EXACT MASS & RELATIVE ION ABUNDANCE OF SELECTED BROMINATED AROMATIC HYDROCARBONS PBBs 12C12 C12H10-nBrn 13C12
# of Br
Exact Mass
0 154.0783 1 231.9887 233.9867
2 309.8992 311.8972 313.8952
3 387.8097 389.8077 391.8057 393.8037
4 465.7202 467.7182 469.7162 471.7142 473.7122
5 543.6306 545.6286 547.6266 549.6246 551.6226 553.6206
6 621.5411 623.5391 625.5371 627.5351 629.5331 631.5311
7 699.4516 701.4496 703.4476 705.4456 707.4436 709.4416
8 777.3621 779.3601 781.3581 783.3561 785.3541 787.3521 789.3501
9 855.2725 857.2705 859.2685 861.2665 863.2645 865.2625 867.2605 869.2585
10 933.1830 935.1810 937.1790 939.1770 941.1750 943.1730 945.1710 947.1690 949.1670
PBBs PBDEs
Relative Abundance
100 100
Exact Mass
Exact Mass
166.1185 170.0732 244.0290 247.9836
323.9375 327.8921 401.8479 405.8026 PBDEs 12C12 C12H10-nBrnO 13C12
Relative Abundance
100 100
98.7 246.0270 249.9816 98.9 50.9 321.9395 325.8941 50.8 100
100
49.6 325.9355 329.8901 49.7 34.0 399.8499 403.8046 33.9 100
100
98.4 403.8459 407.8006 98.6 32.7 405.8439 409.7986 32.8 17.3 477.7604 481.7151 17.3 67.9 479.7584 483.7131 67.8 100
481.7564 485.7111 100
65.7 483.7544 487.7091 65.8 16.4 485.7524 489.7071 16.5 10.4 555.6709 559.6255 10.4 51.0 557.6689 561.6235 50.9 100
559.6669 563.6215 100
98.3 561.6649 565.6195 98.4 48.5 563.6629 567.6175 48.7 9.7 5.3
565.6609 569.6155 9.8 633.5814 637.5360 5.3
31.2 635.5794 639.5340 31.1 76.4 637.5774 641.5320 76.4 100
639.5754 643.5300 100
73.8 641.5734 645.5280 73.9 29.2 643.5714 647.5260 29.3 3.0
711.4918 715.4465 3.0
20.8 713.4898 717.4445 20.8 61.2 715.4878 719.4425 61.1 100
717.4858 721.4405 100
98.2 719.4838 723.4385 98.3 58.0 721.4818 725.4365 58.1 1.5
789.4023 793.3570 1.5
12.1 791.4003 795.3550 12.1 41.6 793.3983 797.3530 41.5 81.5 795.3963 799.3510 81.5 100
797.3943 801.3490 100
78.6 799.3923 803.3470 78.7 38.7 801.3903 805.3450 38.8 0.9 7.6
867.3128 871.2674 0.9 869.3108 873.2654 7.6
29.7 871.3088 875.2634 29.7 68.0 873.3068 877.2614 68.0 100
875.3048 879.2594 100
98.1 877.3028 881.2574 98.2 64.3 879.3008 883.2554 64.4 27.2 881.2988 885.2534 27.3 0.4 4.3
945.2233 949.1779 0.4 947.2213 951.1759 4.3
19.0 949.2193 953.1739 18.9 49.5 951.2173 955.1719 49.5 85.0 953.2153 957.1699 84.9 100
955.2133 959.1679 100
81.8 957.2113 961.1659 81.9 46.0 959.2093 963.1639 46.0 17.0 961.2073 965.1619 17.1
= polybrominated biphenyls
PBDDs = polybrominated dibenzo-p-dioxins PBDFs
= polybrominated diphenyl ethers = polybrominated dibenzofurans
Accurate masses: 12 C=12.000000, 13 C=13.003355, 1 H=1.007825, 79 Br= 78.918300, 81 Br=80.916300, 16 O=15.994915
Relative abundances of isotopes were determined using the method described in: Pretsch,Clerc,Seibl,Simon, Tables of Spectral Data for Structure Determination of Organic Compounds, Springer-Verlag, 1983. The following natural isotopic abundances were used in all calculations: 12 79Br=50.54%, 81
C=98.89%, 13 Br=49.46%, 16 O=99.759%, 17 O=0.037%, 18 O=0.204%. C=1.11%, 1 H=99.985%, 2 H=0.015%,
Exact Mass
182.1134 260.0239 262.0219 337.9344 339.9324 341.9304 415.8449 417.8429 419.8409 421.8389 493.7553 495.7533 497.7513 499.7493 501.7473 571.6658 573.6638 575.6618 577.6598 579.6578 581.6558 649.5763 651.5743 653.5723 655.5703 657.5683 659.5663 727.4868 729.4848 731.4828 733.4808 735.4788 737.4768 805.3972 807.3952 809.3932 811.3912 813.3892 815.3872 817.3852 883.3077 885.3057 887.3037 889.3017 891.2997 893.2977 895.2957 897.2937 961.2182 963.2162 965.2142 967.2122 969.2102 971.2082 973.2062 975.2042 977.2022
Exact Mass
184.0524 261.9629
341.8714 419.7819 PBDDs 12C12 C12H8-nBrnO2
Relative Abundance
100 100
263.9609 99.1 339.8734 50.8 100
343.8694 49.9 417.7839 33.9 100
499.6903
421.7799 98.7 423.7779 33.0 495.6943 17.3 497.6923 67.8 100
577.6008
501.6883 65.9 503.6863 16.6 573.6048 10.4 575.6028 50.9 100
657.5093
579.5988 98.5 581.5968 48.8 583.5948 9.9 651.5153 5.3 653.5133 31.1 655.5113 76.3 100
735.4198
659.5073 73.9 661.5053 29.4 729.4258 3.0 731.4238 20.8 733.4218 61.1 100
815.3282
737.4178 98.4 739.4158 58.2 807.3362 1.5 809.3342 12.1 811.3322 41.5 813.3302 81.4 100
817.3262 78.7 819.3242 38.9
13C12
Exact Mass
Exact Mass
196.0927 168.0575 274.0032 245.9680
353.9116 325.8765 431.8221 403.7869 PBDFs 12C12 C12H8-nBrnO 13C12
Relative Abundance
100 100
276.0012 247.9660 98.9 351.9136 323.8785 50.8 100
355.9096 327.8745 49.7 429.8241 401.7889 33.9 100
511.7306 483.6954
433.8201 405.7849 98.6 435.8181 407.7829 32.8 507.7346 479.6994 17.3 509.7326 481.6974 67.8 100
589.6411 561.6059
513.7286 485.6934 65.8 515.7266 487.6914 16.5 585.6451 557.6099 10.4 587.6431 559.6079 50.9 100
591.6391 563.6039 98.4 593.6371 565.6019 48.7 595.6351 567.5999 663.5555 635.5204
9.8 5.3
669.5495 641.5144
665.5535 637.5184 31.1 667.5515 639.5164 76.4 100
671.5475 643.5124 73.9 673.5455 645.5104 29.3 741.4660 713.4308
3.0 747.4600 719.4248
743.4640 715.4288 20.8 745.4620 717.4268 61.1 100
749.4580 721.4228 98.3 751.4560 723.4208 58.1 819.3765 791.3413
1.5 827.3685 799.3333
821.3745 793.3393 12.1 823.3725 795.3373 41.5 825.3705 797.3353 81.5 100
829.3665 801.3313 78.7 831.3645 803.3293 38.8
Exact Mass
180.0978 258.0083 260.0063 335.9187 337.9167 339.9147 413.8292 415.8272 417.8252 419.8232 491.7397 493.7377 495.7357 497.7337 499.7317 569.6502 571.6482 573.6462 575.6442 577.6422 579.6402 647.5606 649.5586 651.5566 653.5546 655.5526 657.5506 725.4711 727.4691 729.4671 731.4651 733.4631 735.4611 803.3816 805.3796 807.3776 809.3756 811.3736 813.3716 815.3696
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