TABLE 2.

UPLC-Q-Orbitrap HRMS data of the characterized compounds in RPS and WPS.

No	Chemical name	Formula	Error(δ)/ppm	Detected Mass (m/z) ion type	RT/min	MS fragments	R	W	Fold change
1	Sucrose	C12H22O11	−2.64	341.10898 [M−H]−	0.476	89.02345, 71.01282, 59.01281	+	+	−0.27
2	DL-Arginine	C6H14N4O2	−0.01	175.11879 [M + H]+	0.49	116.07079, 70.06573, 60.05629	+	+	−0.46
3	Choline	C5H13NO	0.02	104.10725 [M + H]+	0.492	87.04451, 60.08141	+	+	0.01
4	4-AMINOBUTANOATE	C4H9NO2	3.52	104.10721 [M + H]+	0.497	60.08141	+	+	−0.55
5	D-(−)-Fructose	C6H12O6	−0.03	179.05556 [M−H]−	0.498	89.02342, 71.01282, 59.01279	+	+	3.87
6	Adenosine	C10H13N5O4	0	268.1041 [M + H]+	0.506	136.0618	+	+	0.65
7	Adenine	C5H5N5	0	136.06171 [M + H]+	0.512	119.03548	+	+	0.28
8	L-Homoserine	C4H9NO3	0.01	120.06563 [M + H]+	0.516	74.06061, 56.05016	+	+	1.39
9	D-(+)-Proline	C5H9NO2	0.01	116.07075 [M + H]+	0.52	70.06571	+	+	−0.28
10	DL-Malic acid	C4H6O5	−0.06	133.01343 [M−H]−	0.521	115.00276, 71.01279	−	+	−
11	2-Hydroxyphenylalanine	C9H11NO3	0	182.08119 [M + H]+	0.53	136.07561, 123.04416	+	+	0.74
12	5-Hydroxymethyl-2-furaldehyde	C6H6O3	0.01	127.0391 [M + H]+	0.584	109.02828, 81.03403, 69.03411	−	+	−
13	Citric acid	C6H8O7	−0.02	191.01926 [M−H]−	0.679	111.00788, 87.00788, 85.02851	+	+	2.65
14	4-Oxoproline	C5H7NO3	−0.06	128.03452 [M−H]−	0.683	82.02883	+	+	−0.07
15	L-Pyroglutamic acid	C5H7NO3	0.02	130.05009 [M + H]+	0.685	84.04488	+	+	0.08
16	DEOXYRIBOSE	C5H10O4	−0.06	133.04982 [M−H]−	0.686	115.00275, 71.01279	−	+	−
17	2-Furoic acid	C5H4O3	−0.08	111.00792 [M−H]−	0.691	67.01788	−	+	−
18	Succinic acid	C4H6O4	−0.06	117.01862 [M−H]−	0.749	116.92767, 99.92487, 73.02848	+	−	−
19	DL-Norleucine	C6H13NO2	0.01	132.10201 [M + H]+	0.766	86.09688	+	+	−0.16
20	δ-Gluconic acid δ-lactone	C6H10O6	−0.02	177.04015 [M−H]−	0.947	129.01849, 99.00777, 71.01278	−	+	−
21	L-Phenylalanine	C9H11NO2	0	166.08632 [M + H]+	1.072	120.08093	+	+	0.38
22	Maltol	C6H6O3	0.02	127.03922 [M + H]+	1.149	109.02870, 81.03404	+	+	37.31
23	5′-S-Methyl-5′-thioadenosine	C11H15N5O3S	0	298.09686 [M + H]+	1.842	136.06171	+	−	−
24	Indole-3-acrylic acid	C11H9NO2	0	188.07062 [M + H]+	2.054	146.05997, 118.06531	+	−	−
25	Acetanilide	C8H9NO	0.01	136.07585 [M + H]+	3.404	69.0341	+	+	0.77
26	Dibenzylamine	C14H15N	0.01	198.12787 [M + H]+	5.23	91.0547	+	+	0.33
27	N-Feruloyloctopamine	C18H19NO5	0	330.13354 [M + H]+	6.028	310.10880, 161.02376	+	+	0.28
28	Azelaic acid	C9H16O4	−0.02	187.0972 [[M−H]−	6.83	125.09634	+	−	−
29	Sakuranetin	C16H14O5	0	287.09137 [M + H]+	6.906	167.03377	+	−	−
30	Luteolin	C15H10O6	0.01	285.04071 [M−H]−	9.117	133.02869	+	−	−
31	9-Oxo-ODE	C18H30O3	0	295.22687 [M + H]+	15.598	277.21628, 81.07051, 67.05489	+	+	−0.13
32	Nobiletin	C21H22O8	0	403.13889 [M + H]+	18.022	373.09167	−	+	−
33	3-n-Butylphathlide	C12H14O2	0	191.10666 [M + H]+	19.333	173.09607, 145.10110	−	+	−
34	Tangeritin	C20H20O7	0	373.12830 [M + H]+	20.041	343.08096	+	+	0.28
35	Bis(4-ethylbenzylidene)sorbitol	C24H30O6	0	415.21161 [M + H]+	22.746	119.08575	+	+	1.65
36	(+/−)12 (13)-DiHOME	C18H34O4	0.01	313.23883 [M−H]−	22.801	183.13852, 129.09145, 99.08057	+	+	0.54
37	Nootkatone	C15H22O	0	219.17438 [M + H]+	23.674	111.08067, 109.10144	+	+	4.96
38	Dodecyl sulfate	C12H26O4S	0.01	265.14804 [M−H]−	25.965	96.95911	+	+	1.28
39	Linoleoyl ethanolamide	C20H37NO2	0	324.28964 [M + H]+	30.213	62.06072	+	+	−0.06
40	4-Dodecylbenzenesulfonic acid	C18H30O3S	0.01	325.18448 [M−H]−	30.251	183.01152	+	+	2.41
41	Myristyl sulfate	C14H30O4S	0.01	293.1796 [M−H]−	30.546	96.95915	+	+	1.15
42	Oleanolic acid	C30H48O3	0	457.3679 [M + H]+	32.042	203.17940, 191.17934, 95.08601	+	+	0.65
43	Ursolic acid	C30H48O3	0	457.3678 [M + H]+	32.046	411.36203, 163.14288, 95.08600	−	+	−
44	16-Hydroxyhexadecanoic acid	C16H32O3	0.01	271.22824 [M−H]−	32.175	222.22221	−	+	−
45	Hexadecanamide	C16H33NO	0	256.2634 [M + H]+	32.486	102.09168, 88.07610, 57.07059	+	+	0.14
46	4-Methoxycinnamic acid	C10H10O3	0	179.07028 [M + H]+	32.736	161.05968, 133.06483	+	+	0.05
47	Oleamide	C18H35NO	0	282.27921 [M + H]+	32.98	72.08139	+	+	0.1
48	Stearamide	C18H37NO	0	284.29477 [M + H]+	33.765	116.10732	+	+	−0.95
49	Stearoyl Ethanolamide	C20H41NO2	−0.01	328.3208 [M + H]+	33.83	62.0607	+	+	−0.28
50	Tridemorph	C19H39NO	−0.01	298.31024 [M + H]+	34.906	102.09168	+	+	−0.30
51	1-Stearoylglycerol	C21H42O4	−0.01	359.31525 [M + H]+	35.019	95.08588, 71.08614, 57.07056	−	+	−
52	Docosanamide	C22H45NO	0	340.35739 [M + H]+	36.16	284.29462	+	+	−0.65

Notes: RT, retention time; R, RPS; W, WPS; +, present; −, absent.