TABLE I

Excerpt from the Database; Semi-Volatile Organic Compounds (Gas Chromatography–Mass Spectrometry, GC/MS)^a

RT (Min)	Compound Name	CAS Number	RRF	Target Mass	Q1	Q1 Ratio	Q2	Q2 Ratio	Q3	Q3 Ratio
18.97	Bis(2-ethylhexyl) ether	10143-60-9	1.13	57	71	86	43	37.8	41	36
19.01	4-Hydroxy-3-methylacetophenone	876-02-8	0.413	135	150	39.4	77	27.2	107	18.7
19.03	Cyclopentyl phenyl ketone	5422-88-8	0.758	105	77	36.2	174	24.5	133	15.2
19.05	2,4-Di-tert-butylphenol	96-76-4	0.984	191	206	16.3	192	14.3	57	14
19.07	2-(Decyloxy)ethanol	23238-40-6	0.352	57	85	75.5	71	69.9	43	65
19.08	Tridecanal	10486-19-8	0.281	57	41	86.1	82	81.7	43	81.1
19.08	1,4-Isopropanol acetophenone	54549-72-3	0.557	163	43	66.2	121	15.7	164	11.1
19.08	1-Naphthol	90-15-3	0.53	144	115	87.8	116	41.9	145	11.3
19.08	2-(2-Phenoxyethoxy)ethanol	104-68-7	0.912	45	94	76.5	77	52.4	182	26.3
19.12	Triisobutyl phosphate	126-71-6	0.539	99	57	19.9	155	14.8	41	12.4
19.13	BHT	128-37-0	0.884	205	220	25.6	206	15.5	57	11.5
19.13	Dimethyl isophthalate	1459-93-4	0.557	163	194	24.2	135	23.7	76	11
19.15	N,N-Di-n-butyl-2-chloroacetamide	2567-59-1	0.59	86	120	77.5	156	52	162	34.7
19.17	Cyclododecanone	830-13-7	0.697	55	41	79.8	71	73.3	98	63.1
19.2	2-Phenylphenol	90-43-7	0.676	170	169	75.1	141	33.1	115	23.6
19.2	2,4-Dichlorobenzoic acid	50-84-0	0.581	173	175	64.4	190	56.1	192	36.5
19.21	2,6-Dichlorobenzoic acid	50-30-6	0.119	173	175	65.2	190	52.1	192	34.1
19.22	Methyl laurate	111-82-0	0.833	74	87	63.5	43	21.3	55	21.1
19.22	2-Naphthol	135-19-3	0.571	144	115	56	116	13.3	145	11.2
19.24	4-(Diethoxymethyl)benzaldehyde	81172-89-6	0.728	163	135	69.6	79	27.6	77	19.1
19.24	Tri(propylene glycol) butyl ether Isomer I	55934-93-5	0.636	59	117	23	57	17.6	41	17.1
19.25	Pentaerythritol	115-77-5	0.123	57	70	69.8	42	58	41	43.6
19.27	Ethyl paraben	120-47-8	0.378	121	138	21.5	166	20.4	93	14
19.28	Methyl 2,5-dihydroxybenzoate	2150-46-1	0.443	136	168	38.1	108	31.6	137	21.3
19.3	Bibenzyl	103-29-7	0.835	91	182	29.7	65	12	92	7.5
19.3	2,6-Dimethoxybenzaldehyde	3392-97-0	0.556	166	76	90.7	165	60.1	107	55.2
19.32	2,5-Dichlorobenzoic acid	50-79-3	0.119	173	190	93.8	175	64.4	192	62.1
19.32	Tri(propylene glycol) butyl ether Isomer II	55934-93-5	0.636	59	117	23.4	41	16.8	57	16.5
19.33	Ethyl 4-ethoxybenzoate	23676-09-7	0.862	121	149	54.7	194	38	138	28.7
19.34	1-Phenyl-1,4-pentanedione	583-05-1	0.532	105	77	37.1	161	22.3	133	12
19.35	3-(4-tert-Butylphenyl)-2-methylpropanal	80-54-6	0.748	189	147	41.8	131	32.3	117	24.3
19.36	4-Nitrophenol	100-02-7	0.183	139	65	55.6	109	47.5	39	24.5
19.4	Tri(propylene glycol) butyl ether Isomer III	55934-93-5	0.636	59	117	23.4	57	18.8	41	17.8
19.43	Di-n-butyl maleate	105-76-0	0.437	99	57	42	117	37.3	41	21.1
19.5	1-Naphthylamine	134-32-7	0.672	143	115	41.5	116	18.9	144	11.7
19.5	3,5-Di-tert-butylphenol	1138-52-9	0.872	191	57	55.6	206	24.6	192	14.4
19.52	2-Hydroxyethyl salicylate	87-28-5	0.334	120	121	47.2	92	40.3	164	36.2
19.52	2,4-Dinitrotoluene	121-14-2	0.367	165	89	64.2	63	40.1	90	22.7
19.53	Methyl 2,6-dimethoxybenzoate	2065-27-2	0.746	165	107	30.2	196	26.8	150	23.4
19.58	Dimethyl ester of nonanedioic acid	1732-10-1	0.783	55	152	96.3	74	75.6	83	66.1

↵a Compounds present in the Database, including unidentified compounds, are listed by retention time (RT) and the Database contains Relative Response Factors (RRFs, comparted to the response of 2-Fluorobiphenyl), the target nominal mass, and mass spectral information. For ease of presentation, specific target and qualifier ions (Q1, Q2, and Q3) with their respective qualifier/target ratios are summarized instead of full spectral data. Note that the Database was generated using unit resolution single quadrupole-based technology. If sample data is acquired using a different detector technology, such as ToF or Orbitrap, the ion ratios may change.