Table 1. Summary of Optimized MRM Transitions Used for Quantifying S-Marker Compounds.

	window	Rt	quantification transition			confirmation transition
S-markers	(±Rt min)	(min)	precursor ion (m/z)	product ion (m/z)	CEb (eV)	precursor ion (m/z)	product ion (m/z)	CEb (eV)
BT	4.00–10.00	6.77	134	89	20	134	69	20
2-MBTa	4.00–10.00	9.03	147	77	30	147	69	30
3-MBT	4.00–10.00	9.32	147	77	40	147	69	30
2,4-DMBT	10.00–12.00	11.60	162	161	20	162	128	40
2,6-DMBTa	10.00–12.00	11.73	162	161	20	162	147	30
2,5,7-TMBTa	12.00–17.00	13.73	176	161	20	176	128	40
2,3,4-TMBT	12.00–17.00	15.71	176	161	20	176	175	40
DBT-d8	17.00–21.00	19.44	192	146	30	192	160	40
DBT	17.00–21.00	19.52	184	139	30	184	152	20
Phen	17.00–21.00	20.12	178	176	30	178	152	40
4-MDBT	21.00–23.00	21.60	198	197	30	198	165	30
4,6-DMDBT	23.00–25.00	23.41	212	197	20	212	211	40
2,4-DMDBT	23.00–25.00	23.57	212	211	20	212	197	40
2,8-DMDBTa	23.00–25.00	23.87	212	197	40	212	211	50
1,4-DMDBT	23.00–25.00	24.37	212	211	20	212	197	40
3,6/2,6-DMDBTa	23.00–25.00	24.48	212	197	30	212	211	30
2,4,7-TMDBT	25.00–30.00	26.13	226	211	20	226	225	40
4,6-DEDBT	25.00–30.00	26.79	240	210	20	240	225	40
BNT-2,1a	30.00–45.50	31.22	234	202	30	234	189	40
BNT-1,2	30.00–45.50	31.61	234	202	40	234	189	30
BNT-2,3a	30.00–45.50	32.04	234	202	30	234	189	40

^aCompounds optimized in this study.

^bCollision energy.