. 2021 Aug 10;16(8):e0255831. doi: 10.1371/journal.pone.0255831

Table 1. Peak list and diagnostics of selected metabolites from pomegranate matrices object of this study.

Peak no.	Rt, min^a	compound tentative identification	UV-vis data, nm^b	MW	ESI^- data, m/z^c
1	2.8	lagerstannin C (galloyl-HHDP-glucose)	238, 260sh	650	649 (M-H)^-, 301*
2	3.8	HHDP-hexoside	258, 280 sh	482	481 (M-H)^-, 345*
3	5.2	galloyl hexoside	279.4	332	331 (M-H)^-
4	5.5	galloyl-HHDP- hexoside	278	634	633 (M-H)^-, 301*
5	6.0	gallic acid^d	280	170	169 (M-H)^-
6	6,3	punicalagin derivative	269, 370	1124	1123(M-H)^-, 1101
7	6.6	punicalin (gallagyl-hexoside)	259, 380	782	781(M-H)^-, 601*
8	6.9	punicalin isomer	259, 381	782	781(M-H)^-
9	7.4	di(HHDP-galloylglucose)-pentoside	243.4, 268.2	1416	1415(M-H)^-, 783*
10	7.7	punicalagin isomer	243.8, 370	1084	1083 (M-H)^-
11	7.8	pedunculagin isomer 1	243.3	784	783(M-H)^-, 601*
12	8.2	galloyl hexoside isomer	280	332	331, 169*
13	8.7	digalloyl-hexoside	240, 272	484	483(M-H)^-, 271*
14	9.4	punicalagin a^d	357.9, 378.2	1084	1083 (M-H)^-, 601*
15	9.9	punicalagin isomer	257, 378	1084	1083 (M-H)^-
16	10.5	pedunculagin III	243.7	934	933(M-H)^-, 721*
17	10.9	pedunculagin isomer 2	244.6, 264.6	784	783(M-H)^-, 301*
18	11.3	punicalagin b^d	257.9, 379	1084	1083 (M-H)^-*, 601
19	12.2	punigluconin isomer	244.9	802	801(M-H)^-, 347*
20	12.9	ellagic acid deoxy-hexoside	254, 362	448	447(M-H)^-, 301*
21	13.6	Punigluconin	272.8	802	801(M-H)^-, 649*
22	14.3	pedunculagin isomer 3	270	784	783(M-H)^-, 301*
23	14.8	pedunculagin II	269.7	786	785 (M-H)^-, 633*
24	15.0	pedunculagin isomer 4	271.6	784	783(M-H)^-, 765*
25	15.3	pedunculagin isomer 5	271	784	783(M-H)^-, 765*
26	15.8	ellagic acid hexoside	252, 360	464	463 (M-H)^-, 301*
27	16.4	granatin B	278	952	951(M-H)^-, 933*
28	16.9	granatin B isomer	278	952	951(M-H)^-
29	17.8	ellagic acid galloyl-hexoside	253, 360	616	615(M-H)^-, 301*
30	18.6	ellagic acid pentoside	253, 358	434	433 (M-H)^-*
31	18.8	ellagic acid galloyl-hexoside isomer	253, 360	616	615(M-H)^-*
32	19.2	ellagic acid^d	252, 365	302	301(M-H)^-*

^a as mean of six matrices x three replicates = 18 analyses;

^b from HPLC;

^c base peaks marked with an asterisk;

^d co-injection with pure commercial standard (refer to Fig 2 and text for details).