Chemical Identification and Antioxidant Screening of Bufei Yishen Formula using an Offline DPPH Ultrahigh-Performance Liquid Chromatography Q-Extractive Orbitrap MS/MS

Table 1

Chemical identification of BYF by UHPLC-Q-extractive Orbitrap MS/MS.

No.	RT	Formula	Identification	m/z [M + H]^+	Error (ppm)	MS/MS	Origin
1	1.43	C7H6O3	4-Hydroxybenzoic acid isomer	139.0386	2.68	121.0281[M + H-H2O]^+; 95.04889[M + H-CO2]^+	PF
2	1.45	C7H12O6	Quinic acid^R	193.0702	2.42	147.0650[M + H-CH2O-O]^+; 129.0544[M + H-CH2O-O-H2O]^+; 111.0439[M + H-CH2O-O-2H2O]^+	EH
3	1.49	C36H36N2O8	Lyciumamide B	625.2541	0.55	607.2366[M + H-H2O]^+; 589.2355^CFM_ID	LF
4	1.51	C7H6O5	Gallic acid isomer	171.0283	2.94	153.0199[M + H-H2O]^+; 127.0386[M + H-CO2]^+MB	PRR/AJH
5	1.55	C7H6O3	4-Hydroxybenzoic acid	139.0386	2.68	121.0281[M + H-H2O]^+; 95.0490[M + H-CO2]^+	PF
6	1.75	C13H18O7	Isosalicin	287.1112	4.65	125.0594[M + H-glu]^+	PRR
7	1.95	C6H6O2	5-Methyl furan aldehyde	111.0438	2.33	83.0489[M + H-CO]^+	SCF
8	1.95	C9H11NO2	Phenylalanine isomer	166.0860	1.55	91.0539^MoNA	PF
9	1.97	C9H8O3	p-Hydroxy-cinnamic acid	165.0543	1.95	121.0635[M + H-CO2]^+ MoNA	LF, PF
10	2.22	C5H7NO3	Pyroglutamic acid^R	130.0499	−0.24	84.0442	PF
11	11.23	C14H16O9	Bergenin	329.0880	−3.94	311.0752[M + H-H2O]^+; 293.0647[M + H-2H2O]^+; 275.0543[M + H-3H2O]^+; 263.0543; 233.0439	AJH
12	11.69	C16H18O9	Cis-Cryptochlorogenic acid/trans-Cryptochlorogenic acid/Chlorogenic acid	355.1045	−6.05	163.0376^MB	EH
13	11.82	C39H50O26	Quercetin-rha-tri-hex	935.2681	−1.92	303.0463[M + H-rha-3hex]^+	LF
14	11.96	C23H28O12	Oxypaeoniflorin^R	497.1668	−2.92	335.1158[M + H-glu]^+; 133.0636; 121.0282	PR
15	12.00	C17H26O10	Loganin^R	391.1616	−4.43	229.1065[M + H-glu]^+; 197.0808; 179.0699	PF, AJH/AJH
16	16.15	C27H30O14	Apigenin-rha-glu	579.1729	−3.58	433.1132[M + H-rha]^+; 271.0596[M + H-rha-glu]^+	FTB, EH
17	16.21	C32H38O16	Hexandraside E	679.2266	−4.92	517.1617[M + H-glu]^+; 355.1173[M + H-2glu]^+; 299.0549[M + H-2glu-isobutenyl]^+	EH
18	16.23	C21H20O11	Kaempferol-3-O-gal	449.1095	−3.71	287.0539[M + H-glu]^+; 263.0550; 245.0442	AJH, EH/FTB, EH
19	16.35	C23H28O11	Albiflorin	481.1723	−3.88	319.1169[M + H-glu]^+	PR
20	16.55	C27H30O14	Rhoifolin^R	579.1729	−3.58	433.1132[M + H-rha]^+; 271.0596[M + H-rha-glu]^+	EH
21	16.72	C22H22O10	Calycosin-7-O-glu or its isomer (a)	447.1287	−0.28	285.0749[M + H-glu]^+	AR
22	16.79	C28H34O15	Hesperidin^R	611.1998	−4.51	465.1387[M + H-rha]^+; 303.0860[M + H-rha-glu]^+; 177.0545; 153.0181; 85.0283	CRP
23	16.81	C18H16O7	Dihydroxy-trimethoxyflavone	345.0985	−4.71	287.0555[M + H-2CH3-CO]^+; 153.0179	CRP
24	16.81	C22H24O11	Hesperetin-7-O-glu or its isomer (a)	465.1396	−1.00	303.086[M + H-glu]^+	GRR
25	16.89	C21H22O10	Prunin	435.1294	−1.90	417.0648[M + H-H2O]^+; 343.1283; 273.0755[M + H-glu]^+	CRP
26	16.93	C18H16O8	Rosmarinic acid^R	361.0907	3.04	163.0384; 145.0273; 135.0429	PF/CRP
27	16.97	C33H53NO8	Sibelicin glycoside	592.3843	0.16	574.3731[M + H-H2O]^+; 430.3316[M + H-glu]^+; 412.3208[M + H-glu-H2O]^+	FTB
28	17.09	C22H22O11	Diosmetin-6-C-glu/Pratensein-7-O-glu (a)	463.1247	−2.62	301.0703[M + H-glu]^+	CRP/AR
29	17.15	C21H20O10	Apigenin-8-C-glu	433.1146	−3.88	271.0602[M + H-glu]^+	CRP
30	17.19	C28H32O15	Diosmin^R	609.1825	−1.81	463.1224[M + H-rha]^+;301.0696[M + H-rha-glu]^+;286.0461[M + H-rha-glu-CH3]^+	CRP
31	17.31	C27H41NO3	Peimisine isomer (a)	428.3171	−2.76	410.3067[M + H-H2O]^+	FTB
32	17.43	C17H14O8	Tetrahydroxy-dimethoxyflavone (a)	347.0753	2.44	287.0543[M + H-2OCH3]^+	CRP
33	17.47	C21H18O11	Apigenin-7-O-gluA	447.0931	−2.04	271.0589[M + H-gluA]^+; 167.0556	PF
34	17.72	C27H41NO3	Peimisine^R	428.3171	−2.76	410.3026[M + H-H2O]^+	FTB
35	17.86	C32H38O15	Des-O-methylicariin/epimedoside A	663.2299	−2.35	517.1711[M + H-rha]^+; 355.1168[M + H-rha-glu]^+; 299.0544[M + H-rha-glu-isobutenyl]^+	EH
36	17.94	C22H22O11	Diosmetin-6-C-glu/pratensein-7-O-glu (b)	463.1242	1.54	301.0701[M + H-glu]^+	CRP/AR
37	18.00	C15H16O4	Meranzin/isomeramazin (a)	261.1117	1.67	189.0547; 131.0487^MB	CRP
38	18.30	C16H14O6	Hesperetin	303.0875	−3.92	177.0547; 171.0288; 153.0182 [24]	CRP
39	18.30	C22H24O11	Hesperetin-7-O-glu or its isomer (b)	465.1396	−1.00	303.0856[M + H-glu]^+	GRR
40	18.52	C27H41NO3	Peimisine isomer (b)	428.3171	−2.76	410.3055[M + H-H2O]^+	FTB
41	19.03	C33H55O8N	Zhebeininoside	594.4004	−0.60	576.3881[M + H-H2O]^+; 414.3357[M + H-H2O-glu]^+	FTB
42	19.17	C27H45NO3	Peimine A^R	432.3473	−0.81	414.3361[M + H-H2O]^+; 398.3082	FTB
43	19.91	C27H41NO3	Peimisine isomer (c)	428.3171	−2.76	410.2988[M + H-H2O]^+; 337.2122	FTB
44	20.15	C27H41O4N	Peimisine nitrogen oxide	444.3102	1.43	398.3026[M + H-CH2O-O]^+; 98.0961	FTB
45	20.23	C27H41NO3	Peimisine isomer (d)	428.3171	−2.76	410.2950[M + H-H2O]^+	FTB
46	21.17	C9H10O3	Ethyl 4-hydroxybenzoate	167.0700	1.63	123.0436[M + H-C2H2O]^+	EH
47	21.2	C23H26O10	Lactiflorin	463.1588	2.32	167.0701; 123.0441 [25]	PR
48	21.26	C15H12O5	Naringenin isomer (a)	273.0750	2.76	247.0427 [24]	CRP
49	21.32	C27H43NO3	Peiminine B^R	430.3306	2.26	412.3206[M + H-H2O]^+; 396.2866	FTB
50	21.53	C39H50O20	Epimedin A (hexandraside F) isomer	839.2953	1.81	677.2344[M + H-glu]^+; 531.1817[M + H-glu-rha]^+; 369.1326[M + H-2glu-rha]^+; 313.0698[M + H-2glu-rha-isobutenyl]^+	EH
51	21.78	C33H53NO7	Yibeinoside A or its isomer (a)	576.3880	2.57	414.3339[M + H-glu]^+	FTB
52	21.80	C9H10O3	Paeonol isomer	167.0700	1.63	149.0582[M + H-H2O]^+; 121.0644[M + H-H2O-CO]^+	PRR
53	22.20	C18H19NO4	N-E-feruloyl tyramine	314.1377	3.14	177.0543; 145.0283; 121.0646	LF
54	22.26	C27H30O11	Neoicariin/wushanicariin/icariside I or their isomer (a)	531.1852	1.68	369.1323[M + H-glu]^+; 313.0701[M + H-glu-isobutenyl]^+	EH
55	22.38	C39H50O20	Epimedin A (hexandraside F)^R	839.2944	2.89	677.2318[M + H-glu]^+; 531.1852[M + H-glu-rha]^+; 369.1326[M + H-2glu-rha]^+; 313.0697[M + H-2glu-rha-isobutenyl]^+	EH
56	22.42	C28H34O14	Poncirin/didymin	595.2002	3.25	433.1456[M + H-glu]^+; 287.0909[M + H-glu-rha]^+; 171.0285; 153.0180	CRP
57	22.45	C22H22O9	Ononin	415.1376	0.11	283.0845[M + H-glu]^+; 219.0253; 183.0275; 132.0433; 89.0590	AR
58	22.51	C16H12O5	Calycosin^R	285.0748	3.34	171.0275; 161.0595	AR
59	22.51	C28H32O14	Robinia pseudoxanthin-7-O-rutinoside	593.1850	2.50	447.1188[M + H-rha]^+; 285.075[M + H-rha-glu]^+	PF
60	22.98	C38H48O19	Epimedin B^R	809.2841	2.67	677.2428[M + H-xyl]^+; 531.1852[M + H-xyl-rha]^+; 369.1324[M + H-xyl-rha-glu]^+; 313.0698[M + H-xyl-rha-glu-isobutenyl]^+	EH
61	22.98	C27H30O11	Neoicariin/wushanicariin/icariside I or their isomer (b)	531.1852	1.68	369.1326[M + H-glu]^+; 313.0699[M + H-glu-isobutenyl]^+	EH
62	23.13	C33H53NO7	Yibeinoside A or its isomer (b)	576.3878	2.92	414.3355[M + H-glu]^+	FTB
63	23.26	C27H30O11	Neoicariin/wushanicariin/icariside I or their isomer (c)	531.1852	1.68	369.1328[M + H-glu]^+; 313.0699[M + H-glu-isobutenyl]^+	EH
64	23.28	C39H50O19	Epimedin C (baohuside VI)^R	823.2999	2.44	677.2422[M + H-rha]^+; 531.1848[M + H-2rha]^+; 369.1324[M + H-2rha-glu]^+; 313.0698[M + H-3rha-glu]^+	EH
65	23.34	C27H41NO3	Peimisine isomer (e)	428.3171	−2.76	410.3058[M + H-H2O]^+	FTB
66	23.40	C30H34O17	Sudachiin B/C	667.1860	1.32	361.0916; 346.0653; 315.0478 [24]	CRP
67	23.52	C27H45NO3	Isopeimine A	432.3473	0.05	414.3356[M + H-H2O]^+	FTB
68	23.58	C21H20O6	Anhydroicaritin or its isomer (a)	369.1328	1.26	323.0738; 313.0687[M + H-isobutenyl]^+	EH
69	23.60	C33H40O15	Icariin^R	677.2423	2.51	531.1846[M + H-rha]^+; 369.1322[M + H-rha-glu]^+; 311.0697[M + H-rha-glu-isobutenyl]^+	EH
70	23.60	C27H30O11	Neoicariin/wushanicariin/icariside I or their isomer (d)	531.1852	1.68	369.1323[M + H-glu]^+; 313.0698[M + H-glu-isobutenyl]^+	EH
71	23.68	C47H78O19	Astragaloside V/VI/VII	947.5190	2.12	437.3372; 419.3230 [26]	AR
72	23.69	C36H62O9	20(R)-Ginsenoside Rh1	639.4458	1.35	405.3482; 423.3584; 441.368 [27]	GRR
73	23.72	C22H22O10	Calycosin-7-O-glu or its isomer (b)	447.1287	−0.28	285.0751[M + H-glu]^+; 149.0223; 89.0594	AR
74	23.77	C33H55NO7	Hupeheninoside	578.4039	2.13	416.3525[M + H-glu]^+	FTB
75	23.85	C15H12O5	Naringenin isomer (b)	273.0750	2.76	247.0638; 171.0307; 153.0204 [2]	CRP
76	23.87	C41H52O21	Epimedin I	881.3035	−4.38	531.1829[M + H-glu-acetyl rha]^+; 369.1328[M + H-glu-acetyl rha-glu]^+; 313.0697[M + H-glu-acetyl rha-glu-isobutenyl]^+	EH
77	23.91	C27H32O11	Icaritin-3-O-rha	533.2007	1.95	387.1393[M + H-rha]^+; 369.1314[M + H-rha-H2O]^+; 313.0701[M + H-rha-H2O-isobutenyl]^+	EH
78	23.99	C27H43NO3	Peiminine B isomer	430.3306	2.26	412.3210[M + H-H2O]^+	FTB
79	24.05	C48H82O18	Ginsenoside Re^R	947.5531	4.53	325.1117	GRR
80	24.07	C54H92O23	Ginsenoside Rb1^R	1109.6097	0.47	487.1687; 425.3734; 325.1105	GRR
81	24.09	C40H50O20	Sempervirenoside B	851.2945	2.73	369.1315[M + H-glu-rha (OAc)-xyl]^+; 313.0700[M + H-glu-rha (OAc)-xyl-isobutenyl]^+	EH
82	24.21	C33H40O18	Melitidin	725.2269	2.54	419.1328; 389.0858; 361.0910 [24]	CRP
83	24.23	C26H28O11	Epimedoside C	517.1690	2.79	355.1173[M + H-glu]^+; 299.0547[M + H-glu-isobutenyl]^+	EH
84	24.2	C53H90O22	Ginsenoside Rb2/ginsenoside Rc/ginsenoside Rb3	1079.6003	−0.6	457.1532; 425.3733; 407.3638; 325.1110 [27]	GRR
85	24.31	C53H90O22	Ginsenoside Rb2/ginsenoside Rc/ginsenoside Rb3	1079.5966	2.83	457.1523; 425.3726; 325.1110	GRR
86	24.35	C10H14O	Perillaldehyde^R	151.1114	2.28	123.0438; 95.0489	PF
87	24.37	C20H18O6	Desmethylanhydroicaritin or its isomer (a)	355.1197	−5.89	299.0546[M + H-isobutenyl]^+	EH
88	24.37	C9H10O3	Paeonol	167.0698	2.83	149.0579; 121.0641	GRR
89	24.39	C36H56O9	Calenduloside E	633.3981	2.55	439.3530 [27]	GRR
90	24.39	C48H76O19	Ginsenoside Ro	957.5087	−3.50	439.3530; 414.3343 [27]	GRR
91	24.41	C27H43NO2	Ebeiedinone/delavinone/zhebeirine (puqiedinone) (a)	414.3354	3.04	396.3243[M + H-H2O]^+	FTB
92	24.43	C41H68O14	Astragaloside Iv^R	785.4669	1.64	587.3879; 455.3473; 437.3373; 419.3258	AR
93	24.47	C43H54O22	Epimedokoreanoside I	923.3163	1.79	719.2438[M + H-glu (OAc)]^+; 531.1782[M + H-glu (OAc)-rha (OAc)]^+; 369.1328[M + H-glu (OAc)-rha (OAc)-glu]^+; 313.0699[M + H-glu (OAc)-rha (OAc)-glu-isobutenyl]^+	EH
94	24.5	C30H32O12	Benzoylpaeoniflorin/paeonivayin or their isomer (a)	585.1964	0.43	123.0432 [25]	PR
95	24.51	C15H12O5	Naringenin^R	273.0750	2.76	247.0639; 229.0517; 171.0307; 153.0183; 147.0442	CRP
96	24.51	C15H24O	Spathulenol	221.1896	1.78	203.1772[M + H-H2O]^+	EH
97	24.59	C15H10O5	Apigenin^R	271.0593	2.96	245.0643[M + H-O]^+; 229.0854; 177.0542; 121.0281; 107.0488	PF
98	24.61	C35H42O16	Epimedokoreanoside II/sagittatoside C	719.2521	3.43	369.1332[M + H-glu-rha (OAc)]^+; 313.0700[M + H-glu-rha (OAc)-isobutenyl]^+	EH
99	24.63	C31H36O14	Ikarisoside F	633.2161	2.66	355.1166[M + H-rha-xyl]^+; 299.0546[M + H-rha-xyl-isobutenyl]^+	EH
100	24.69	C27H43NO2	Ebeiedinone/delavinone/zhebeirine (puqiedinone) (b)	414.3354	3.04	396.3246[M + H-H2O]^+	FTB
101	24.69	C33H53NO7	Yibeinoside A or its isomer (c)	576.3872	3.96	558.3722[M + H-H2O]^+; 396.3239[M + H-H2O-glu]^+	FTB
102	24.73	C15H24O	Caryophyllene oxide or its isomer (a)	221.1896	1.78	203.1786[M + H-H2O]^+CFM-ID	PF/AJH
103	24.81	C36H62O9	20(S)-ginsenoside Rh1	639.4478	2.66	441.3716; 423.3512; 405.3509	GRR
104	24.81	C16H12O6	Chrysoeriol	301.0698	2.88	286.0468[M + H-CH3]^+; 258.0519[M + H-CH3-CO2]^+; 177.0544; 153.0182 [28]	PF, AR
105	24.83	C15 H22 O	Chamigrenal isomer or its isomer (a)	219.1737	2.94	203.1425; 121.1009^CFM-ID	SCF
106	24.93	C45H56O23	Caohuoside A (epimedin L)/caohuoside B/epimedin K (korepimedoside B)	965.3265	2.09	369.1313[M + H-glu (2OAc)-rha (OAc)-glu]^+; 313.0694[M + H-glu (2OAc)-rha (OAc)-glu-isobutenyl]^+	EH
107	24.93	C18H16O8	Trihydroxy-trimethoxyflavone	361.0907	3.04	331.0441[M + H-2CH3]^+	CRP
108	24.97	C43H70O15	Astragaloside II/isoastragaloside II	827.4761	3.20	629.3947; 175.0599[Xyl (OAc)+H]^+ 157.0494[Xyl (OAc)+H-H2O]^+ [26]	AR
109	24.99	C18H16O9	Tetrahydroxy-trimethoxyflavone	377.0857	2.68	362.0611[M + H-CH3]^+; 347.0385[M + H-2CH3]^+; 319.0427[M + H-2CH3-CO]^+	CRP
110	25.01	C26H28O10	Baohuoside II	501.1738	3.45	355.1169[M + H-rha]^+; 299.0544[M + H-rha-isobutenyl]^+; 121.0274	EH
111	25.01	C20H18O6	Desmethylanhydroicaritin or its isomer (b)	355.1197	−5.89	299.0546[M + H-isobutenyl]^+	EH
112	25.13	C17H14O8	Tetrahydroxy-dimethoxyflavone (b)	347.0753	2.44	287.0533[M + H-2OCH3]^+	CRP
113	25.15	C21H20O6	Anhydroicaritin or its isomer (b)	369.1328	1.26	313.0700[M + H-isobutenyl]^+	EH
114	25.15	C33H40O15	Anhydroicaritin-3-O-Γ-L-rhamnosyl-7-O-Δ-D-Glucopyranoside/sagittatoside A	677.2426	2.07	369.1324[M + H-glu-rha]^+; 313.0700[M + H-glu-rha-isobutenyl]^+; 225.1012	EH
115	25.21	C30H32O12	Benzoylpaeoniflorin/paeonivayin or their isomer (b)	585.1951	2.66	123.0437 [25]	PR
116	25.23	C48H78O18	Soyasaponin I	943.5243	1.90	441.3683; 423.3577^CFM-ID	AR
117	25.34	C16H12O4	Formononetin^R	269.0806	0.88	254.0566; 237.0544; 213.0908;	AR
118	25.34	C19H20O7	Monohydroxy-tetramethoxyflavanone	361.1273	2.44	211.0574 [24]	CRP
119	25.34	C20H22O7	Pentamethoxyflavanone (a)	375.1434	1.15	211.0588 [24]	CRP
120	25.38	C21H20O6	Anhydroicaritin or its isomer (c)	369.1328	1.26	313.7[M + H-rha-isobutenyl]^+	EH
121	25.38	C32H38O14	Sagittatoside B	647.2322	1.91	515.1830[M + H-xyl]^+; 369.1330[M + H-xyl-rha]^+; 313.0702[M + H-xyl-rha-isobutenyl]^+	EH
122	25.42	C33H40O14	2″-O-rhamnosylicariside II/anhydroicaritin 3-O-2″-rha-rha	661.2476	2.25	515.1898[M + H-rha]^+; 369.1328[M + H-2rha]^+; 313.0699[M + H-2rha-isobutenyl]^+	EH
123	25.54	C27H41NO3	Peimisine isomer (f)	428.3171	−2.76	410.3037[M + H-H2O]^+	FTB
124	25.56	C15H16O4	Meranzin/isomeramazin (b)	261.1117	1.67	189.0536; 131.0483^MB	CRP
125	25.59	C42H72O13	Ginsenoside Rg2^R	785.5023	2.89	441.3702; 423.3601 [27]	GRR
126	25.66	C20H20O7	Isosinensetin^R	373.1275	1.83	357.0966; 343.0877; 315.0858	CRP
127	25.72	C27H30O11	Neoicariin/wushanicariin/icariside I or their isomer (e)	531.1852	1.68	369.1325[M + H-glu]^+; 313.0700[M + H-isobutenyl]^+	EH
128	25.78	C45H72O16	Astragaloside I/isoastragaloside I	869.4894	−0.10	157.0482[Xyl (OAc) + H-H2O]^+ [26]	AR
129	25.86	C21H22O8	Hexamethoxyflavone (a)	403.1381	1.6	388.1140; 373.0914; 358.0642; 327.0588 [24]	CRP
130	25.92	C26H32O8	Deacetylnomilin	473.2163	1.47	161.0598 [24]	CRP
131	25.94	C36H60O8	Ginsenoside Rk3/Rh4	621.4347	2.25	405.3362 [28]	GRR
132	26.02	C21H20O6	Anhydroicaritin or its isomer (d)	369.1328	1.26	313.0699[M + H-isobutenyl]^+	EH
133	26.02	C27H30O10	Icariside II (baohuside I)	515.1907	0.92	369.1328[M + H-rha]^+; 313.0701[M + H-rha-isobutenyl]^+	EH
134	26.16	C20H20O7	Sinensetin	373.1279	0.75	357.0968; 343.0805; 329.1013; 297.0734 [24]	CRP
135	26.24	C11H16O	Jasmonane	165.1273	0.56	123.1172^MoNA	PF
136	26.26	C22H26O6	Gomisin L1 or its isomer (a)	387.1800	0.56	287.0549[M + H-C5H10-2CH3]^+	SCF
137	26.26	C11H14O2	Methyl eugenol^R	179.1067	−0.25	151.0752; 116.9718	PF
138	26.28	C19H18O6	Tetramethyl-O-scutellarein/tetramethyl-O-isoscutellarein/tetramethoxyflavone (a)	343.1173	0.92	313.0701[M + H-2CH3]^+; 285.0751[M + H-2CH3-CO]^+	CRP
139	26.34	C20H22O7	Pentamethoxyflavanone (b)	375.1436	0.61	211.0596; 150.0304 [24]	CRP
140	26.42	C18H39NO3	D-ribo-phytosphingosine^R	318.2998	1.48	300.2895[M + H-H2O]^+; 282.2784[M + H-2H2O]^+;	PF
141	26.48	C24H32O7	Schisandrol A^R	433.2128	−0.05	415.2106[M + H-H2O]^+; 400.1871[M + H-H2O-CH3]^+; 384.1922; 369.1688; 338.1504	SCF
142	26.57	C19H18O8	Rosmarinic acid methylester	375.1076	-0.42	135.0435	PF
143	26.61	C21H22O8	Nobiletin^R	403.1384	0.86	388.1145[M + H-CH3]^+; 373.0912[M + H-2CH3]^+; 358.0672[M + H-3CH3]^+; 327.0857; 301.0701	CRP
144	26.63	C18H32O3	13-Hydroxy-9,11-octadecadienoic acid or its isomer (a)	297.2416	2.77	279.2318[M + H-H2O]^+; 261.2202[M + H-2H2O]^+	AR
145	26.63	C18H30O2	a-Linolenic acid or its isomer (a)	279.2308	3.80	261.2190[M + H-H2O]^+; 149.0232; 121.0282^MoNA	PF/EH
146	26.83	C19H18O6	Tetramethyl-O-scutellarein/tetramethyl-O-isoscutellarein/tetramethoxyflavone (b)	343.1174	0.63	313.0701[M + H-2CH3]^+; 285.0750[M + H-2CH3-CO]^+	CRP
147	26.97	C22H24O9	3,5,6,7,8,3′,4′-heptamethoxyflavone	433.1488	1.18	418.1244[M + H-CH3]^+; 403.1016[M + H-2CH3]^+; 388.0700[M + H-3CH3]^+; 373.0541[M + H-4CH3]^+ [24]	CRP
148	27.07	C18H32O3	13-hydroxy-9,11-octadecadienoic acid or its isomer (b)	297.2416	2.77	279.2313[M + H-H2O]^+; 261.2217[M + H-2H2O]^+	AR
149	27.17	C42H70O12	Ginsenoside Rg5/Rk1	767.4932	1.05	605.4375[M + H-glu]^+; 439.3837; 425.3744; 407.3635	GRR
150	27.29	C23H28O7	Schisandrol B/epigomisin O	417.1900	1.87	399.1796[M + H-H2O]^+; 368.1609; 299.0598; 119.0854	SCF
151	27.29	C20H20O7	Tangeretin^R	373.1277	1.29	343.0807[M + H-2CH3]^+; 297.0753; 229.0328; 135.0437	CRP
152	27.39	C28H34O9	Schisantherin C (angeloylgomisin P) or its isomer (a)	515.2258	3.42	385.1667 [M + H-C4H6COOH-CH2O]^+; 355.1537[M + H-C4H6COOH-2CH2O]^+; 339.1198; 316.0930; 301.0690	SCF
153	27.75	C21H22O8	Hexamethoxyflavone (b)	403.1380	1.85	388.1145[M + H-CH3]^+; 373.0913[M + H-2CH3]^+; 355.0803[M + H-CH3-H2O]^+; 327.0856[M + H-CH3-CO]^+ [24]	CRP
154	27.89	C28H36O8	Angeloylgomisin H or its isomer (a)	501.2473	1.99	483.2372[M + H-H2O]^+; 437.1929; 401.1953[M + H-C4H6COOH]^+	SCF
155	27.93	C23H28O6	Schisandrin B (γ-schisandrin) isomer (a)	401.1945	3.41	386.1718[M + H-CH3]^+; 370.1762; 355.1531; 345.1320	SCF
156	27.95	C20H22O7	Pentamethoxyflavanone (c)	375.1432	1.68	357.0634; 211.0595 [24]	CRP
157	28.01	C28H34O8	Benzoyl isogomisin O or its isomer	499.2328	−0.31	483.2370[M + H-O]^+; 451.2118[M + H-O-CH3OH]^+	SCF
158	28.09	C15 H22 O	Chamigrenal isomer or its isomer (b)	219.1737	2.94	203.1429^CFM-ID	SCF
159	28.12	C23H28O6	Schisandrin B (γ-schisandrin) isomer (b)	401.1945	3.41	386.1718[M + H-CH3]^+; 370.1764; 355.1530; 345.1324	SCF
160	28.14	C28H36O8	Angeloylgomisin H or its isomer (b)	501.2469	2.79	483.2372[M + H-H2O]^+; 437.1929; 401.1955[M + H-C4H6COOH]^+; 370.1768	SCF
161	28.26	C22H26O6	Gomisin L1 or its isomer (b)	387.1800	0.56	287.0548[M + H-C5H10-2CH3]^+	SCF
162	28.36	C18H30O2	a-Linolenic acid or its isomer (b)	279.2308	3.80	263.2362; 149.0232; 121.0282; 95.0854^MoNA	PF/EH
163	28.46	C21H22O9	Natsudaidai	419.1326	2.53	389.0862[M + H-2CH3]^+; 361.0892[M + H2CH3CO]^+; 299.0611; 181.0855	CRP
164	28.46	C22H24O6	Schisandrin C isomer	385.1631	3.81	355.1545[M + H-CH2O]^+; 337.1415[M + H-CH2O-H2O]^+; 316.0928	SCF
165	28.52	C30H34O8	Benzoyl gomisin H	523.2314	2.38	505.2202[M + H-H2O]^+; 401.1912; 370.1731	SCF
166	28.52	C25H26O6	Epimedokoreanin B	423.1790	2.88	311.0522[M + H-2isobutenyl]^+	EH
167	28.52	C23H30O6	Gomisin K1	403.2105	2.52	388.1869[M + H-CH3]^+; 371.1848; 340.1656; 333.1236; 302.1237	SCF
168	28.56	C30H48O4	Corosolic acid^R	473.3614	2.41	409.3441; 205.1585; 189.1642; 177.1634; 95.0853	PF
169	28.95	C28H34O9	Schisantherin B^R	515.2266	1.87	415.1732[M + H-C4H6COOH]^+	SCF
170	29.00	C22H26O6	Gomisin L1 or its isomer (c)	387.1800	0.56	355.1521[M + H-CH3OH]^+; 317.1023[M + H-C5H10]^+; 287.0540[M + H-C5H10-2CH3]^+	SCF
171	29.00	C23H26O7	Neoisostegane	415.1740	2.73	397.1630[M + H-H2O]^+; 371.1483[M + H-CO2]^+; 356.1243; 340.1299	SCF
172	29.00	C23H30O6	Schisanhenol	403.2105	2.52	388.1877[M + H-CH3]^+; 371.1856[M + H-CH3-OH]^+; 356.1614; 340.1665; 325.1429; 305.1322	SCF
173	29.04	C30H32O9	Schisantherin A^R	537.2109	1.88	415.1724; 268.9779; 91.0565	SCF
174	29.06	C15 H22 O	Chamigrenal isomer or its isomer (c)	219.1737	2.94	203.1438^CFM-ID	SCF
175	29.14	C28H34O9	Schisantherin C (angeloylgomisin P) or its isomer (b)	515.2258	3.42	385.1630 [M + H-C4H6COOH-CH2O]^+; 355.1498[M + H-C4-H6COOH-2CH2O]^+; 339.1175; 316.0931; 301.0695	SCF
176	29.30	C22H26O6	Gomisin L1 or its isomer (d)	387.1800	0.56	355.0541[M + H-CH3OH]^+; 317.1023[M + H-C5H10]^+; 287.0536[M + H-C5H10-2CH3]^+	SCF
177	29.50	C22H22O7	Baohuosu	399.1425	3.34	355.1163[M + H-C3H6]^+; 325.1052	EH
178	29.59	C18H32O3	13-Hydroxy-9,11-octadecadienoic acid or its isomer (c)	297.2416	2.77	279.2316[M + H-H2O]^+; 261.2198[M + H-H2O]^+	AR
179	29.63	C28H34O9	Schisantherin C (angeloylgomisin P) or its isomer (c)	515.2258	3.42	385.1630[M + H-C4H6COOH-CH2O]^+; 355.1525[M + H-C4H6COOH-2CH2O]^+; 339.1222; 316.0939; 301.0708	SCF
180	29.71	C22H26O6	Gomisin L1 or its isomer (e)	387.1800	0.56	355.1543[M + H-CH3OH]^+; 317.1017[M + H-C5H10]^+; 287.0540[M + H-C5H10-2CH3]^+	SCF
181	29.71	C19H20O6	Tetramethoxyflavanone	345.1321	3.38	330.1086[M + H-CH3]^+; 315.0858[M + H-2CH3]^+; 297.0932[M + H-2CH3-H2O]^+; 287.0883[M + H-2CH3-CO]^+; 247.0438	CRP
182	29.96	C15 H22 O	Chamigrenal isomer or its isomer (d)	219.1737	2.94	203.1438; 149.0594; 135.0803; 121.1005^CFM-ID	SCF
183	30.27	C24H32O6	Schisandrin A^R	417.2258	3.28	402.2029[M + H-CH3]^+; 386.2079[M + H-CH3-O]^+; 371.1832[M + H-2CH3-O]^+; 347.1481; 316.1296; 301.1062	SCF
184	30.92	C18H30O2	a-linolenic acid or its isomer (c)	279.2308	3.80	263.2366; 149.0231; 121.0282; 95.0853^MoNA	PF/EH
185	31.1	C23H28O6	Schisandrin B^R	401.1945	3.41	386.1717; 370.1769; 355.1532; 331.1166; 300.0985; 285.0753; 270.0878	SCF
186	31.16	C15H24	Trans-α-acacia	205.1943	3.81	107.0849; 93.0694; 69.0696^MoNA	PF
187	31.18	C15H24O	Caryophyllene oxide or its isomer (b)	221.1894	2.69	203.1775[M + H-H2O]^+CFM-ID	PF/AJH
188	31.22	C12H16O7	Arbutin^R	273.0958	3.97	157.0121; 139.0016; 129.0180	SCF
189	31.75	C22H24O6	Schisandrin C^R	385.1631	3.81	355.1518; 315.0834; 285.0753; 257.0812; 228.0695	SCF

R: standard references; MB: massban. MoNA: massbank of North America; CFM-ID: CFM-ID.