. 2016 Jun 22;21(6):816. doi: 10.3390/molecules21060816

Table 2.

Discriminant metabolites from the non-treated (GB) and UHP-treated (UGB) ginseng berry samples identified using UHPLC-LTQ-IT-MS/MS.

RT (min)	Tentative Metabolite ^a	UHPLC-LTQ-IT-MS/MS				UPLC-Q-TOF-MS			ID ^d
RT (min)	Tentative Metabolite ^a	[M − H]⁻	[M + H]⁺	MSⁿ Fragment Ions ^b	UV λmax (nm)	Measured [M − H]⁻	M. F.	Error (mDa) ^c	ID ^d
7.05	N.I. (1)	563	565	563 > 282 > 265	296, 321, 504	-	_-	-	-
8.01	N.I. (2)	1174	1176	-	264, 317	-	_-	-	-
8.76	Notoginsenoside R1	977	933	977 > 931	277	931.5114	C₄₃H₈₀O₂₁	0.2	STD
9.18	Ginsenoside-Re	991	947	991 > 945 > 779	278	945.5423	C₄₈H₈₀O₁₈	0.9	STD
9.56	Malonyl-ginsenoside Re	1031	1033	1031 > 987 > 945	281	1031.5427	C₅₁H₈₄O₂₁	0.1	[25,26]
10.48	Ginsenoside Rb1	1153	1109	1153 > 1107	271	1107.5951	C₅₄H₈₄O₂₃	0.1	STD
10.75	Notoginsenoside R2	815	771	769 > 637	264	769.4738	C₄₁H₇₀O₁₃	−1.8	[25,26]
11.29	Ginsenoside Rd	991	947	991 > 946	267	945.5423	C₄₈H₈₀O₁₈	0.5	STD
11.40	Malonylginsenoside Rd	1031	1033	945 > 783 > 621	267, 366	1031.5423	C₅₁H₈₄O₂₁	−0.8	[26]
11.60	Malonylginsenoside Rd/isomer	1031	1033	945 > 783 > 621	281	1031.5427	C₅₁H₈₄O₂₁	0.8	[26,27]
11.89	Notoginsenoside Rt1	961	917	961 > 915 > 783	215	915.5315	C₄₇H₈₀O₁₇	0.8	[25]
12.05	Notoginsenoside Rt1/isomer	961	917	961 > 915 > 783	215	915.5317	C₄₇H₈₀O₁₇	0.6	[25]
12.38	Malonylnotoginsenoside Rt1	1001	1003	-	216	-	-	-	[25]
12.79	Ginsenoside Rg3	829	785	829 > 783,621	217	783.4836	C₄₂H₇₂O₁₃	-4.0	STD
13.70	N.I. (3)	869	871	-	218	-	-	-	-

^a Metabolites identified based on the VIP analysis results (with a cut-off value of 0.7) and p < 0.05; ^b MSⁿ fragment patterns detected in negative ion mode; ^c Differences between observed mass and calculated mass; Error in milliDalton (mDa); Molecular formula (M.F.); ^d Identification: Standard compound (STD); References (Ref.); Retention time (RT); Not identified (N.I.).