Table 1.

Retention time (t_R), Chemical Abstracts Service (CAS) number, molecular formula, and identification of 153 volatile compounds in rats in vivo after oral administration of Asari Radix et Rhizoma (ARR) powder or decoction by headspace solid-phase microextraction gas chromatography mass spectrometry (HS–SPME–GC–MS).

No. a	Name of Compounds	CAS b	tR (min)	MW c	Formula	RI d	Identification e
M1	α-Pinene	80-56-8	3.785	136	C10H16	1021	MS, RI
M2	Camphene	79-92-5	4.375	136	C10H16	1060	MS, RI
M3	β-Pinene	127-91-3	4.955	136	C10H16	1099	MS, RI, REF
M4	Sabinene	3387-41-5	5.175	136	C10H16	1110	MS, RI
M5	3-Carene	13466-78-9	5.700	136	C10H16	1135	MS, RI,
M6	β-Myrcene	123-35-3	6.080	136	C10H16	1154	MS, RI
M7	d-4-Carene	29050-33-7	6.405	136	C10H16	1170	MS, RI
M8	Limonene	138-86-3	6.830	136	C10H16	1191	MS, RI, REF
M9	Eucalyptol	470-82-6	7.095	154	C10H18O	1203	MS, RI
M10	o-Cymene	527-84-4	8.630	134	C10H14	1267	MS, RI
M11	Terpinolene	586-62-9	8.895	136	C10H16	1279	MS, RI
M12	Tridecane	629-50-5	9.217	184	C13H28	1293	MS, RI, REF
M13	Acetoin	513-86-0	9.328	88	C4H8O2	1298	MS, RI
M14	p-Cymenene	1195-32-0	12.885	132	C10H12	1433	MS, RI
M15	cis-Limonene oxide	13837-75-7	13.135	152	C10H16O	1441	MS, RI
M16	cis-4-Thujanol	15537-55-0	13.795	154	C10H18O	1462	MS, RI
M17	2-Nonen-4-one	32064-72-5	14.270	140	C9H16O	1477	MS, RI
M18	α-Copaene	3856-25-5	14.485	204	C15H24	1485	MS, RI
M19	Pentadecane	629-62-9	14.953	212	C15H32	1500	MS, RI
M20	dl-Camphor	76-22-2	15.305	152	C10H16O	1507	MS, RI
M21	1-Pentadecene	13360-61-7	16.070	210	C15H30	1523	MS, RI
M22	Eucarvone	503-93-5	17.060	150	C10H14O	1543	MS, REF
M23	l-Aristolene	6831-16-9	17.560	204	C15H24	1553	MS, RI
M24	Isopulegol	89-79-2	17.720	154	C10H18O	1556	MS, RI
M25	β-Copaene	18252-44-3	18.115	204	C15H24	1565	MS, RI
M26	Bornyl acetate	76-49-3	18.305	196	C12H20O2	1568	MS, RI
M27	1(10)-Aristolene	17334-55-3	18.760	204	C15H24	1577	MS, RI
M28	Fenchol	1632-73-1	18.920	154	C10H18O	1581	MS, RI
M29	Thymol methyl ether	1076-56-8	19.390	164	C11H16O	1590	MS, RI
M30	l-Aristolene isomer		19.650	204	C15H24	1596	MS
M31	β-Cyclocitral	432-25-7	20.510	152	C10H16O	1610	MS, RI
M32	Methyl benzoate	93-58-3	20.816	136	C8H8O2	1615	MS, RI
M33	l-Menthol	2216-51-5	21.220	156	C10H20O	1621	MS, RI
M34	δ-Guaiene	3691-11-0	21.535	204	C15H24	1626	MS, RI
M35	Umbellulone	24545-81-1	21.815	150	C10H14O	1630	MS, RI
M36	l-Pinocarveol	547-61-5	23.120	152	C10H16O	1651	MS, RI
M37	Estragole	140-67-0	23.905	148	C10H12O	1663	MS, RI, REF
M38	Isomenthol	490-99-3	24.295	156	C10H20O	1670	MS, RI
M39	Verbenol	473-67-6	24.570	152	C10H16O	1674	MS, RI
M40	Eucarvone isomer		24.990	150	C10H14O	1680	MS
M41	Verbenone	80-57-9	25.240	150	C10H14O	1684	MS, RI
M42	α-Terpineol acetate	80-26-2	25.300	196	C12H20O2	1685	MS, RI
M43	4-Ethylbenzaldehyde	4748-78-1	25.830	134	C9H10O	1693	MS, RI
M44	Borneol	507-70-0	25.875	154	C10H18O	1692	MS, RI
M45	Phellandral	21391-98-0	26.415	154	C10H18O	1703	MS, RI
M46	Piperitone	89-81-6	26.610	152	C10H16O	1706	MS, RI
M47	β-Cyclogeraniol	472-20-8	26.960	154	C10H18O	1711	MS
M48	l-Carvone	2244-16-8	27.270	150	C10H14O	1716	MS, RI
M49	Berbenone	80-57-9	28.190	150	C10H14O	1730	MS, RI
M50	trans-Piperitol	16721-39-4	29.165	154	C10H18O	1745	MS, RI
M51	cis-Piperitol	16721-38-3	29.485	154	C10H18O	1750	MS, RI
M52	Methyl benzeneacetate	101-41-7	29.955	150	C9H10O2	1758	MS, RI
M53	Myrtenol	515-00-4	31.910	152	C10H16O	1788	MS, RI
M54	6-Methyl-2-hepten-4-one	49852-35-9	32.060	126	C8H14O	1790	MS
M55	3,4-Dimethylbenzaldehyde	5973-71-7	32.061	134	C9H10O	1790	MS, RI
M56	Cuparene	16982-00-6	32.520	202	C15H22	1797	MS, RI
M57	cis-Sabinol	3310-02-9	32.645	152	C10H16O	1799	MS, RI
M58	Anethol	104-46-1	33.265	148	C10H12O	1815	MS, RI
M59	cis-Carveol	1197-06-4	34.050	152	C10H16O	1835	MS, RI
M60	3,5-Dimethoxytoluene	4179-19-5	34.260	152	C9H12O2	1840	MS, RI, REF
M61	p-Cymen-8-ol	1197-01-9	34.660	150	C10H14O	1851	MS, RI
M62	2,3-Dimethyldecahydronaphthalene	1008-80-6	34.995	166	C12H22	1859	MS
M63	Guaiacol	90-05-1	35.000	124	C7H8O2	1860	MS, RI
M64	Safrole	94-59-7	35.108	162	C10H10O2	1862	MS, RI, REF
M65	Benzyl alcohol	100-51-6	35.662	108	C7H8O	1877	MS, RI
M66	Verbenone isomer		36.215	150	C10H14O	1891	MS
M67	Verbenone isomer		36.360	150	C10H14O	1895	MS
M68	2-Phenylethanol	60-12-8	36.725	122	C8H10O	1906	MS, RI
M69	Agarospirol	1460-73-7	37.365	222	C15H26O	1928	MS
M70	3,4-Methylenedioxyanisole	7228-35-5	37.450	152	C8H8O3	1931	MS
M71	Isosafrole isomer		37.575	162	C10H10O2	1936	MS
M72	Creosol	93-51-6	38.108	138	C8H10O2	1954	MS, RI
M73	2-Allyl-1,4-dimethoxybenzene	19754-22-4	38.535	178	C11H14O2	1968	MS
M74	Thymoquinone	490-91-5	38.880	164	C10H12O2	1980	MS
M75	Methyleugenol isomer		39.055	178	C11H14O2	1986	MS
M76	6-Allyl-o-cresol	3354-58-3	39.435	148	C10H12O	2000	MS
M77	2,4-Dimethylanisole	6738-23-4	39.485	136	C9H12O	2002	MS
M78	p-Methoxybenzaldehyde	123-11-5	39.630	136	C8H8O2	2008	MS, RI
M79	Methyleugenol	93-15-2	39.715	178	C11H14O2	2011	MS, RI, REF
M80	o-Methylphenol	95-48-7	39.730	108	C7H8O	2012	MS, RI
M81	Isosafrole	120-58-1	39.925	162	C10H10O2	2020	MS, RI
M82	2,3,5-Trimethoxytoluene	38790-14-6	40.415	182	C10H14O3	2040	REF
M83	3,4,5-Trimethoxytoluene	6443-69-2	40.610	182	C10H14O3	2048	MS, RI, REF
M84	3,4,5-Trimethoxybenzoic acid	118-41-2	40.780	212	C10H12O5	2055	MS
M85	Globulol	51371-47-2	40.910	222	C15H26O	2061	MS, RI
M86	1,2,4-Trimethoxybenzene	135-77-3	41.430	168	C9H12O3	2083	MS, RI
M87	E-Isocroweacin	194609-21-7	41.755	192	C11H12O3	2096	MS
M88	Dihydroeugenol	2785-87-7	41.970	166	C10H14O2	2106	MS, RI
M89	Spathulenol	6750-60-3	42.110	220	C15H24O	2112	MS, RI
M90	Dihydroeugenol isomer		42.190	166	C10H14O2	2116	MS
M91	Viridiflorol	552-02-3	42.310	222	C15H26O	2122	MS, RI
M92	Patchoulol	5986-55-0	43.065	222	C15H26O	2157	MS, RI
M93	Eugenol	97-53-0	43.250	164	C10H12O2	2166	MS, RI, REF
M94	1,2,4-Trimethoxybenzene isomer		43.565	168	C9H12O3	2181	MS
M95	4-Methoxysafrole	18607-93-7	43.745	192	C11H12O3	2189	MS, RI
M96	m-Eugenol	501-19-9	43.780	164	C10H12O2	2191	MS, RI
M97	2,4,5-Trimethoxybenzoic acid	490-64-2	43.815	212	C10H12O5	2192	MS
M98	Thymol	89-83-8	43.850	150	C10H14O	2194	MS, RI
M99	p-Methoxypropiophenone	121-97-1	43.910	164	C10H12O2	2197	MS
M100	Bulnesol	22451-73-6	44.010	222	C15H26O	2202	MS, RI
M101	α-Bisabolol	515-69-5	44.200	222	C15H26O	2212	MS, RI
M102	2-Aminoacetophenone	551-93-9	44.232	135	C8H9NO	2214	MS, RI
M103	α-Eudesmol	473-16-5	44.325	222	C15H26O	2219	MS, RI
M104	Piperonal	120-57-0	44.340	150	C8H6O3	2219	MS, RI
M105	Isothymol	499-75-2	44.390	150	C10H14O	2222	MS, RI
M106	α-Cadinol	481-34-5	44.435	222	C15H26O	2225	MS, RI
M107	Elemicin	487-11-6	44.505	208	C12H16O3	2228	MS, RI, REF
M108	3,4,5-Trimethoxytoluene isomer		44.765	182	C10H14O3	2242	MS
M109	Methoxyeugenol isomer		44.870	194	C11H14O3	2248	MS
M110	Isospathulenol	88395-46-4	44.935	220	C15H24O	2251	MS, RI
M111	cis-Isoeugenol	5912-86-7	45.080	164	C10H12O2	2258	MS, RI
M112	β-Asarone	5273-86-9	45.180	208	C12H16O3	2264	MS, RI, REF
M113	1,2,4-Trimethoxybenzene isomer		45.360	168	C9H12O3	2273	MS
M114	1,2,3,4-Tetramethoxybenzene	21450-56-6	45.590	198	C10H14O4	2286	MS, RI
M115	1,2,4-Trimethoxybenzene isomer		46.360	168	C9H12O3	2334	MS
M116	3,4-Methylenedioxyacetophenone	3162-29-6	46.400	164	C9H8O3	2337	MS
M117	Chavicol	501-92-8	46.605	134	C9H10O	2350	MS, RI
M118	1,2,4-Trimethoxybenzene isomer		46.670	168	C9H12O3	2355	MS
M119	Kaurene	34424-57-2	46.785	272	C20H32	2362	MS, RI
M120	Methylvanillin	120-14-9	47.240	166	C9H10O3	2394	MS, RI
M121	Methoxyeugenol isomer		47.304	194	C11H14O3	2398	MS
M122	3,4-Methylenedioxypropiophenone	28281-49-4	47.395	178	C10H10O3	2405	MS, REF
M123	Apiol	523-80-8	47.510	222	C12H14O4	2415	MS, RI
M124	Amilfenol	80-46-6	47.560	164	C11H16O	2418	MS
M125	6-Allyl-2-methylphenol	3354-58-3	47.755	148	C10H12O	2435	MS
M126	Methoxyeugenol isomer		47.835	194	C11H14O3	2441	MS
M127	Kakuol isomer		47.895	194	C10H10O4	2446	MS
M128	Mellein	1200-93-7	48.255	178	C10H10O3	2475	MS, RI
M129	2,4-Dimethoxyacetophenone	829-20-9	48.345	180	C10H12O3	2483	MS
M130	2,6-Dimethoxyacetophenone	2040-04-2	48.585	180	C10H12O3	2503	MS
M131	1-(3,4-Methylenedioxyphenyl)-propane-1-ol	6890-30-8	48.777	180	C10H12O3	2521	MS
M132	Piperonol	495-76-1	48.928	152	C8H8O3	2534	MS
M133	Methoxyeugenol isomer		48.935	194	C11H14O3	2534	MS
M134	3-Methoxy-5-methylphenol	3209-13-0	48.985	138	C8H10O2	2538	MS, RI
M135	2′,4′-Dimethoxypropiophenone	831-00-5	49.045	194	C11H14O3	2544	MS
M136	4,6-Dimethoxy-phthalide	58545-97-4	49.065	194	C10H10O4	2546	MS
M137	Methoxyeugenol	6627-88-9	49.069	194	C11H14O3	2547	MS, RI
M138	Kakuol	18607-90-4	49.295	194	C10H10O4	2567	MS, REF
M139	2′,4′-Dimethoxy-3′-methylpropiophenone isomer		49.690	208	C12H16O3	2602	MS
M140	Xanthoxylin	90-24-4	49.760	196	C10H10O4	2608	MS
M141	3,4-Methylenedioxyphenyl-1-propanal	30830-55-8	49.915	178	C10H10O3	2620	MS
M142	2′,4′-Dimethoxy-3′-methylpropiophenone isomer		50.226	208	C12H16O3	2645	MS
M143	3,4,5-Trimethoxyphenyl-2-propanone	16603-18-2	50.270	224	C12H16O4	2648	MS
M144	4-(Dimethoxymethyl)-1,2-dimethoxybenzene	59276-33-4	50.615	212	C11H16O4	2676	MS
M145	Propioveratrone	1835-04-7	50.740	194	C11H14O3	2686	MS
M146	2′,4′-Dimethoxypropiophenone	831-00-5	50.760	194	C11H14O3	2687	MS
M147	Dihydromethyleugenol	5888-52-8	51.135	180	C11H16O2	2714	MS
M148	2′,4′-Dimethoxy-3′-methylpropiophenone	77942-13-3	51.435	208	C12H16O3	2734	MS
M149	1-Hydroxy-2-(prop-2-enyl)-4,5- methylenedioxybenzene	19202-23-4	51.670	178	C10H10O3	2750	MS
M150	3-(2,4,6-Trimethoxyphenyl)-2-butanone	26537-69-9	51.850	238	C13H18O4	2761	MS
M151	1,2-Dimethoxy-4-(1,2-dimethox yethyl)-benzene	477884-01-8	52.195	226	C12H18O4	2785	MS
M152	1-Hydroxy-2-(prop-2-enyl)-4,5- methylenedioxybenzene isomer		52.665	178	C10H10O3	2814	MS
M153	Syringic acid	530-57-4	55.055	198	C9H10O5	2934	MS

^a Compounds identified in feces, urine, blood, and eight organ samples (brain, heart, lung, spleen, liver, kidney, stomach, and small intestine) are sorted by retention time (t_R), and their polarity increases with prolonged retention time. ^b CAS: Chemical Abstracts Service. ^c MW: molecular weight. ^d RI: calculated based on C₇–C₃₀ saturated alkanes. ^e Identification: MS: searching mass spectra in NIST 11 (version 2011, National Institute of Standards and Technology, USA) library embedded in GC–MS workstation (GCMS solutions, version 2.71, Shimadzu, Kyoto, Japan); RI: comparing retention index (RI) and mass spectra with literature; REF: comparing retention time and mass spectra with reference compounds.