Evaluation of Comprehensive 2D Gas Chromatography-Time-of-Flight Mass Spectrometry for 209 Chlorinated Biphenyl Congeners in Two Chromatographic Runs

Table 3

GC Elution (1D Mode) and MS “Ortho Effect” of the Forty-six Penta CBs.

Elution Order	IUPAC #	Structure Ring1 : Ring 2	RT sec^a	“Ortho Effect” %^b
1	104	246 : 26	3550	10
2	96	236 : 26	3814	13 h
3	103	246 : 25	3864	38 h
4	100	246 : 24	3939	31
5	94	235 : 26	3952	50
6	102	245 : 26	4030	36
7	98	246 : 23	4077	51
8	93	2356 : 2	4093	59
9	88	2346 : 2	4127	48
10	95	236 : 25	4136	46 h
11	121	246 : 35	4155	6 h
12	91	236 : 24	4217	42 h
13	92	235 : 25	4343	49
14	89	234 : 26	4353	51
15	84	236 : 23	4360	63
16	90	235 : 24	4404 c	42
17	101	245 : 25	4407 c	29
18	113	236 : 35	4421	7 h
19	99	245 : 24	4460	20 h
20	119	246 : 34	4543 d	3 h
21	83	235 : 23	4546 d	69 h
22	125	345 : 26	4558 e	7 h
23	86	2345 : 2	4560 e	44 h
24	112	2356 : 3	4562 e	6 h
25	108	2346 : 3	4584	4
26	97	245 : 23	4603	38 h
27	116	23456	4653	6 h
28	87	234 : 25	4712	41 h
29	117	2356 : 4	4744	4 h
30	115	2346 : 4	4752 f	3
31	111	235 : 35	4757 f	3
32	85	234 : 24	4767	33 h
33	110	236 : 34	4818 g	3 h
34	120	245 : 35	4822 g	3
35	82	234 : 23	4915	54 h
36	124	345 : 25	5068	5 h
37	107	234 : 35	5106	3
38	123	345 : 24	5118	3
39	109	235 : 34	5128	3
40	106	2345 : 3	5134	3
41	118	245 : 34	5186	1
42	122	345 : 23	5246	4
43	114	2345 : 4	5290	3
44	105	234 : 34	5469	1
45	127	345 : 35	5552	2
46	126	345 : 34	5906	3

^a: Values rounded off from Table 2.
^b: Most abundant ions of isotope clusters of ([M-Cl]/[M]) ×100%.
c, d, e, f, g: Groups of isomers with separations of 5 sec or less.
h: “Ortho effect” used with the elution order can distinguish these nearest neighbors.
h: From groups c, d, e, f, g, these coeluters can be distinguished using the “ortho effect.”