魯米諾(521-31-3)質(zhì)譜(MS)
InChI:InChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,10,12)(H,11,13)
InChIKey: HWYHZTIRURJOHG-UHFFFAOYSA-N
Smiles:C1(=O)C2=C(C(N)=CC=C2)C(=O)NN1
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Mass
MS-NW-8505
5-amino-2,3-dihydro-1,4-phthalazinedione
C8H7N3O2 (Mass of molecular ion: 177)
Source Temperature: 240 °C
Sample Temperature: 280 °C
Direct, 75 eV
27.0 1.3
28.0 7.7
29.0 1.3
37.0 1.5
38.0 2.7
39.0 6.2
40.0 1.2
41.0 3.0
43.0 1.1
44.0 2.7
45.5 2.2
48.0 3.6
50.0 2.2
51.0 3.0
52.0 5.3
53.0 1.6
60.0 1.3
61.0 1.3
62.0 2.7
63.0 6.6
64.0 10.8
65.0 16.6
66.0 3.3
73.5 1.3
74.0 1.1
75.0 4.6
76.0 3.0
77.0 2.6
78.0 1.7
79.0 1.4
88.5 1.0
89.0 1.3
90.0 3.9
91.0 41.6
92.0 13.8
93.0 2.9
103.0 2.5
104.0 3.6
105.0 2.4
106.0 1.2
116.0 1.4
117.0 1.8
118.0 1.2
119.0 58.6
120.0 9.5
133.0 1.3
143.0 1.3
147.0 3.1
148.0 2.0
162.0 3.2
177.0 100.0
178.0 10.1
179.0 1.0
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C8 H7 N3 O2
|
0.038 g : 0.5 ml DMSO-d6
|
| 5-amino-2,3-dihydro-1,4-phthalazinedione
|
 |
Assign. Shift(ppm)
A 11.2
B 7.490
C 7.36
D 6.999
E 6.939
|
Hz ppm Int.
4484.46 11.221 86
3005.76 7.521 63
3002.10 7.512 590
2998.07 7.502 105
2994.04 7.492 1000
2990.56 7.483 118
2986.35 7.473 718
2983.05 7.465 95
2939.46 7.356 191
2801.35 7.010 749
2800.43 7.008 931
2797.14 6.999 99
2793.84 6.991 792
2792.92 6.989 855
2781.20 6.960 94
2777.90 6.951 756
2776.99 6.949 832
2769.84 6.931 739
2768.74 6.928 771
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| 1H NMR |
89.56 MHz |
| C8 H7 N3 O2
|
0.041 g : 0.5 ml DMSO-d6
|
| 5-amino-2,3-dihydro-1,4-phthalazinedione
|
|
Assign. Shift(ppm)
A 7.479
B 7.00
C 6.95
D 6.42
|
Hz ppm Int.
679.06 7.583 341
671.25 7.495 628
663.31 7.407 618
631.31 7.050 375
630.19 7.037 759
628.31 7.016 86
627.50 7.007 91
625.75 6.987 638
624.56 6.974 473
623.63 6.964 519
622.44 6.950 475
619.38 6.916 84
617.69 6.897 485
616.50 6.884 387
575.00 6.421 1000