1,2-苯并[A]蒽(56-55-3)質(zhì)譜(MS)
InChI:InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H
InChIKey: DXBHBZVCASKNBY-UHFFFAOYSA-N
Smiles:C12=CC=CC=C1C=CC1C2=CC2C(=CC=CC=2)C=1
-
Mass
MS-NW-0110
benz(a)anthracene
C18H12 (Mass of molecular ion: 228)
Source Temperature: 140 °C
Sample Temperature: 0 °C
Direct, 75 eV
41.0 1.2
63.0 1.1
69.0 2.4
74.0 1.1
75.0 1.0
81.0 1.1
87.0 1.3
88.0 1.7
99.0 1.1
100.0 3.3
101.0 4.5
112.0 2.3
112.5 1.6
113.0 6.3
113.5 1.6
114.0 8.0
114.5 1.7
150.0 1.1
200.0 3.0
201.0 1.6
202.0 3.1
224.0 4.0
225.0 3.3
226.0 19.1
227.0 6.4
228.0 100.0
229.0 20.1
230.0 2.1
400 MHz in CDCl3
90 MHz in CDCl3
-
| 1H NMR |
399.65 MHz |
| C18 H12
|
0.021 g : 0.5 ml CDCl3
|
| benz(a)anthracene
|
 |
Assign. Shift(ppm)
A 9.128
B 8.798
C 8.323
D 8.093
E 8.010
F 7.819
G 7.752
J 7.652
K 7.60
L 7.60
M 7.53
N 7.53
J(B,J)=8.0HZ. J(F,L)=7.7HZ.
J(F,J)=1.6HZ. J(G,K)=9.0HZ.
|
Hz ppm Int.
3648.07 9.129 695
3520.39 8.809 360
3519.78 8.808 354
3515.87 8.798 39
3512.33 8.789 376
3511.72 8.787 370
3326.29 8.324 875
3243.16 8.116 42
3242.19 8.113 41
3241.70 8.112 39
3239.38 8.106 245
3238.89 8.105 237
3236.08 8.098 228
3234.74 8.094 220
3234.13 8.093 215
3232.30 8.088 144
3231.45 8.086 181
3230.59 8.084 242
3229.74 8.082 291
3229.25 8.081 280
3227.17 8.075 79
3225.46 8.071 44
3224.61 8.069 38
3206.79 8.024 255
3206.30 8.023 250
3205.32 8.021 202
3204.59 8.019 166
3203.61 8.017 128
3201.78 8.012 225
3199.95 8.007 240
3197.14 8.000 293
3196.66 7.999 281
3194.34 7.993 69
3193.73 7.992 68
3192.87 7.990 62
3129.88 7.832 345
3128.30 7.828 341
3125.98 7.822 55
3125.37 7.821 52
3125.00 7.820 52
3122.19 7.813 429
3120.61 7.809 424
3116.09 7.798 31
3103.52 7.766 465
3099.61 7.756 40
3099.24 7.755 37
3094.48 7.743 625
3088.87 7.729 31
3067.63 7.676 202
3066.16 7.673 215
3064.09 7.667 36
3063.35 7.666 37
3060.55 7.659 384
3059.20 7.655 401
3058.11 7.652 252
3054.81 7.644 48
3052.49 7.638 376
3050.90 7.634 331
3047.73 7.626 38
3046.14 7.623 37
3041.50 7.611 1000
3040.16 7.608 541
3036.74 7.599 77
3033.69 7.591 722
3032.96 7.590 869
3032.59 7.589 871
3028.56 7.579 73
3026.61 7.574 257
3025.39 7.571 227
3022.95 7.564 34
3020.02 7.557 51
3019.41 7.556 38
3017.58 7.551 141
3015.50 7.546 104
3013.31 7.540 773
3012.70 7.539 728
3010.86 7.534 486
3008.91 7.529 606
3007.45 7.526 575
3005.62 7.521 480
3003.54 7.516 756
3003.17 7.515 715
3000.85 7.509 109
2998.90 7.504 146
2997.19 7.500 35
2996.46 7.498 42
-
| 1H NMR |
89.56 MHz |
| C18 H12
|
0.021 g : 0.5 ml CDCl3
|
| benz(a)anthracene
|
|
Assign. Shift(ppm)
A 9.118
B 8.786
C 8.315
D 8.21 to 7.89
E 7.89 to 7.40
|
Hz ppm Int.
816.69 9.119 388
792.19 8.846 125
791.81 8.842 120
789.56 8.816 112
789.19 8.812 107
786.50 8.782 67
786.13 8.778 66
783.50 8.749 124
782.50 8.738 150
744.69 8.315 432
741.88 8.284 30
729.50 8.146 102
729.00 8.140 100
726.19 8.109 117
723.88 8.083 92
723.00 8.073 135
722.25 8.065 163
720.75 8.048 117
719.88 8.038 186
719.38 8.033 198
718.50 8.023 168
716.19 7.997 141
715.56 7.990 130
712.44 7.955 154
712.06 7.951 147
709.13 7.918 44
708.50 7.911 44
705.06 7.873 107
703.00 7.850 94
699.25 7.808 230
695.75 7.769 249
692.06 7.728 169
690.50 7.710 433
687.50 7.677 330
684.75 7.646 470
683.13 7.628 481
681.38 7.609 751
677.75 7.568 1000
675.75 7.546 252
674.50 7.532 490
671.31 7.496 312
668.13 7.461 533
664.88 7.424 47
664.50 7.420 48