Table 1.

Varied components putatively identified from soybean and Sojae semen praeparatum products in both positive and negative ion modes.

Ionization Mode	Compound No.	tR a (min)	Molecular Formula	Mass (Da)	Ion Species	Mean Measured Mass (Da)	Mass Accuracy (ppm)	Assigned Identity	References
Positive	1	0.93	C12H18N6O6	342.1288	[M + K]+	381.0907	−0.4	/ b	– c
	2	0.93	C18H32O16	504.1690	[M + K]+	543.1474	−1.9	Raffinose	[33]
	3	0.95	C24H42O21	666.2213	[M + K]+	705.2045	−1.2	Stachyose	[33]
	4	1.44	C13H15N3O5	293.1012	[M + NH4]+	311.1328	−2.2	/ b	− c
	5	3.86	C14H14N2O5	290.0903	[M + H]+	291.0955	−4.6	N−(3−Indolylacetyl)−dl−aspartic acid	− c
	6	4.81	C21H20O9	416.1107	[M + H]+	417.1307	0.8	Daidzin	[37]
	7	5.14	C22H22O10	446.1213	[M + H]+	447.1429	−0.3	Glycitin	[37]
	8	5.89	C21H20O10	432.1057	[M + H]+	433.1266	0.9	Genistin	[37]
	9	6.03	C24H22O12	502.1111	[M + H]+	503.1335	−0.6	6″−O−malonyldaidzin	[37]
	10	6.04	C25H24O13	532.1217	[M + H]+	533.1451	−1.3	6″−O−malonylglycitin	[37]
	11	6.44	C23H22O10	458.1213	[M + H]+	459.1435	−0.2	6″−O−acetyldaidzin	[37]
	12	6.51	C24H24O11	488.1319	[M + H]+	489.1535	−1.0	6″−O−acetylglycitin	[37]
	13	6.57	C24H22O13	518.1060	[M + H]+	519.1285	−0.8	6″−O−malonylgenistin	[37]
	14	7.00	C15H10O4	254.0579	[M + H]+	255.0726	0.9	Daidzein	[37]
	15	7.05	C23H22O11	474.1162	[M + H]+	475.1379	−1.0	6″−O−acetylgenistin	[37]
	16	7.17	C16H12O5	284.0685	[M + H]+	285.0840	0.3	Glycitein	[37]
	17	7.69	C7H16N4O2	188.1268	[M + H + H2O]+	207.1452	−3.9	Methylarginine	− c
	18	7.80	C15H10O5	270.0528	[M + H]+	271.0680	1.0	Genistein	[37]
	19	11.94	C21H45N9O6	519.3493	[M + H]+	520.3534	1.0	/ b	− c
	20	13.29	C18H32O3	296.2710	[M + H]+	297.2517	−3.9	Dimorphecolic acid	− c
	21	13.77	C23H44O2	352.3336	[M + H]+	353.2797	0.1	/ b	− c
	22	14.61	C18H30O2	278.2246	[M + H]+	279.2408	−0.4	α−Linolenic acid	[34]
	23	14.76	C23H46O2	354.3492	[M + H] +	355.2950	0.8	/ b	− c
	24	15.62	C18H32O2	280.2402	[M + H]+	281.2567	0.7	Linoleic acid	[34]
	25	15.70	C18H34O2	282.2559	[M + H + CH3OH]+	315.2915	0.6	Oleic acid	[34]
	26	16.01	C21H40O2	324.3023	[M + H + CH3OH]+	357.3101	2.9	/ b	− c
	27	16.67	C16H32O2	256.2402	[M + H]+	257.2565	−0.3	Palmitic acid	[34]
	28	17.04	C18H36O2	284.2715	[M + H]+	285.3050	−0.8	Stearic acid	[34]
Negative	29	0.92	C12H18N6O6	342.1288	[M + HCOO]−	387.1623	1.7	/ b	− c
	3	0.95	C24H42O21	666.2213	[M + HCOO]−	711.3077	1.3	Stachyose	[33]
	30	1.05	C30H32N6O9	620.2220	[M – H − H2O]−	601.2133	−1.1	/ b	− c
	31	3.12	C16H18N6	294.1582	[M − H]−	293.1552	−1.4	/ b	− c
	32	3.21	C6H14O6	182.0790	[M + CH3COO]−	241.0915	0.8	Sorbitol	[35]
	5	3.85	C14H14N2O5	290.0903	[M − H]−	289.1078	−1.3	N−(3−Indolylacetyl)−dl−aspartic acid	− c
	6	4.81	C21H20O9	416.1107	[M + HCOO]−	461.1650	0.2	Daidzin	[37]
	33	5.64	C18H10N2O6	350.0528	[M − H]−	349.0451	−2	/ b	− c
	8	5.89	C21H20O10	432.1057	[M + HCOO]−	477.1629	−2.5	Genistin	[37]
	34	6.15	C18H4N6	304.0497	[M + CH3COO]−	363.0635	−0.5	/ b	− c
	11	6.42	C23H22O10	458.1213	[M + HCOO]−	503.1805	−2.3	6″−O−acetyldaidzin	[37]
	35	6.47	C13H10O6	262.0466	[M − H]−	261.0400	2.4	/ b	− c
	36	6.68	C19H6N6O3	366.0490	[M − H]−	365.0430	−1.3	/ b	− c
	15	7.04	C23H22O11	474.1162	[M + HCOO]−	519.1784	2.3	6″−O−acetylgenistin	[37]
	16	7.15	C16H12O5	284.0685	[M − H]−	283.0969	2.1	Glycitein	[37]
	37	7.91	C18H18O10	394.0895	[M + HCOO]−	439.0878	−2.0	/ b	− c
	38	10.83	C31H50N2O9	594.3505	[M − H]−	593.3490	−0.6	/ b	− c
	39	11.29	C19H36O3	312.2654	[M – H − H2O]−	293.2483	1.7	/ b	− c
	40	11.66	C32H48N6O5	596.3675	[M − H]−	595.3613	1.9	/ b	− c
	41	12.06	C17H36N8O5	432.2798	[M − H]−	431.2728	0.1	/ b	− c
	42	12.54	C34H68O2	508.3389	[M − H]−	507.3340	0.1	Gheddic acid	[36]
	43	12.58	C19H38O2	298.2861	[M − H]−	297.2814	4.0	Nonadecanoic acid	− c
	44	13.57	C18H42N10O	414.3543	[M + HCOO]−	459.3520	−1.3	/ b	− c
	45	15.55	C12H28N8O6	380.2121	[M − H]−	379.2049	−2.6	/ b	− c

^a t_R, retention time; ^b Not assigned; ^c No reference.