山梨酸甲酯(689-89-4)質(zhì)譜(MS)
InChI:InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
InChIKey: KWKVAGQCDSHWFK-VNKDHWASSA-N
Smiles:C(OC)(=O)/C=C/C=C/C
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Mass
MS-NW-4690
methyl trans,trans-2,4-hexadienoate
C7H10O2 (Mass of molecular ion: 126)
Source Temperature: 260 °C
Sample Temperature: 170 °C
Reservoir, 75 eV
15.0 12.3
18.0 1.8
26.0 2.4
27.0 9.7
28.0 5.3
29.0 3.8
31.0 1.8
37.0 2.3
38.0 6.1
39.0 42.2
40.0 9.2
41.0 59.2
42.0 2.9
43.0 5.0
45.0 1.0
50.0 3.2
51.0 6.1
52.0 2.9
53.0 4.8
54.0 1.0
55.0 7.4
57.0 1.1
59.0 8.5
61.0 1.4
62.0 2.2
63.0 4.0
64.0 1.3
65.0 20.6
66.0 28.4
67.0 100.0
68.0 7.1
69.0 1.6
72.0 3.6
77.0 1.3
79.0 2.2
81.0 2.2
83.0 5.7
84.0 1.0
85.0 1.4
91.0 1.0
93.0 3.0
94.0 4.4
95.0 70.9
96.0 5.8
97.0 2.9
98.0 1.5
111.0 85.0
112.0 5.9
125.0 5.3
126.0 49.2
127.0 4.5
133.0 1.2
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C7 H10 O2
|
0.05 ml : 0.5 ml CDCl3
|
| methyl trans,trans-2,4-hexadienoate
|
 |
Assign. Shift(ppm)
A 7.257
B 6.19
C 6.14
D 5.778
E 3.731
F 1.853
J(A,D)=15.4HZ
J(A,B)=10.0HZ
J(B,C)=15HZ
90MHZ : HSP-05-317
|
Hz ppm Int.
2913.33 7.290 78
2904.54 7.268 30
2903.44 7.265 71
2897.95 7.252 93
2887.94 7.227 73
2475.59 6.195 52
2474.00 6.191 82
2464.84 6.168 142
2461.91 6.161 99
2461.55 6.160 98
2455.81 6.145 102
2449.46 6.130 31
2440.67 6.108 32
2317.26 5.799 102
2316.65 5.797 115
2301.27 5.759 113
1491.09 3.731 1000
742.19 1.858 289
736.33 1.843 337
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| 1H NMR |
89.56 MHz |
| C7 H10 O2
|
0.05 ml : 0.5 ml CDCl3
|
| methyl trans,trans-2,4-hexadienoate
|
|
Assign. Shift(ppm)
A 7.256
B 6.19
C 6.14
D 5.779
E 3.726
F 1.846
400MHZ : HSP-42-188
B AND C WERE CONFIRMED BY LAOCN PROGRAM.
|
Hz ppm Int.
652.94 7.291 32
647.81 7.234 30
637.56 7.119 39
558.00 6.231 49
556.00 6.209 129
555.00 6.197 72
550.75 6.150 79
549.69 6.138 112
547.88 6.118 105
524.63 5.858 75
524.06 5.852 85
509.25 5.687 74
508.63 5.680 63
333.75 3.727 1000
167.81 1.874 189
167.38 1.869 188
166.38 1.858 85
165.25 1.846 135
162.88 1.819 206