褪黑素(73-31-4)質(zhì)譜(MS)
分子式:C13H16N2O2
分子量: 232.28
InChI:InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
Smiles:C(NCCC1C2=C(NC=1)C=CC(OC)=C2)(=O)C
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Mass
MS-NW-7348
N-acetyl-5-methoxytryptamine
C13H16N2O2 (Mass of molecular ion: 232)
Source Temperature: 170 °C
Sample Temperature: 150 °C
Direct, 75 eV
30.0 5.2
39.0 1.0
43.0 5.5
51.0 1.3
63.0 2.0
76.0 1.0
77.0 2.0
89.0 3.7
90.0 3.4
91.0 1.1
102.0 1.7
103.0 1.6
115.0 1.4
116.0 2.6
117.0 11.1
118.0 1.9
128.0 1.3
129.0 1.9
130.0 4.7
131.0 1.2
142.0 1.0
144.0 2.7
145.0 17.5
146.0 3.4
147.0 1.0
158.0 10.5
159.0 4.0
160.0 100.0
161.0 11.5
162.0 1.2
172.0 2.2
173.0 98.6
174.0 13.0
175.0 1.4
189.0 1.5
232.0 27.1
233.0 4.1
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C13 H16 N2 O2
|
0.040 g : 0.5 ml CDCl3
|
| N-acetyl-5-methoxytryptamine
|
 |
Assign. Shift(ppm)
A 8.37
B 7.248
C 7.028
D 6.984
E 6.860
F 5.70
G 3.845
J 3.571
K 2.926
L 1.916
|
Hz ppm Int.
3346.80 8.375 41
3346.31 8.374 41
2900.88 7.259 165
2892.46 7.238 162
2810.30 7.032 130
2807.86 7.026 135
2792.24 6.987 119
2789.92 6.981 117
2747.07 6.874 96
2744.63 6.868 88
2738.16 6.852 87
2735.84 6.846 79
2280.88 5.708 30
2280.27 5.706 30
2279.91 5.705 30
2279.30 5.704 30
1542.48 3.860 41
1536.99 3.846 1000
1437.26 3.597 58
1430.54 3.580 148
1424.44 3.565 151
1417.85 3.548 64
1176.27 2.944 107
1169.56 2.927 204
1162.72 2.910 98
765.87 1.917 904
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| 1H NMR |
89.56 MHz |
| C13 H16 N2 O2
|
0.043 g : 0.5 ml CDCl3
|
| N-acetyl-5-methoxytryptamine
|
|
Assign. Shift(ppm)
A 8.35
B 7.234
C 7.03
D 6.98
E 6.863
F 5.71
G 3.842
J 3.564
K 2.926
L 1.911
|
Hz ppm Int.
653.50 7.297 96
653.06 7.292 91
644.69 7.199 152
644.19 7.193 143
630.56 7.041 98
628.38 7.017 137
626.00 6.990 108
623.75 6.965 103
618.94 6.911 110
616.44 6.883 77
610.19 6.814 66
607.81 6.787 51
344.06 3.842 1000
322.75 3.604 109
316.63 3.536 122
310.50 3.467 61
268.06 2.994 104
261.44 2.920 169
254.63 2.844 67
171.19 1.912 839