Table 1.

Component identification results of 70% methanol extracts from D. officinale.

ID	Rt (min)	MW (g/mol)	Molecular Formula	Ionization Mode	Compounds	CAS
Flavonoids
1	3.90	624.14	C28H32O16	[M–H]−	Isorhamnetin-3-O-rutinoside	604-80-8
2	4.09	304.05	C15H12O7	[M–H]−	Taxifolin	480-18-2
3	4.28	448.08	C21H20O11	[M+H]+	Quercitrin	522-12-3
4	3.73	610.13	C27H30O16	[M–H]−	Rutin	153-18-4
5	3.65	464.08	C21H20O12	[M–H]−	Hyperin	482-36-0
6	5.81	316.05	C16H12O7	[M–H]−	Isorhamnetin	480-19-3
7	3.75	432.09	C21H20O10	[M+H]+	Apigenin 5-O-glucoside	28757-27-9
8	3.98	464.08	C21H20O12	[M–H]−	Isoquercitrin	482-35-9
9	3.75	442.07	C22H18O10	[M–H]−	(-)-Catechin gallate	130405-40-2
10	3.80	464.08	C21H20O12	[M–H]−	Spiraeoside	20229-56-5
11	5.45	272.06	C15H12O5	[M–H]−	Pinobanksin	548-82-3
12	6.19	316.05	C16H12O7	[M–H]−	Rhamnetin (7-O-Methxyl Quercetin)	90-19-7
13	5.55	302.07	C16H14O6	[M+H]+	Homoeriodictyol	446-71-9
14	6.81	286.07	C16H14O5	[M+H]+	Isosakuranetin (4'-Methylnaringenin)	480-43-3
15	4.05	580.15	C27H32O14	[M–H]−	Narirutin	14259-46-2
16	3.18	594.13	C27H30O15	[M+H]+	Apigenin 6,8-C-diglucoside	23666-13-9
17	3.52	564.12	C26H28O14	[M+H]+	Isoschaftoside	52012-29-0
18	3.46	448.08	C21H20O11	[M+H]+	Orientin	28608-75-5
19	4.00	464.08	C21H20O12	[M–H]−	Gossypitrin	491-50-9
20	3.97	450.10	C21H22O11	[M–H]−	Astilbin	29838-67-3
21	3.70	432.09	C21H20O10	[M–H]−	Isovitexin	29702-25-8
22	3.46	448.08	C21H20O11	[M–H]−	HoMoorientin	4261-42-1
23	3.34	564.12	C26H28O14	[M+H]+	Schaftoside	51938-32-0
24	4.29	303.04	C15H11O7	[M]+	Delphinidin chloride	528-53-0
25	5.97	316.05	C16H12O7	[M+H]+	Tamarixetin	603-61-2
26	3.98	301.06	C16H13O6	[M]+	Peonidin	134-01-0
27	3.38	610.13	C27H30O16	[M+H]+	Luteolin 3',7-di-O-glucoside	52187-80-1
28	5.86	330.06	C17H14O7	[M–H]−	Di-O-methylquercetin	2068/2/2
29	3.96	578.14	C27H30O14	[M+H]+	Apigenin 7-rutinoside (Isorhoifolin)	552-57-8
30	3.79	594.13	C27H30O15	[M–H]−	Kaempferol 3-O-rutinoside (Nicotiflorin)	17650-84-9
31	5.54	272.06	C15H12O5	[M–H]−	Naringenin	480-41-1
32	3.72	434.10	C21H22O10	[M–H]−	Isohemiphloin	3682-02-8
33	3.77	448.08	C21H20O11	[M+H]+	Luteolin 7-O-glucoside (Cynaroside)	5373-11-5
34	5.47	272.06	C15H12O5	[M+H]+	Naringenin chalcone	73692-50-9
35	3.81	464.08	C21H20O12	[M–H]−	Quercetin 3-O-glucoside (Isotrifoliin)	21637-25-2
36	3.49	578.14	C27H30O14	[M+H]+	Vitexin 2”-O-β-L-rhamnoside	64820-99-1
37	5.01	284.06	C16H12O5	[M+H]+	Calycosin	20575-57-9
38	5.60	272.06	C15H12O5	[M+H]+	Butin	492-14-8
39	3.56	610.13	C27H30O16	[M–H]−	Bioquercetin	52525-35-6
40	5.74	300.05	C16H12O6	[M+H]+	Hispidulin	1447-88-7
41	5.90	330.06	C17H14O7	[M+H]+	Jaceosidin	18085-97-7
42	3.86	432.09	C21H20O10	[M+H]+	Apigenin-8-C-glucoside	3681-93-4
43	3.02	610.13	C27H30O16	[M+H]+	Luteolin-6,8-di-C-glucoside	29428-58-8
44	3.73	432.09	C21H20O10	[M+H]+	Genistein 8-C-glucoside	66026-80-0
45	3.77	446.10	C22H22O10	[M+H]+	Calycosin-7-glucoside	20633-67-4
46	5.63	270.04	C15H10O5	[M+H]+	Apigenin	520-36-5
47	3.31	610.13	C27H30O16	[M+H]+	Luteolin-7,3'-Di-O-β-D-Glucoside	257-724-7
48	3.75	594.13	C27H30O15	[M+H]+	Lonicerin	20633-84-5
49	3.55	578.14	C27H30O14	[M+H]+	Violanthin	40581-17-7
Lignans and Coumarins
50	5.36	358.13	C20H22O6	[M–H]−	Pinoresinol	487-36-5
51	5.74	160.05	C10H8O2	[M+H]+	6-MethylCoumarin	92-48-8
52	2.71	340.07	C15H16O9	[M–H]−	Esculin(6,7-DihydroxyCoumarin-6-glucoside)	531-75-9
53	3.01	354.08	C16H18O9	[M+H]+	Scopolin	531-44-2
54	4.00	192.04	C10H8O4	[M+H]+	Scopoletin(7-Hydroxy-5-methoxycoumarin)	92-61-5
55	4.48	162.03	C9H6O3	[M–H]−	4-Hydroxycoumarin	1076-38-6
56	3.34	682.21	C32H42O16	[M–H]−	Pinoresinol diglucoside	63902-38-5
57	4.16	550.18	C27H34O12	[M–H]−	Eucommin A	99633-12-2
58	5.21	418.14	C22H26O8	[M–H]−	(+)-Syringaresinol	21453-69-0
59	5.30	388.13	C21H24O7	[M–H]−	Medioresinol	40957-99-1
60	7.82	368.11	C21H20O6	[M+H]+	Glycycoumarin	94805-82-0
Lipid
61	7.48	314.22	C18H34O4	[M–H]−	9,10-Dihydroxy-12-octadecenoic acid	263399-34-4
62	9.03	296.21	C18H32O3	[M–H]−	13-Hydroxy-9,11-octadecadienoic acid	5204-88-6
63	9.03	296.21	C18H32O3	[M–H]−	9-Hydroxy-10,12-octadecadienoic acid	15514-85-9
64	10.85	228.19	C14H28O2	[M–H]−	Myristic Acid	544-63-8
65	0.76	257.10	C8H20NO6P	[M+H]+	Choline alfoscerate	28319-77-9
66	10.02	523.33	C26H54NO7P	[M+H]+	1-Stearoyl-sn-glycero-3-phosphocholine	19420-57-6
67	8.99	479.27	C23H46NO7P	[M–H]−	LysoPE 18:1	89576-29-4
68	11.38	242.21	C15H30O2	[M–H]−	Pentadecanoic Acid	1002-84-2
69	10.85	254.21	C16H30O2	[M–H]−	Palmitoleic Acid	373-49-9
70	10.78	278.21	C18H30O2	[M–H]−	γ-Linolenic Acid	506-26-3
71	10.56	278.21	C18H30O2	[M–H]−	α-Linolenic Acid	463-40-1
72	10.96	304.22	C20H32O2	[M–H]−	Arachidonic Acid	506-32-1
73	10.81	328.22	C22H32O2	[M–H]−	Cis-4,7,10,13,16,19-Docosahexaenoic Acid(C22:6n3)	6217-54-5
74	11.47	268.22	C17H32O2	[M–H]−	Cis-10-Heptadecenoic Acid	29743-97-3
75	12.11	282.23	C18H34O2	[M–H]−	Elaidic Acid	112-79-8
76	9.14	186.15	C11H22O2	[M–H]−	Undecylic Acid	112-37-8
77	7.19	272.21	C16H32O3	[M–H]−	16-Hydroxy hexadecanoic acid	506-13-8
78	11.05	284.25	C18H36O2	[M–H]−	Stearic Acid	57-11-4
79	11.90	282.23	C18H34O2	[M–H]−	11-Octadecanoic acid(Vaccenic acid)	506-17-2
80	6.53	216.16	C12H24O3	[M–H]−	12-Hydroxydodecanoic acid	505-95-3
81	8.74	495.30	C24H50NO7P	[M+H]+	LysoPC 16:0	17364-16-8
82	8.68	453.25	C21H44NO7P	[M+H]+	LysoPE 16:0	53862-35-4
83	8.91	278.21	C18H30O2	[M+H]+	Punicic acid	544-72-9
84	9.62	200.16	C12H24O2	[M–H]−	Lauric acid	143-07-7
85	8.92	296.21	C18H32O3	[M–H]−	9,10-EODE	65167-83-1
86	8.37	294.20	C18H30O3	[M–H]−	9-HOTrE	89886-42-0
87	9.12	294.20	C18H30O3	[M–H]−	9-KODE	54232-59-6
88	7.77	294.20	C18H30O3	[M–H]−	13-HOTrE(r)	74784-20-6
89	9.70	296.21	C18H32O3	[M–H]−	12,13-EODE	6799-85-5
90	11.01	310.26	C20H38O2	[M–H]−	Eicosenoic acid	26764-41-0
91	12.09	308.25	C20H36O2	[M–H]−	Eicosadienoic acid	5598-38-9
92	6.14	288.21	C16H32O4	[M–H]−	10,16-Dihydroxy-palmitic acid	3233-90-7
93	9.23	354.25	C21H38O4	[M+H]+	Glyceryl linoleate	26545-74-4
94	9.68	330.25	C19H38O4	[M+H]+	Glycerin Monopalmitate	542-44-9
95	7.30	301.27	C18H39NO2	[M+H]+	D-erythro-Dihydrosphingosine	764-22-7
Amino acids and their derivatives
96	0.89	144.09	C7H14NO${}_2^{+}$	[M]+	Proline βine (ProBet)	1195-94-4
97	0.91	129.07	C6H11NO2	[M+H]+	Pipecolic acid	4043-87-2
98	0.89	143.09	C7H13NO2	[M+H]+	1,2-N-Methylpipecolic acid	7730-87-2
99	0.74	132.05	C4H8N2O3	[M+H]+	L-Asparagine Anhydrous	70-47-3
100	0.76	131.05	C5H9NO3	[M+H]+	Trans-4-Hydroxy-L-proline	51-35-4
101	0.71	133.03	C4H7NO4	[M–H]−	L-Aspartic Acid	56-84-8
102	0.77	240.01	C6H12N2O4S2	[M+H]+	L-(-)-Cystine	56-89-3
103	1.20	131.09	C6H13NO2	[M+H]+	L-Leucine	61-90-5
104	1.13	181.07	C9H11NO3	[M+H]+	L-(-)-Tyrosine	60-18-4
105	0.68	155.06	C6H9N3O2	[M+H]+	L-Histidine	71-00-1
106	0.84	117.07	C5H11NO2	[M+H]+	L-Valine	72-18-4
107	1.23	131.09	C6H13NO2	[M+H]+	L-Isoleucine	73-32-5
108	0.73	174.10	C6H14N4O2	[M+H]+	L-(+)-Arginine	74-79-3
109	0.67	169.08	C7H11N3O2	[M+H]+	3-N-Methyl-L-histidine	368-16-1
110	2.47	204.08	C11H12N2O2	[M–H]−	L-Tryptophan	73-22-3
111	2.49	280.09	C13H16N2O5	[M+H]+	Asp-phe	13433-09-5
112	3.52	312.13	C18H20N2O3	[M+H]+	Phe-Phe	2577-40-4
113	1.92	188.10	C8H16N2O3	[M+H]+	N-Glycyl-L-leucine	869-19-2
114	1.24	129.04	C5H7NO3	[M–H]−	5-Oxoproline	149-87-1
115	0.76	105.04	C3H7NO3	[M–H]−	D-Serine	312-84-5
116	0.75	303.13	C12H21N3O6	[M+H]+	Nicotianamine	34441-14-0
117	0.79	131.05	C5H9NO3	[M+H]+	Cis-4-Hydroxy-D-proline	2584-71-6
118	1.35	131.09	C6H13NO2	[M+H]+	α-Aminocaproic acid	327-57-1
119	1.25	612.12	C20H32N6O12S2	[M–H]−	Oxidized Glutathione	121-24-4
120	2.29	236.10	C12H16N2O3	[M+H]+	DL-Alanyl-DL-phenylalanine	1999-45-7
121	3.54	278.15	C15H22N2O3	[M+H]+	Leucylphenylalanine	56217-82-4
122	1.86	188.10	C8H16N2O3	[M+H]+	Glycylisoleucine	19461-38-2
123	2.26	222.09	C11H14N2O3	[M+H]+	Glycylphenylalanine	721-66-4
124	3.83	246.09	C13H14N2O3	[M–H]−	Acetyltryptophan	2280-01-5
125	0.79	115.06	C5H9NO2	[M+H]+	L-Proline	147-85-3
126	0.76	175.08	C6H13N3O3	[M+H]+	L-Citrulline	372-75-8
127	0.83	147.05	C5H9NO4	[M+H]+	L-Glutamic acid	56-86-0
128	0.68	146.10	C6H14N2O2	[M+H]+	L-(+)-Lysine	56-87-1
129	1.22	211.07	C10H13NO4	[M+H]+	(-)-3-(3,4-Dihydroxyphenyl)-2-methylalanine	555-30-6
130	1.02	188.10	C8H16N2O3	[M+H]+	N6-Acetyl-L-lysine	692-04-6
131	0.75	160.08	C6H12N2O3	[M–H]−	D-Alanyl-D-Alanine	923-16-0
132	1.17	188.07	C7H12N2O4	[M–H]−	N-α-Acetyl-L-glutamine	2490-97-3
133	1.12	216.11	C8H16N4O3	[M+H]+	N-α-Acetyl-L-arginine	155-84-0
134	0.72	169.08	C7H11N3O2	[M+H]+	1-Methylhistidine	332-80-9
135	0.68	146.06	C5H10N2O3	[M+H]+	L-Glutamine	56-85-9
136	0.73	190.08	C7H14N2O4	[M+H]+	2,6-Diaminooimelic acid	583-93-7
137	1.20	137.08	C8H11NO	[M+H]+	L-Tyramine	51-67-2
138	1.14	307.07	C10H17N3O6S	[M–H]−	Glutathione reduced form	70-18-8
139	1.18	149.04	C5H11NO2S	[M+H]+	L-Methionine	63-68-3
140	1.58	220.08	C11H12N2O3	[M+H]+	5-Hydroxy-L-tryptophan	56-69-9
141	0.84	117.07	C5H11NO2	[M+H]+	DL-Norvaline	760-78-1
142	1.40	162.04	C6H10O5	[M–H]−	3-Hydroxy-3-methylpentane-1,5-dioic acid	503-49-1
143	0.74	103.06	C4H9NO2	[M+H]+	2-Aminoisobutyric acid	62-57-7
144	0.75	103.06	C4H9NO2	[M+H]+	N,N-Dimethylglycine	1118-68-9
145	0.68	188.11	C7H16N4O2	[M+H]+	H-HomoArg-OH	156-86-5
146	1.15	197.06	C9H11NO4	[M+H]+	3,4-Dihydroxy-DL-phenylalanine	63-84-3
147	3.90	290.11	C15H18N2O4	[M–H]−	N-Acetyl-DL-tryptophan	87-32-1
148	1.91	165.07	C9H11NO2	[M+H]+	Phenylalanine	63-91-2
Alkaloids
149	0.60	202.20	C10H26N4	[M+H]+	Spermine	71-44-3
150	0.78	117.07	C5H11NO2	[M+H]+	Betaine	107-43-7
151	3.79	550.12	C24H26N2O13	[M+H]+	Batanin	7659-95-2
152	0.80	161.06	C6H11NO4	[M+H]+	DL-2-Aminoadipic acid	542-32-5
153	0.84	153.07	C8H11NO2	[M+H]+	Dopamine hydrochloride	62-31-7
154	5.77	270.08	C16H14O4	[M+H]+	Isomethacin	74560-05-7
155	1.89	135.05	C5H5N5	[M+H]+	Aminopurine	452-06-2
156	0.74	103.09	C5H13NO	[M+H]+	Choline	62-49-7
157	2.27	234.12	C13H18N2O2	[M+H]+	N-p-Coumaroyl putrescine	34136-53-3
158	0.64	130.11	C5H14N4	[M+H]+	Agmatine	306-60-5
159	2.47	117.05	C8H7N	[M+H]+	Indole	120-72-9
160	2.42	473.14	C20H23N7O7	[M+H]+	10-Formyl-THF	2800-34-2
161	6.53	342.26	C19H38N2O3	[M+H]+	Cocamidopropyl βine	86438-79-1
162	0.79	137.04	C7H7NO2	[M+H]+	Trigonelline	535-83-1
163	0.72	130.10	C6H14N2O	[M+H]+	N-Acetylputrescine	18233-70-0
164	6.09	350.02	C16H11N2NaO4S	[M–Na]−	Shikonin	523-44-4
165	9.01	516.31	C33H44N2O3	[M+CH3COOH-H]−	Dendrocrepine	51020-39-4
166	9.19	516.31	C33H44N2O3	[M+CH3COOH-H]−	Isodendrocrepine	50906-94-0
167	2.11	264.17	C15H24N2O2	[M+H]+	Sophoranol	3411-37-8
168	1.20	131.09	C6H13NO2	[M+H]+	6-Deoxyfagomine	197449-09-5
169	2.94	310.15	C16H24NO${}_5^{+}$	[M]+	Sinapine	18696-26-9
170	2.88	280.14	C15H22NO${}_4^{+}$	[M]+	Feruloylcholine	85927-25-9
171	4.79	283.11	C17H17NO3	[M+H]+	N-p-Coumaroyltyramine	36417-86-4
172	6.03	624.22	C36H36N2O8	[M+H]+	Cannabisin F	163136-19-4
173	4.76	313.13	C18H19NO4	[M+H]+	N-Trans-feruloyltyramine	66648-43-9
174	4.91	313.13	C18H19NO4	[M+H]+	N-Cis-feruloyltyramine	80510-09-4
Phenolic acids
175	4.03	194.05	C10H10O4	[M–H]−	Ferulic acid	1135-24-6
176	3.38	198.04	C9H10O5	[M–H]−	Syringic acid	530-57-4
177	3.29	168.04	C8H8O4	[M–H]−	Vanillic acid	121-34-6
178	3.86	180.07	C10H12O3	[M–H]−	Coniferyl alcohol	458-35-5
179	4.09	152.04	C8H8O3	[M–H]−	2-Methoxybenzoic acid	529-75-9
180	2.74	354.08	C16H18O9	[M–H]−	Chlorogenic acid	327-97-9
181	3.97	152.04	C8H8O3	[M–H]−	Vanillin	121-33-5
182	3.69	122.03	C7H6O2	[M–H]−	4-Hydroxybenzaldehyde	123-08-0
183	3.05	138.03	C7H6O3	[M–H]−	4-Hydroxybenzoic acid	99-96-7
184	3.83	210.08	C11H14O4	[M–H]−	Sinapyl alcohol	537-33-7
185	2.85	154.02	C7H6O4	[M–H]−	2,4-Dihydroxy benzoic acid	89-86-1
186	2.72	342.11	C16H22O8	[M–H]−	Coniferin	531-29-3
187	3.31	786.22	C35H46O20	[M–H]−	Echinacoside	82854-37-3
188	4.28	666.18	C31H38O16	[M–H]−	2'-Acetylacteoside	94492-24-7
189	5.53	178.06	C10H10O3	[M–H]−	Trans-4-Hydroxycinnamic Acid Methyl Ester	19367-38-5
190	4.10	182.05	C9H10O4	[M–H]−	Syringic Aldehyde	134-96-3
191	4.09	194.05	C10H10O4	[M–H]−	Trans-ferulic acid	537-98-4
192	3.14	180.04	C9H8O4	[M–H]−	Caffeic acid	331-39-5
193	5.22	148.05	C9H8O2	[M–H]−	Cinnamic acid	140-10-3
194	3.05	138.06	C8H10O2	[M–H]−	Tyrosol	501-94-0
195	4.01	224.06	C11H12O5	[M–H]−	Sinapic acid	530-59-6
196	3.15	386.10	C17H22O10	[M–H]−	1-O-β-D-Glucopyranosyl sinapate	78185-48-5
197	3.79	164.04	C9H8O3	[M+H]+	p-Coumaric acid	501-98-4
198	4.43	208.06	C11H12O4	[M–H]−	Sinapinaldehyde	4206-58-0
199	2.30	316.10	C14H20O8	[M–H]−	Cimidahurinine	142542-89-0
200	2.45	154.02	C7H6O4	[M–H]−	Gentisic acid	490-79-9
201	11.72	256.22	C16H32O2	[M–H]−	Hexadecanoic acid	1957/10/3
202	2.38	296.04	C13H12O8	[M–H]−	Cis-Coutaric acid	27174-07-8
203	2.87	354.08	C16H18O9	[M+H]+	4-Caffeoylquinic acid	905-99-7
204	9.71	148.01	C8H4O3	[M+H]+	Phthalic anhydride	85-44-9
205	1.75	170.02	C7H6O5	[M–H]−	Gallic acid	149-91-7
206	2.55	154.02	C7H6O4	[M–H]−	Protocatechuic acid	99-50-3
Nucleotides and their derivatives
207	1.19	244.06	C9H12N2O6	[M–H]−	Uridine	58-96-8
208	0.75	111.04	C4H5N3O	[M+H]+	Cytosine	71-30-7
209	1.13	125.05	C5H7N3O	[M+H]+	5-Methylcytosine	554-01-8
210	1.37	345.03	C10H12N5O7P	[M–H]−	Guanosine 3',5'-cyclic monophosphate	7665-99-8
211	1.77	284.06	C10H12N4O6	[M–H]−	Xanthosine	146-80-5
212	0.79	334.04	C11H15N2O8P	[M+H]+	β-Nicotinamide mononucleotide	1094-61-7
213	1.84	329.04	C10H12N5O6P	[M–H]−	Cyclic AMP	60-92-4
214	1.43	268.07	C10H12N4O5	[M–H]−	9-(β-D-Arabinofuranosyl) hypoxanthine	7013-16-3
215	1.14	663.08	C21H27N7O14P2	[M+H]+	Nicotinic acid adenine dinucleotide	53-84-9
216	1.14	347.05	C10H14N5O7P	[M+H]+	Adenosine 5'-monophosphate	61-19-8
217	1.12	566.03	C15H24N2O17P2	[M–H]−	Uridine 5'-diphospho-D-glucose	133-89-1
218	1.13	136.03	C5H4N4O	[M+H]+	Hypoxanthine	68-94-0
219	1.12	135.05	C5H5N5	[M+H]+	Adenine	73-24-5
220	0.85	151.04	C5H5N5O	[M+H]+	2-Hydroxy-6-aminopurine	3373-53-3
221	1.88	267.08	C10H13N5O4	[M+H]+	Adenosine	58-61-7
222	2.08	242.08	C10H14N2O5	[M+H]+	Thymidine	50-89-5
223	1.15	151.04	C5H5N5O	[M+H]+	Guanine	73-40-5
224	1.37	136.03	C5H4N4O	[M+H]+	Allopurinol	315-30-0
225	1.46	283.08	C10H13N5O5	[M+H]+	Guanosine	118-00-3
226	1.68	267.08	C10H13N5O4	[M+H]+	Deoxyguanosine	961-07-9
227	1.13	227.08	C9H13N3O4	[M+H]+	Deoxycytidine	951-77-9
228	2.85	297.08	C11H15N5O3S	[M+H]+	5'-Deoxy-5'-(methylthio)adenosine	2457-80-9
229	0.68	403.99	C9H14N2O12P2	[M–H]−	Uridine 5'-diphosphate	27821-45-0
230	1.14	331.05	C10H14N5O6P	[M+H]+	2'-Deoxyadenosine-5'-monophosphate	653-63-4
231	1.23	324.02	C9H13N2O9P	[M–H]−	Uridine 5'-monophosphate	58-97-9
232	2.17	383.09	C14H17N5O8	[M+H]+	N6-Succinyl Adenosine	4542-23-8
233	0.82	243.07	C9H13N3O5	[M+H]+	Cytidine	65-46-3
234	1.96	251.09	C10H13N5O3	[M+H]+	Deoxyadenosine	958-09-8
235	2.23	311.11	C12H17N5O5	[M+H]+	2-(Dimethylamino)guanosine	2140-67-2
Organic acid
236	2.09	118.06	C5H10O3	[M–H]−	3-Hydroxy-3-methyl butyric acid	625-08-1
237	0.94	174.04	C7H10O5	[M–H]−	Shikimic acid	138-59-0
238	1.31	118.02	C4H6O4	[M–H]−	Succinic acid	110-15-6
239	4.43	188.09	C9H16O4	[M–H]−	Anchoic Acid	123-99-9
240	0.97	134.02	C4H6O5	[M–H]−	L-(-)-Malic acid	636-61-3
241	1.13	192.05	C7H12O6	[M–H]−	Kinic acid	77-95-2
242	0.84	192.02	C6H8O7	[M–H]−	Citric Acid	77-92-9
243	0.86	138.04	C6H6N2O2	[M–H]−	UROCANIC ACID(RG)	104-98-3
244	0.95	166.04	C5H10O6	[M–H]−	D-Xylonic acid	526-91-0
245	1.11	116.01	C4H4O4	[M–H]−	Fumaric acid	110-17-8
246	1.32	118.02	C4H6O4	[M–H]−	Methylmalonic acid	516-05-2
247	2.08	132.04	C5H8O4	[M–H]−	2-Methylsuccinic acid	498-21-5
248	6.12	230.14	C12H22O4	[M–H]−	Dodecanedioic aicd	693-23-2
249	0.77	145.08	C5H11N3O2	[M+H]+	4-Guanidinobutyric acid	463-00-3
250	2.64	154.02	C7H6O4	[M–H]−	2,3-Dihydroxybenzoic Acid	303-38-8
251	2.63	132.07	C6H12O3	[M–H]−	5-Hydroxyhexanoic acid	185956-02-9
252	5.02	202.11	C10H18O4	[M–H]−	Sebacate	111-20-6
253	1.00	131.09	C6H13NO2	[M+H]+	6-Aminocaproic acid	60-32-2
254	0.59	174.01	C6H6O6	[M+H]+	Trans-Citridic acid	4023-65-8
255	0.77	103.06	C4H9NO2	[M+H]+	γ-Aminobutyric acid	56-12-2
256	0.69	142.02	C6H6O4	[M–H]−	Trans,trans-Muconic acid	3588-17-8
Terpenes
257	8.42	236.16	C15H24O2	[M+H]+	Prehelminthosporol	1619-13-2
258	11.20	286.21	C20H30O	[M–H]−	Ferruginol	514-62-5
259	8.02	488.32	C30H48O5	[M–H]−	Rutundic acid	20137-37-5
260	2.42	376.12	C16H24O10	[M+NH4]+	Adoxosidic acid	84375-46-2
Others
261	1.49	122.04	C6H6N2O	[M+H]+	Nicotinamide	98-92-0
262	0.76	180.05	C6H12O6	[M–H]−	D-(+)-Glucose	50-99-7
263	0.77	152.06	C5H12O5	[M–H]−	Ribitol	488-81-3
264	0.74	182.07	C6H14O6	[M–H]−	D-Sorbitol	50-70-4
265	3.21	376.12	C17H20N4O6	[M+H]+	Riboflavin	83-88-5
266	0.72	342.10	C12H22O11	[M–H]−	D-(+)-TrehaloseAnhydrous	99-20-7
267	0.73	152.06	C5H12O5	[M–H]−	D-Arabitol	488-82-4
268	0.76	152.06	C5H12O5	[M–H]−	L-Arabitol	7643-75-6
269	2.39	121.08	C8H11N	[M+H]+	Phenethylamine	64-04-0
270	0.71	141.01	C2H8NO4P	[M–H]−	O-Phosphorylethanolamine	1071-23-4
271	0.69	260.02	C6H13O9P	[M–H]−	D-Glucose 6-phosphate	56-73-5
272	10.80	325.27	C20H39NO2	[M+H]+	N-Oleoylethanolamine	111-58-0
273	2.75	278.11	C11H22N2O4S	[M–H]−	(R)-Pantetheine	496-65-1
274	0.75	342.10	C12H22O11	[M–H]−	Galactinol	3687-64-7
275	0.78	260.02	C6H13O9P	[M–H]−	Glucose-1-phosphate	59-56-3
276	0.78	182.07	C6H14O6	[M–H]−	Mannitol	87-78-5
277	0.73	342.10	C12H22O11	[M–H]−	Melibiose	585-99-9
278	2.28	219.10	C9H17NO5	[M+H]+	D-Pantothenic Acid	79-83-4
279	6.34	214.09	C14H14O2	[M–H]−	Dihydropinosylvin	14531-52-3
280	0.80	504.14	C18H32O16	[M–H]−	Panose	33401-87-5
281	0.69	422.06	C12H23O14P	[M–H]−	Trehalose 6-phosphate	4484-88-2
282	0.82	221.08	C8H15NO6	[M+H]+	N-Acetyl-D-galactosamine	1811-31-0
283	0.89	176.02	C6H8O6	[M–H]−	D-Glucurono-6,3-lactone	32449-92-6
284	0.82	342.10	C12H22O11	[M–H]−	Isomaltulose	13718-94-0
285	0.86	364.08	C12H21O11Na	[M+H]+	Turanose	547-25-1
286	1.11	123.03	C6H5NO2	[M+H]+	Nicotinic acid	59-67-6
287	0.77	152.06	C5H12O5	[M–H]−	Xylitol	87-99-0
288	0.74	180.05	C6H12O6	[M–H]−	Inositol	87-89-8
289	0.78	342.10	C12H22O11	[M–H]−	D-(+)-Sucrose	57-50-1
290	0.70	196.05	C6H12O7	[M–H]−	Gluconic acid	526-95-4
291	1.31	120.06	C7H8N2	[M+H]+	Benzamidine	618-39-3
292	2.29	205.12	C9H19NO4	[M+H]+	Pantothenol	16485-10-2
293	1.11	169.07	C8H11NO3	[M+H]+	Pyridoxine	65-23-6
294	0.75	182.07	C6H14O6	[M–H]−	Dulcitol	608-66-2
295	0.81	178.04	C6H10O6	[M–H]−	L-Gulonic-γ-lactone	1128-23-0
296	1.67	183.05	C8H9NO4	[M+H]+	4-Pyridoxic acid	82-82-6
297	4.53	188.09	C9H16O4	[M–H]−	Eucommiol	55930-44-4
298	4.68	228.07	C14H12O3	[M–H]−	9,10-Dihydrophenanthrene	776-35-2
299	3.55	410.17	C21H30O8	[M+H]+	Onitin-2'-O-D-glucoside	76947-60-9
300	6.10	242.08	C15H14O3	[M+H]+	Hircinol	41060-05-3
301	0.83	150.04	C5H10O5	[M–H]−	D-(-)-Arabinose	10323-20-3
302	6.76	270.04	C15H10O5	[M+H]+	Phosphoenolpyruvate	481-72-1
303	3.37	578.12	C30H26O12	[M+H]+	Procyanidin B3	23567-23-9
304	3.93	496.27	C27H44O8	[M+H]+	Podecdysone C	19458-46-9