Mass spectral data for tentative identification and quantification of phenolic acids and flavonoids in P. oceanica in the different extracts.

No.	RT [min]	Metabolite identification	Chemical formula	[M − H]−		Relative abundance (%)
				Measured, calculated	Fragmentation	MeOH	BuOH	EtOAc
1	1.55	Citric acid	C6H8O7	190.9278, 191.0270	162.89240, 146.93741, 111.00736	*	*
2	2.00	4-Hydroxybenzoylcholinea	C12H17O3N	224.1281c, 224.1281	165.049, 155.9746, 125.2647			*
3	2.22	Monogalloyl glucose	C13H16O10	331.0671, 331.0744	169.0132	*	*
4	2.2	Succinic acid	C4H6O4	177.0179, 117.0182	199.0072, 86.1084, 73.0279	*	*	*
5	2.28	Malic acid	C4H6O5	133.0129, 133.0215	115.0022, 89.0229		*
6	2.29	Quinic acid	C7H12O6	191.0553, 191.0634	133.0129, 111.0073	*	*
7	2.36	5-Methoxypsoralen	C12 H8 O4	215.0230, 215.0339	113.0224, 89.0228, 71.0123	*	*
8	2.47	Phloracetophenone	C8H8O4	167.0201, 167.0200	124.0138, 118.2005, 96.086			*
9	2.47	Hordenine	C10H15NO	166.1226c, 166.226	148.0484, 121.0651, 107.0495		*
10	2.94	Danshensu	C9H10O5	197.8073, 197.0449	162.8379, 103.9188, 122.8925	*	*
11	3.35	Benzoylcholine	C12H17NO2	208.1333c, 208.1305	149.0596, 131.0497, 105.0336			*
12	3.86	Phloroglucinol	C6H6O3	125.0231, 125.0233	97.0280, 81.0331, 69.0330			*
13	3.93	P-Hydroxyl benzoic acid	C13H16O8	299.0775	137.0231	*	*
14	3.98	Protocatechuic acida,b	C7H6O4	153.0182, 153.0266	109.0281	*11.02	*12.01	*8.51
15	3.99	Catechola	C6H6O2	109.0281, 109.0284	92.8299, 81.0330, 65.0380	*	*	*
16	4.00	Protocatechuic acid hexoside	C13H16O9	315.0724, 315.0711	279.8815, 153.0183, 123.0437		*
17	4.04	Methyl salicylatea	C8H8O3	151.0023, 151.0026	136.0155, 123.0074, 107.0124			*
18	4.48	Vanillina	C8H8O3	151.0391, 151.0473	123.0074, 107.0123	*	*	*
19	4.06	Gallic acida,b	C7H6O5	169.0133, 170.0215	125.0231	*3.77	*3.70
20	4.41	Vanillic acid hexoside	C14H18O9	329.0883, 329.0951	167.0341, 119.0338	*	*
21	4.45	Homovanillic acid hexoside	C15H20O9	343.1039, 343.1107	181.0495
22	4.46	Galloyl shikimic acid	C14H14O9	325.0569	169.0134, 125.0230	*	*
23	5.03	Hydroxybenzoic acid pentoside	C12H14O7	269.0671, 269.0656	137.0232		*
24	5.05	Hydroxyferulic acid	C10H10O5	209.0450, 209.0528			*
25	5.06	P-Hydroxybenzoic acidb	C7H6O3	137.0231, 137.0317	93.0331	*56.52	*64.04	*30.26
26	5.08	P-Coumaric acidb	C9H8O3	162.838	119.0486	*3.27	*0.42	*5.71
27	5.08	Salicylic acida	C7H6O3	137.0231, 137.0233	107.0029, 93.0331, 65.0381			*
28	5.09	4,6-Dihydroxy-3-(1-hydroxyethyl)-5-methoxy-2-benzofuran-1(3H)-one	C11H12O6	239.0546, 239.0546	221.0453, 192.9584, 165.0183			*
29	5.12	Protocatechuic acid sulphate	C7H6O7S	232.976, 232.9756	153.0183	*	*
30	5.14	Caffeic acid hexoside	C15H18O9	341.1107, 341.1957	179.0551, 161.0442, 119.0335, 89.02283		*
31	5.26	Benzoic acida	C7H6O2	121.0281, 121.0284	108.0204, 93.0331, 75.7648	*		*
32	5.56	4-Deoxyphloridzin	C21H24O9	419.1400, 419.1395	257.0854, 271.1304, 196.0937		*
33	5.35	Catechinb	C15H14O6	289.0716, 289.0707	245.0130, 179.0342, 125.0229	*0.01	*8.20	*0.1
34	5.2	Daphnetin	C9H6O4	177.0184, 177.0182	162.0320, 133.0281, 105.0330			*
35	5.56	Syringaldehydea	C9H10O4	181.0134, 181.0131	166.0264, 137.0232, 125.0178, 98.0331		*	*
36	5.63	3-Methylcatechol	C7H8O2	123.0436, 123.0441	108.0202, 95.0125, 72.9686, 68.3135	*
37	5.64	Procyanidin B2a	C30H26O12	577.1420, 577.1420	557.2190, 407.0811, 289.0718		*
38	5.7	Ethyl cinnamate	C11H12O2	174.9552,	160.9757, 146.9598, 130.9424, 118.946,		*
39	5.67	Caffeic acid dimethyl ester	C11 H12O4	207.0656, 207.0652	179.9351, 159.858, 127.868, 103.918, 87.9237		*
40	5.79	Gentisic acidb	C7H7O4	154.0248, 154.0261	122.8927, 109.0280, 110.031396.9586, 59.5949		*
41	5.85	Kynurenic acid	C10H8NO3	188.0343, 188.0342	144.0443, 109.0278		*
42	5.89	Homovanillic acida	C9H10 O4	181.0493, 181.0495	153.0181, 137.0231, 123.0437, 109.0280		*
43	6.16	Homo gentisic acida	C8H8O4	167.0339, 167.0339	123.0072, 108.0199, 95.0124		*
44	6.19	Epi-catechina	C15H14O6	289.0392	245.082	*0.54	*10.06
45	6.25	Vanillic acid 4-sulfate	C8H8O7S	246.9914, 246.9262	167.0340, 159.0441		*
46	6.30	Dihydroluteolin-O-hexoside	C21H22O11	449.1089, 449.1162	287.0563, 269.0458, 178.9978	*	*	*
47	6.38	Ferulic acid hexoside	C16H20O9	355.1040, 355.1107	193.0496	*
48	6.39	Protocatechuic aldehyde	C7H6O6S	216.9805, 216.9801	199.8505, 159.8586, 172.99701, 137.02315, 119.9765		*
49	6.58	Catechin gallate	C22H18O10	441.1247, 441.1239	169.6788, 171.9455, 160.8407, 123.2177	*	*
50	6.66	Ferulic acidb	C10 H10O4	193.0497, 193.0495	177.0545, 149.5339, 90.9320	*0.47	*4.42	*0.38
51	6.7	Coumaroyl quinic acid	C16 H18O8	337.0918, 337.0923	322.0846, 191.0705, 147.0801, 119.6231		*
52	6.76	Coniferyl aldehydea	C10H10O3	177.1633, 177.1638	167.0339, 152.0103, 124.0152, 111.0074			*
53	6.69	Sinapic acida,b	C11H12O5	223.0610, 223.0685	179.0706, 123.438	*0.11	*2.76
54	6.92	Vanillic acidb	C8 H8O4	167.0339, 167.0339	152.0104, 123.0074, 111.0073, 66.463	*6.43	*1.38	*12.51
55	6.96	Salvaianolic acid G	C18H12O7	399.2004	321.15760, 66.8679		*
56	7.06	Quercetin-O-pentoside-O-rhamnoside		597.2015	417.1549, 327.0145, 213.4272, 181.0498		*
57	7.34	Cinnamic acida,b	C9H8O2	147.0440, 147.0441	123.9449, 102.9473, 87.9238, 61.9867	*0.50	*2.98	*0.68
58	7.35	Syringic acida,b	C9H10O5	197.8072, 197.8073	162.8380, 123.9005, 103.9186	*1.49	*9.83	*15.01
59	7.37	Gallocatechin	C15H14O7	305.0699, 305.0715	225.1128, 169.7713, 138.7856	*
60	7.52	p-Coumaraldehydea	C9H8O2	147.0439, 147.0441	129.0334, 119.0490, 102.9473			*
61	8.09	Gallocatechin gallate	C22H18O11	457.0765, 457.0771	137.0958, 123.0438, 114.9323	*	*
62	8.19	Scopoletinb	C10H8O4	191.0338, 191.0339	162.8923, 146.9375, 111.0073	*0.52	*2.61
63	8.27	Procyanidin A2a	C30H24O12	575.1262, 575.1300	407.0793, 161.8318, 125.0228		*
64	8.61	Caffeic acida,b	C9H8O4	179.0343, 179.0339	150.9530, 134.9868, 90.9966	*1.34	*1.01	*0.56
65	8.64	Ellagic acida	C14H6O8	300.9992, 300.9979	257.0097, 185.0247	*
66	8.68	2′-Hydroxygenistein-7-O-glucoside	C21 H19O11	447.0944	317.1527, 285.0407, 134.4610, 103.1963	*
67	8.85	Rutinb	C27H30O16	609.1588, 609.1589	301.0715, 173.603, 75.0797	*9.33	*0.68	*1.39
68	8.99	Kaempferol-3-glucuronide	C21 H18 O12	461.0737, 461.0715	403.9498, 285.0404, 148.9581		*
69	9.09	Secoisolariciresinol	C20H27O6	361.1659, 361.1646	346.1428, 331.0833, 179.0741, 137.0230			*
70	9.39	Rosmarinic acidb	C18H16O8	359.1136, 359.1125	257.0820, 197.0451, 179.036, 161.0233	*0.08	*0.02	*1.14
71	9.46	Pyridinesulfonamides	C16H20N4O3S	347.1172, 347.1175	274.4805, 137.0233, 195.0652, 162.0544	*
72	9.51	Apigenin-7-O-glucosideb	C21H20O10	431.0973, 431.0975	321.6589, 268.038, 79.8678	*0.55	*2.30	*0.01
73	9.72	Luteolin-5-glucoside	C21H20O11	447.1045, 447.1028	314.0438, 271.0258, 151.0024, 89.0907		*
74	9.86	Baicalein-7-O-glucuronide	C21H18O11	445.0786, 445.0765	269.0458, 151.0388, 113.0232		*
75	10.54	P-Anisic acida	C8H8O3	151.0388, 151.0390,	136.0153, 123.0074, 107.0488, 93.0331
76	10.95	Gibberellin A42	C20H30O6	365.1975, 365.1959	335.0222, 267.0664, 255.0665, 166.6308		*
77	11.53	Enterolactone	C18H18O4	297.1132, 297.1211	253.1231, 189.0550, 107.0488
78	11.71	Luteolin b	C15H10O6	285.0406, 285.0394	250.4250, 151.0027, 137.0230, 93.0329	*3.72	*0.01	*0.03
79	11.85	Naringeninb	C15H12O5	271.0613, 271.0601	253.1438, 151.0023, 119.0487	*0.23	*3.13	*2.49
80	12.95	Gibberellic acid A44	C20H26O5	345.1709, 345.1780	301.1812, 283.1712		*
81	13.15	Diosmetin	C16H12O6	299.0565, 299.0550	284.0327, 237.1862, 125.0957		*	*
82	13.36	Kaempferolb	C15H10O6	285.0406, 285.0394	254.9923, 183.9123, 137.0231
83	14.13	Butylparaben	C11H14O3	193.0862, 193.0859	178.0257, 137.0231, 106.0755			*
84	17.51	Apigeninb	C15H10O5	269.0457, 269.0444	251.2011, 189.0912, 155.1069	*0.67	*0.01	*0.91
85	17.62	Methylated (−)-gallo catechin gallate		471.0768	431.8876, 385.5272, 341.1092, 325.1846, 245.9779, 169.9367,	*
86	18.92	Bilobalide		325.1844	250.1201, 183.0110, 108.1780		*

^aCompounds isolated before from the plant.

^bQuantitative estimation of some identified compounds (μg g⁻¹) using/HPLC-DAD.

^cData was collected in the positive-ion mode.