSO-d6

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KBr disc

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nujol mull

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4880 A,200 M,powder

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