L-蘋(píng)果酸(97-67-6)質(zhì)譜(MS)
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
|
 |
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
|
|
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