Table 1.

Identification of the twenty chemical constituents in XDKMT

No.	t R (min)	MS (m/z)		MS2 (m/z)	MS3 (m/z)	Identification	Plant source
		ESI+	ESI−
1	3.5	118 (59) [M+H]+	–	118@40:	–	Betaine	a
		235 (100) [2M+H]+		59 (100) [M+H−N(CH3)3]+
				58 (86) [M+H−HOAc]+
2	4.0	144 (100) [M+H]+	–	144@40:	–	Stachydrine
		287 (87) [2M+H]+		98 (32) [M+H−HCOOH]+
				84 (100) [M+H−HOAc]+
				58 (53) [M+H−C4H6O2]+
3	24.8	–	353 (74) [M−H]−	353@25:	353@25→191@35:	Chlorogenic acid	b
			399 (53) [M+HCOO−]−	191 (100) [M−H−C9H6O3]−	173 (34) [M−H−C9H6O3−H2O]−
			707 (100) [2M−H]−	179 (6) [M−H−C7H10O5]−	127 (46) [M−H−C9H6O3−H2O−HCOOH]−
					85 (44) [M−H−C9H6O3−H2O−HCOOH−C2H2O]−
4	30.1	357 (5) [M+H]+	401 (100) [M+HCOO−]−	401@30:	401@30→179@20:	Gentiopicroside	c
				355 (61) [M−H]−	161 (84) [M−H−C10H8O3−H2O]−
				225 (28) [M+HCOO−−C10H8O3]−
				179 (100) [M−H−C10H8O3]−
5	40.6	449 (100) [M+H]+	447 (85) [M−H]−	449@35:	447@30→285@48:	Luteolin-7-O-β-D-glucoside	b
				287 (100) [M+H−Glc]+	241 (63) [M−H−Glc−CO2]−
				447@30:
				285 (100) [M−H−Glc]−
6	42.9	–	515 (100) [M−H]−	515@30:	515@30→353@35:	Isochlorogenic acid B	b
				353 (100) [M−H−C9H6O3]−	191 (32) [M−H−2C9H6O3]−
					179 (100) [M−H−C9H6O3−C7H10O5]−
					173 (79) [M−H−2C9H6O3−H2O]−
7	44.4	433 (100) [M+H]+	431 (100) [M−H]−	433@25:	433@25→271@43:	Cosmosiin	b
			863 (80) [2M−H]−	271 (100) [M+H−Glc]+	225 (8) [M+H−Glc−H2O−CO]+
				431@35:	153 (15) [M+H−Glc−H2O−2CO−CO2]+
				269 (100) [M−H−Glc]−
8	46	463 (100) [M+H]+	–	463@25:	463@25→301@38:	Diosmetin-7-O-β-D-glucoside	b
				301 (100) [M+H−Glc]+	286 (71) [M+H−Glc−CH3]+
9	52.8	–	285 (100) [M−H]−	285@50:	285@50→241@55:	Luteolin	b
				241 (50) [M−H−CO2]−	213 (77) [M−H−CO2−CO]−
				175 (32) [M−H−C3O2−C2H2O]−	197 (88) [M−H−2CO2]−
10	54.7	–	781 (100) [M−H]−	781@35:	781@35→739@40:	Trifloroside	c
				739 (69) [M−H−C2H2O]−	697 (70) [M−H−2C2H2O]−
				619 (100) [M−H−Glc]−
				577 (41) [M−H−C2H2O−Glc]−
11	57	271 (100) [M+H]+	269 (100) [M−H]−	269@50:	269@50→225@55:	Apigenin	b
			315 (31) [M+HCOO−]−	225 (100) [M−H−CO2]−	197 (47) [M−H−CO2−CO]−
					181 (100) [M−H−2CO2]−
12	57.9	301 (100) [M+H]+	–	301@40:	301@40→286@45:	Diosmetin	b
				286 [M+H−CH3]+	258 (100) [M+H−CH3−CO]+
13	60.9	–	843 (100) [M−H]−	843@35:	843@35→681@40:	(1S, 5R, 9R)-scabraside	c
				801 (56) [M−H−C2H2O]−	639 (100) [M−H−Glc−C2H2O]−
				681 (100) [M−H−Glc]−	621 (16) [M−H−Glc−C2H2O−H2O]−
				639 (27) [M−H−C2H2O−Glc]−
14	61.4	621 (74) [M+H]+	619 (100) [M−H]−	619@35:	619@35→577@40:	(1S, 5R, 9R)-deglucosyltrifloroside	c
		643 (100) [M+Na]+		577 (100) [M−H−C2H2O]−	535 (100) [M−H−2C2H2O]−
15	62.4	–	498 (100) [M−H]−	498@55:	–	Tauroursodeoxycholic acid	f
			997 (67) [2M−H]−	480 (52) [M−H−H2O]−
				432 (100) [M−H−H2SO2]−
				414 (43) [M−H−H2SO2−H2O]−
16	66.1	285 (100) [M+H]+	283 (100) [M−H]−	285@45:	285@45→270@50:	Acacetin	b
			329 (55) [M+HCOO−]−	270 (100) [M+H−CH3]+	242 (100) [M+H−CH3−CO]+
				283@45:
				268 (100) [M−H−CH3]−
17	71.3	487 (38) [M+H]+	–	487@25:	487@25→469@30:	Alisol C	d
		995 (100) [2M+Na]+		469 (99) [M+H−H2O]+	451 (98) [M+H−2H2O]+
				451 (37) [M+H−2H2O]+	397 (100) [M+H−H2O−C4H8O]+
				397 (100) [M+H−H2O−C4H8O]+
18	71.4	–	498 (100) [M−H]−	498@55:	–	Taurochenodeoxycholic acid	f
			997 (48) [2M−H]−	480 (70) [M−H−H2O]−
				432 (69) [M−H−H2SO2]−
				414 (100) [M−H−H2SO2−H2O]−
19	80.9	–	489 (6) [M−H]−	535@25:	535@25→471@30:	Alisol A	d
			535 (100) [M+HCOO−]−	471 (100) [M−H−H2O]−	413 (32) [M−H−H2O−C3H6O]−
					395 (89) [M−H−H2O−C3H6O−H2O]−
					339 (100) [M−H−H2O−C3H6O−H2O−C3H4O]−
20	82.0	515 (100) [M+H]+	–	515@25:	515@25→383@30:	Alisol B-23-acetate	d
		497 (18) [M+H−H2O]+		497 (29) [M+H−H2O]+	365 (100) [M+H−H2O−C4H8O−HOAc]+
				437 (75) [M+H−H2O−HOAc]+
				419 (29) [M+H−2H2O−HOAc]+
				383 (81) [M+H−C4H8O−HOAc]+
				365 (100) [M+H−H2O−C4H8O−HOAc]+

Plant source: a, Lycii fructus; b, Chrysanthemi flos; c, Gentianae radix et rhizoma; d, Alismatis rhizoma; e, Leonuri fructus; f, bear bile powder; –. No MS response; t _R: retention time