碘代硫代乙酰膽堿(1866-15-5)質(zhì)譜(MS)
分子式:C7H16INOS
分子量: 289.18
InChI:InChI=1S/C7H16NOS.HI/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
InChIKey: NTBLZMAMTZXLBP-UHFFFAOYSA-M
Smiles:[N+](C)(C)(C)CCSC(=O)C.[I-]
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Mass
MS-NW-0305
acetylthiocholine iodide
C7H16INOS (Mass of molecular ion: 289)
Source Temperature: 200 °C
Sample Temperature: 210 °C
Direct, 75 eV
15.0 7.0
27.0 1.4
28.0 1.3
29.0 1.2
30.0 3.2
41.0 1.6
42.0 7.9
43.0 8.4
44.0 4.9
45.0 1.8
55.0 1.5
56.0 2.5
57.0 2.6
58.0 100.0
59.0 4.5
60.0 2.1
61.0 1.2
69.0 1.1
70.0 1.4
71.0 4.7
72.0 2.9
103.0 1.3
104.0 1.0
127.0 10.2
128.0 2.7
139.0 1.3
140.0 1.3
141.0 4.3
142.0 32.6
147.0 1.2
400 MHz in D2O
90 MHz in D2O
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| 1H NMR |
399.65 MHz |
| C7 H16 I N O S
|
0.037 g : 0.5 ml D2O
|
| acetylthiocholine iodide
|
 |
Assign. Shift(ppm)
A 3.497
B 3.308
C 3.218
D 2.429
90MHZ : HSP-05-508
|
Hz ppm Int.
1406.74 3.520 42
1401.49 3.507 36
1399.54 3.502 41
1398.56 3.500 42
1394.90 3.491 41
1390.38 3.479 75
1329.35 3.327 56
1325.07 3.316 29
1321.04 3.306 41
1319.58 3.302 31
1312.87 3.286 39
1286.01 3.218 1000
970.70 2.429 689
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| 1H NMR |
89.56 MHz |
| C7 H16 I N O S
|
0.042 g : 0.5 ml D2O
|
| acetylthiocholine iodide
|
|
Assign. Shift(ppm)
A 3.49
B 3.35
C 3.215
D 2.429
400MHZ : HSP-44-103
|
Hz ppm Int.
317.06 3.541 28
313.31 3.499 33
310.44 3.467 59
308.06 3.440 86
306.88 3.427 102
302.38 3.377 89
302.06 3.373 90
299.13 3.340 47
298.81 3.337 47
296.94 3.316 31
296.13 3.307 31
295.19 3.297 29
288.00 3.216 1000
281.88 3.148 24
217.63 2.430 703