Table 1. Identification of New Coformulants by Unknown Analyses in PPPs^a,^b.

					characteristic ions		fragment ions
no.	compound name	molecular formula	retention time	adduct	theoretical mass	mass error (ppm)	theoretical mass	molecular formula	mass error (ppm)	commercial productb	level of confidence
1	N-lauryldiethanolamine	C16H35NO2	21.04	[M + H]+						all except for P15 and P16	1
							256.2635	C16H34NO	2.532
2	diethylene glycol n-butyl ether	C8H18O3	1.86	[M + H]+	163.1325	–2.261	73.0648	C4H9O	7.764	P2, P6, P7, P13	2
3	9,12-octadecadienamide	C18H33NO	1.97	[M + H]+	280.2627	–2.340	81.0699	C6H9	5.589	P1–P7	2
							95.0855	C7H11	3.503
							109.1012	C8H13	0.761
							245.2264	C18H29	–1.988
4	oleic acid	C18H34O2	1.43	[M – H]−	281.2484	–0.696	279.2330	C18H31O2	3.879	P1, P2, P8, P9, P13, P15, P17, P20	2
5	2-amino-1,3,4-octadecanetriol	C18H39NO3	19.83	[M + H]+	318.3000	–0.953	300.2897	C18H38NO2	–2.51	all except for P8 and P12	2
6	palmitoleoylglycine	C18H33NO3	1.94	[M + H]+	312.2524	–1.862	292.2271	C18H30NO2	4.087	P3, P6	2
							294.2428	C18H32NO2	5.214
7	dodecyl 4-methylbenzenesulfonate	C19 H32O3S	1.27	[M – H]−	339.1996	–0.863	79.9574	SO3	–2.578	P6, P7	2
							183.0121	C8H7O3S	–2.561
8	2-bromo-4,5,6,7-tetraiodo-1H-benzimidazole	C7HBrI4N2	2.41	[M + H – H2O]+	682.5444	–3.613				P3, P6, P7, P12, P14	4
			19.98	[M + H]+	700.5551	–3.388
9	4-octylbenzenesulfonic acid	C14H22O3S	1.31	[M – H]−	269.1215	3.784	79.9574	O3S–	–5.204	P2, P3, P6, P7	2
10	diethoxyethylamine	C6H15NO2	2.61	[M + H]+	134.1174	–0.532				P1, P3–P7	4
11	linoleic acid	C18H32O2	1.45	[M – H]−	279.2327	–0.820	261.2224	C18H29O	3.705	P2, P3, P7	2
12	octyl 4-methylbenzenesulfonate	C15H24 O3S	1.31	[M – H]−	283.1371	–0.691	79.9574	SO3	–1.702	P2, P3, P6, P7	2
13	palmitamide	C16 H34NO	2.87	[M + H]+	256.2635	–2.619	88.0757	C4H10NO	3.628	All except for P3, P4, P6, P7, P12	1
							102.0913	C5H12NO	1.660
14	phenyl 1-pentadecanesulfonate	C21H36O3S	1.28	[M – H]−	367.2308	–1.138	183.0121	C8H7O3S	2.452	P2, P3, P6, P7	2
15	1-acetyl-1-cyclohexene	C8H12O	1.69	[M + NH4]+	142.1222	–3.310	95.04914	C6H7O	3.457	P3, P7	2
							71.04914	C4H7O	8.003
16	N-(20-amino-4-{3-[(octylsulfonyl)amino]propyl}-4,8,12,17-tetraazaicos-1-yl)-1-octanesulfonamide	C35H79N7O4S2	20.28	[M + H]+	726.5709	0.161				P3, P6, P7	4
17	2-(2-(2-(dodecyloxy)-ethoxy)-ethoxy)-acetamide	C18 H37 N O4	2.53	[M + H]+	332.2786	–2.273	70.04132	C4H6O	7.657	P1–P7	2
							97.10198	C7H13	2.503
18	C16 phytosphingosine	C16H35 NO3	2.69	[M + H]+	290.2682	–2.513	74.0600	C3H8ON	7.285	P1–P7, P15–P20	2
							122.0812	C4H12O3N	–0.244
							242.2478	C15H32ON	–2.440
19	diethanolamine	C4H11NO2	7.77	[M + H]+	106.0864	1.422	88.0757	C4H10NO	6.580	P1–P7	2
20	1-dibutylamino-3-methoxy-propan-2-ol	C12H27NO2	19.27	[M + H]+	218.2110	–2.200	106.0863	C4H12O2N	1.742	P1–P7	2
							200.2009	C12H26ON	–1.853
21	3,6,9,12-tetraoxaoctacosan-1-ol	C24H50O5	20.34	[M + NH4]+	436.3987	–2.377	89.0597	C4H9O2	5.209	P1–P7, P12	2
							133.0859	C6H13O3	–1.133
22	linoleamide	C18H33NO	18.50	[M + H]+	280.2629	–2.210	81.0699	C6H9	4.849	P1–P14	2
							95.0855	C7H11	2.346
							109.1012	C8H13	0.394
							263.2369	C16H29N3	1.598

^aCompounds in bold were confirmed with their analytical standard.

^bCommercial product abbreviation indicated in Section 2.1.