TABLE 1.

Characterization of in vivo metabolites of eggplant green calyx compounds 1–5 by HPLC/ESI-IT-TOF-MS.

No	RT (min)	Formula	HR-MS [M + H]+			(+)ESI-MSn(m/z)	Metabolic reaction	Plasma	Urine	Feces	Liver
			Measured	Predicted	Δ (ppm)
1 a	6.50	C17H17NO3	284.3278	284.3291	−4.5	MS2 [284]: 163,147,137,106	N-trans-p-coumaroyltyramine	−	++	++	+
1-M1	4.26	C17H17NO4	300.3278	300.3285	−2.3	MS2 [300]: 163,137	+OH	−	+	++	+
1-M2 a	5.65	C18H19NO4	314.3522	314.3551	−9.2	MS2 [314]: 177,163,137	+OH + CH3 (N-trans-p-feruloyltyramine)	−	+	+	+
1-M3	5.71	C17H17NO6S	364.3910	364.3923	−3.5	MS2 [364]: 284,147	+Sul	+	+	+	−
1-M4	5.78	C17H17NO7S	380.3954	380.3917	9.7	MS2 [380]: 342,300,163	+Sul + OH	−	+	+	−
1-M5 b	5.96	C23H25NO9	460.4543	460.4532	2.3	MS2 [460]: 284	+GluA	+	+	++	−
						MS3 [284]: 163,147,137
1-M6 b	6.08	C23H25NO12S	540.5098	540.5164	6.2	MS2 [540]: 364	+Sul + GluA	−	+	+	−
						MS3[364]: 284,215,147,137
2 a	5.88	C17H17NO4	300.3262	300.3285	−7.6	MS2 [300]: 153,147	N-trans-p-coumaroyloctopamine	+	+	++	+
2-M1	2.63	C17H17NO5	316.3291	316.3279	3.7	MS2 [316]: 163,152	+OH	+	++	++	+
2-M2	3.13	C17H15NO3	282.3129	282.3132	−1.0	MS2 [282]: 163,135	-H2O	−	++	+	−
2-M3 a	5.41	C18H19NO5	330.3540	330.3545	−1.5	MS2 [330]: 177, 152	+OH + CH3 (‡4)	+	+	−	+
2-M4	5.50	C17H17NO8S	396.3928	396.3911	4.2	MS2 [396]: 316	+Sul + OH	+	+	+	−
						MS3[316]: 163,122
2-M5 b	5.58	C23H25NO10	476.4500	476.4526	−5.4	MS2 [476]: 300, 163,153	+GluA	+	++	−	−
2-M6 b	5.63	C23H25NO13S	556.5148	556.5158	−1.7	MS2 [556]: 380	+Sul + GluA	−	+	+	−
						MS3[380]: 300, 147
3 a	8.83	C17H17NO5	316.3250	316.3279	−9.1	MS2 [316]: 168,147	N-trans-p-coumaroylnoradrenline	+	++	+	+
3-M1	2.01	C17H17NO6	332.3252	332.3273	−6.3	MS2 [332]: 168,163,112	+OH	++	+	+	++
3-M2	3.41	C17H15NO4	298.3120	298.3126	−2.0	MS2 [298]: 150,147	-H2O	−	+	+	−
3-M3	5.12	C18H19NO6	346.3530	346.3539	−2.5	MS2 [346]: 177,168,121	+OH + CH3	++	++	−	+
3-M4	6.09	C17H17NO8S	396.3933	396.3911	5.5	MS2 [396]: 316,168,163,149	+Sul	+	+	+	−
3-M5	7.79	C17H17NO9S	412.3915	412.3905	2.4	MS2 [412]: 332,219,163	+Sul + OH	+	+	−	−
3-M6 b	8.25	C23H25NO11	492.4544	492.4520	4.8	MS2 [492]: 316	+GluA	++	+	−	−
						MS3[316]: 168,147
3-M7 b	8.72	C23H25NO14S	572.5129	572.5152	−4.0	MS2 [572]: 316	+Sul + GluA	++	+	+	−
						MS3[316]: 147
3-M8	8.93	C17H15NO5	314.3119	314.3120	−3.1	MS2 [314]: 166,147,121	-2H	+	+	−	+
4 a	5.81	C18H19NO5	330.3536	330.3545	−2.7	MS2 [330]: 177, 152,121	N-trans-feruloyloctopamine	++	++	+	++
4-M1	3.55	C18H19NO6	346.3511	346.3539	−8.0	MS2 [346]: 177,168	+OH	+	+	+	+
4-M2	4.55	C19H21NO5	344.3827	344.3811	4.6	MS2 [344]: 226,191,177,152	+CH3	++	+	−	+
4-M3	5.15	C18H19NO9S	426.4170	426.4171	−0.2	MS2 [426]: 346	+Sul + OH	−	+	−	−
						MS3 [346]:177,168,152
4-M4 b	5.63	C24H27NO11	506.4762	506.4786	−4.7	MS2 [506]: 330	+GluA	++	+	+	−
						MS3[330]: 177, 121
4-M5 b	5.65	C24H25NO11	504.4621	504.4627	−1.1	MS2 [504]: 328	+GluA-2H	+	+	+	−
						MS3[328]: 177
4-M6 b	5.69	C24H27NO14S	586.5435	586.5418	2.8	MS2 [586]: 320	+Sul + GluA	−	+	−	−
						MS3 [320]: 152,136
5 a	9.46	C16H18O9	355.3167	355.3161	1.6	MS2 [355]: 313	Neochlorogenic acid	−	+	++	+
						MS3 [313]: 191,179,175,163,138
5-M1	3.25	C16H16O8	337.3030	337.3008	6.5	MS2 [337]: 179,163	−H2O	−	++	++	−
5-M2	4.33	C17H20O10	385.3410	385.3420	−2.5	MS2 [385]:355, 191,158	+OH + CH3	+	+	+	+
5-M3	4.39	C17H20O9	369.3451	369.3426	6.7	MS2 [369]: 355,191,163,137	+CH3	+	+	++	+
5-M4	6.40	C16H18O10	371.3152	371.3155	−0.8	MS2 [371]: 355	+OH	−	++	++	+
						MS3 [355]:191
5-M5	8.08	C16H18O12S	435.3799	435.3793	1.3	MS2 [435]: 355	+Sul	+	+	+	−
						MS3 [435]: 355,191,179,163
5-M6	8.16	C16H18O13S	451.3791	451.3787	0.8	MS2 [451]: 381,163	+Sul + OH	−	+	++	−

++, detected at high abundance; +, detected; −, not detected.

^aIdentified by comparing with reference standards.

^bConfirmed by enzyme hydrolysis.