Journal of Food Quality

Research Article

Rapid Identification of Chemical Constituents in Hericium erinaceus Based on LC-MS/MS Metabolomics

Table 1

Identification results of compounds in H. erinaceus.


Number	Retention time (min)	Molecular formula	Relative molecular weight (Da)	The measured values (m/z)	Adduct ions	Error (ppm)	Peak	Compound name	Compound type	mzVault best match	mzCloud best match	Level

1	0.743	C₁₇H₂₇N₃O₁₇P₂	607.08113	606.07379	[M − H]⁻	−0.72	143833617.1	Udp-n-acetylglucosamine	Nucleotides and analogues	NA	95.8	Level 2
2	0.826	C₇H₁₅NO₃	161.10508	162.11214	[M + H]⁺	−0.70	455483170.3	L(-)-Carnitine	Others	77.9	85.7	Level 2
3	0.869	C₄H₆O₅	134.02147	133.01422	[M − H]⁻	−0.41	23529567982	Dl-Malic acid	Organic acids	NA	98.8	Level 2
4	0.87	C₄H₄O₄	116.011	115.00369	[M − H]⁻	0.33	1996525749	Fumaric acid	Organic acids	90.7	98.1	Level 1
5	0.883	C₅H₇NO₃	129.04263	128.03534	[M − H]⁻	0.31	1198916725	4-Oxoproline	Amino acids	NA	88	Level 2
6	0.928	C₅H₁₂O₅	152.06831	151.0611	[M − H]⁻	−1.07	5339098404	Ribitol	Carbohydrates and derivatives	90.6	98.1	Level 1
7	0.939	C₆H₁₄O₆	182.07893	181.07164	[M − H]⁻	−0.61	3288369180	D-(-)-Mannitol	Carbohydrates and derivatives	93	98.4	Level 2
8	0.94	C₁₂H₂₂O₁₂	358.1107	357.10416	[M − H]⁻	−1.19	58626917.89	Lactobionic acid	Carbohydrates and derivatives	87.8	NA	Level 1
9	1.026	C₆H₁₄O₆	182.07914	183.0865	[M + H]⁺	0.55	272725138.5	Galactitol	Carbohydrates and derivatives	85.6	93.8	Level 1
10	1.061	C₉H₁₃N₃O₅	243.08565	487.17841	[2M + H]⁺	0.55	1565196711	Cytarabine	Nucleotides and analogues	79	85.6	Level 2
11	1.066	C₉H₁₁NO₃	181.07393	182.08116	[M + H]⁺	0.21	226778893.2	L-Tyrosine	Amino acids	86.5	91.3	Level 2
12	1.079	C₈H₁₄O₇	222.07377	221.06636	[M − H]⁻	−0.81	939035522.5	Ethyl-β-d-glucuronide	Others	NA	96.2	Level 2
13	1.08	C₉H₁₂N₂O₆	244.0691	243.0618	[M − H]⁻	−1.77	270847192.6	Uridine	Nucleotides and analogues	87.9	86.2	Level 2
14	1.084	C₆H₈O₇	192.02693	191.01961	[M − H]⁻	−0.38	2611016825	Citric acid	Organic acids	92.1	96.7	Level 1
15	1.088	C₅H₈O₅	148.03713	147.02985	[M − H]⁻	−0.31	355626048.3	D-α-hydroxyglutaric acid	Organic acids	NA	91.2	Level 2
16	1.094	C₆H₆O₆	174.0163	173.00929	[M − H]⁻	−0.82	116011083.2	Trans-aconitic acid	Organic acids	43.7	81.9	Level 2
17	1.095	C₇H₁₁NO₅	189.06359	188.05672	[M − H]⁻	−0.67	91397041.99	N-acetyl-dl-glutamic acid	Amino acids	NA	87.1	Level 2
18	1.099	C₆H₁₀O₆	178.04763	177.04068	[M − H]⁻	−0.59	177666674.9	Δ-Gluconic acid δ-lactone	Carbohydrates and derivatives	NA	90.6	Level 2
19	1.106	C₉H₈O₃	164.04747	182.0813	[M + NH4]⁺	0.74	246283118.7	2-Hydroxycinnamic acid	Phenylpropanoids	77.2	86.1	Level 2
20	1.134	C₄H₆O₄	118.02667	117.01939	[M − H]⁻	0.54	319647862.4	Succinic acid	Organic acids	91.9	91	Level 1
21	1.14	C₁₀H₁₃N₅O₄	267.09628	312.09454	[M + FA−H]⁻	−1.76	302054711.9	Adenosine	Nucleotides and analogues	86.1	85.2	Level 2
22	1.142	C₇H₁₀O₇	206.0424	205.03548	[M − H]⁻	−1.25	118715221	3-Hydroxy-3-(methoxycarbonyl) pentanedioic acid	Others	4.8	87.8	Level 2
23	1.143	C₅H₅N₅	135.05446	134.04736	[M − H]⁻	−0.25	111025841.7	Adenine	Nucleotides and analogues	76.2	81.1	Level 1
24	1.15	C₁₀H₁₃N₅O₅	283.0917	284.09888	[M + H]⁺	0.12	843230783.7	Guanosine	Nucleotides and analogues	84.8	NA	Level 2
25	1.153	C₅H₅N₅O	151.04949	152.05672	[M + H]⁺	0.53	291864775.2	Guanine	Nucleotides and analogues	80	91.6	Level 1
26	1.181	C₁₀H₁₃N₅O₃	251.10188	252.10921	[M + H]⁺	0.17	597456561.5	2′-Deoxyadenosine	Nucleotides and analogues	84.5	93.6	Level 2
27	1.187	C₆H₁₂O₆	180.06332	161.0457	[M − H − H₂O]⁻	−0.40	136214268.5	L-Sorbose	Carbohydrates and derivatives	66.2	89.4	Level 1
28	1.47	C₁₁H₁₅N₅O₄	281.11214	282.11905	[M + H]⁺	−0.94	592442404.4	2′-o-Methyladenosine	Nucleotides and analogues	NA	85.2	Level 2
29	3.116	C₁₁H₉NO₂	187.06332	188.07059	[M + H]⁺	−0.03	184845897.5	Indole-3-acrylic acid	Others	83.9	90.6	Level 2
30	3.123	C₁₁H₁₂N₂O₂	204.08972	203.08231	[M − H]⁻	−0.75	46680672.16	L-Tryptophan	Amino acids	92	92.9	Level 1
31	3.29	C₁₁H₁₅N₅O₃S	297.08932	298.09692	[M + H]⁺	−0.82	822526337.5	5′-s-Methyl-5′-thioadenosine	Nucleotides and analogues	NA	93	Level 2
32	4.218	C₆H₆O₃	126.03166	125.02444	[M − H]⁻	−0.27	23877907.51	Pyrogallol	Phenolic acids	85.7	69.8	Level 2
33	4.221	C₇H₆O₅	170.02147	169.01414	[M − H]⁻	−0.33	71859123.52	Gallic acid	Phenolic acids	85.5	84.6	Level 2
34	4.236	C₇H₁₂O₄	160.07347	159.06624	[M − H]⁻	−0.56	770557559.2	3-Methyladipic acid	Organic acids	87.1	96.9	Level 2
35	4.352	C₁₂H₁₂N₂O₂	216.08996	217.09717	[M + H]⁺	0.37	179365585.2	2,3,4,9-Tetrahydro-1h-β-carboline-3-carboxylic acid	Organic acids	NA	92.9	Level 2
36	4.734	C₆H₁₂O₃	132.07867	131.07133	[M − H]⁻	0.21	111408164.4	2-Hydroxycaproic acid	Organic acids	NA	89.2	Level 2
37	5.007	C₈H₁₅NO₃	173.10533	174.11256	[M + H]⁺	0.77	49085835.4	N-Acetyl-l-leucine	Amino acids	84.2	88.9	Level 2
38	5.273	C₈H₁₅NO₃	173.10522	172.09795	[M − H]⁻	0.17	228758811.1	2-(Acetylamino)hexanoic acid	Organic acids	NA	94.9	Level 2
39	5.495	C₉H₁₀O₃	166.06292	165.05562	[M − H]⁻	−0.47	71202767.79	L-(-)-3-Phenyllactic acid	Others	79.8	92.4	Level 2
40	5.783	C₁₁H₁₈N₂O₂	210.13664	211.14392	[M + H]⁺	−0.87	148811351.4	Cyclo(leucylprolyl)	Amino acids	NA	86.6	Level 2
41	5.832	C₈H₁₄O₄	174.08912	173.08185	[M − H]⁻	−0.50	361132054.6	Suberic acid	Organic acids	89.2	92.8	Level 2
42	5.85	C₁₁H₁₃NO₃	207.08931	206.08209	[M − H]⁻	−1.14	138547722	N-Acetyl-L-phenylalanine	Amino acids	89.4	88.5	Level 2
43	6.629	C₉H₁₄O₄	186.08906	185.0818	[M − H]⁻	−0.78	68946334.82	1-(Carboxymethyl)cyclohexanecarboxylic acid	Organic acids	NA	89.1	Level 2
44	7.097	C₁₂H₁₀N₄O₂	242.08046	243.08763	[M + H]⁺	0.35	161472292.4	Lumichrome	Others	89.6	39.1	Level 2
45	7.105	C₉H₁₆O₄	188.10468	187.09747	[M − H]^-	−0.97	3465873760	Azelaic acid	Organic acids	93.2	96.7	Level 1
46	7.755	C₁₂H₁₄O₂	190.09933	191.1066	[M + H]⁺	−0.27	20998200.24	Ligustilide	Others	87.5	NA	Level 2
47	7.998	C₁₂H₁₆O₃	208.10987	209.11719	[M + H]⁺	−0.38	8947399.972	Β-Asarone	Others	82	85.7	Level 2
48	8.296	C₁₀H₁₈O₄	202.12036	201.1131	[M − H]⁻	−0.74	435644695.3	3-Tert-butyladipic acid	Organic acids	NA	86.6	Level 2
49	8.504	C₁₅H₁₀O₆	286.04722	285.04053	[M − H]⁻	−1.80	17137849.28	Luteolin	Flavonoids	94.3	86.7	Level 2
50	9.458	C₁₅H₁₀O₅	270.05241	269.04538	[M − H]⁻	−1.52	9772253.507	Apigenin	Flavonoids	96.2	86.7	Level 1
51	9.756	C₁₆H₁₂O₆	300.06343	301.07077	[M + H]⁺	0.15	17886631.77	Diosmetin	Flavonoids	78	88.5	Level 2
52	9.757	C₁₆H₁₂O₆	300.06297	299.05612	[M − H]⁻	−1.39	10020073.46	Hispidulin	Flavonoids	93	79.8	Level 1
53	9.785	C₁₅H₂₀O₃	248.14096	249.14859	[M + H]⁺	−1.14	765330608.2	(3ar,8r,8ar,9ar)-8-Hydroxy-8a-methyl-3,5-bis(methylene)decahydronaphtho[2,3-b]furan-2(3 h)-one （	Others	81.7	89.9	Level 2
54	10.161	C₁₂H₁₈O₂	194.13062	195.13806	[M + H]⁺	−0.32	139186228.7	Sedanolide	Others	NA	88.1	Level 2
55	10.163	C₁₈H₃₄O₅	330.24027	329.23309	[M − H]⁻	−1.08	4975697767	(15z)-9,12,13-Trihydroxy-15-octadecenoic acid	Organic acids	NA	90.2	Level 2
56	10.459	C₁₂H₂₂O₄	230.15155	229.1442	[M − H]⁻	−1.13	18453143.37	Dodecanedioic acid	Organic acids	NA	90.1	Level 2
57	11.508	C₂₀H₃₀O₄	334.21425	335.22144	[M + H]⁺	−0.48	288459427.2	2-Hydroxy-4,5′,8a′-trimethyl-1′-oxo-4-vinyloctahydro-1′h-spiro[cyclopentane-1,2′-naphthalene]-5′-carboxylic acid	Organic acids	68.1	85.2	Level 2
58	11.573	C₁₀H₂₀O₃	188.14116	187.13385	[M − H]⁻	−0.46	61126120.09	10-Hydroxydecanoic acid	Organic acids	NA	85.5	Level 2
59	11.73	C₂₂H₂₆O₆	386.17282	387.17999	[M + H]⁺	−0.30	162320645.1	Bis(methylbenzylidene) sorbitol	Others	15.4	91.5	Level 2
60	11.791	C₁₆H₁₂O₅	284.06798	283.06070	[M − H]⁻	−1.75	19826019.94	Acacetin	Flavonoids	94.6	83.2	Level 1
61	11.863	C₁₅H₁₈O₃	246.12566	247.13295	[M + H]⁺	0.27	43672909.94	Arglabin	Terpenoids	65	86.7	Level 2
62	12.006	C₁₅H₂₀O₃	248.14096	249.14842	[M + H]⁺	−1.14	16706391.7	Atractylenolide III	Terpenoids	92.9	92.4	Level 1
63	12.437	C₁₄H₂₆O₄	258.18284	257.17584	[M − H]⁻	−1.03	3550240.872	Tetradecanedioic acid	Organic acids	NA	88.7	Level 2
64	12.818	C₂₀H₃₂O₃	320.23487	321.24219	[M + H]⁺	−0.87	240249419.6	3-Methyl-5-[(1 s,2 r,4ar)-1,2,4a,5-tetramethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl] pentanoic acid	Organic acids	78.1	90.5	Level 2
65	12.858	C₂₀H₃₂O₂	304.23998	305.24768	[M + H]⁺	−0.83	6899745.63	Arachidonic acid	Organic acids	61.9	89.3	Level 2
66	12.934	C₂₄H₃₀O₆	414.20434	415.21118	[M + H]⁺	0.24	1507553854	Bis(4-ethylbenzylidene) sorbitol	Others	NA	94.9	Level 2
67	12.976	C₉H₁₀O₃	166.06299	167.07022	[M + H]⁺	−0.02	92932147.44	Ethyl paraben	Others	84	87.1	Level 2
68	12.977	C₁₁H₁₄O₃	194.09427	195.1017	[M + H]⁺	−0.12	215420117.3	4-Ethoxy ethylbenzoate	Others	69	90.6	Level 2
69	13.247	C₁₈H₃₄O₄	314.24521	313.23795	[M − H]⁻	−1.60	1064033527	(±)9,10-Dihydroxy-12z-octadecenoic acid	Organic acids	NA	94.9	Level 2
70	13.379	C₁₂H₂₆O₄S	266.15457	265.14728	[M − H]⁻	−2.31	919909720.2	Dodecyl sulfate	Others	NA	94.3	Level 2
71	13.427	C₂₀H₂₈O₂	300.20881	301.21606	[M + H]⁺	−0.39	260138250.1	Isotretinoin	Organic acids	NA	85.1	Level 2
72	13.908	C₁₈H₃₅NO₂	297.26671	298.27426	[M + H]⁺	−0.22	57608549.56	2-Aminooctadec-4-yne-1,3-diol	Others	NA	92.4	Level 2
73	14.152	C₁₈H₂₈O₃	292.20372	293.21088	[M + H]⁺	−0.42	477279239	9 s,13r-12-Oxophytodienoic acid	Organic acids	NA	92.4	Level 2
74	14.574	C₁₂H₁₆O₂	192.11508	193.12238	[M + H]⁺	0.28	134018825.8	Senkyunolide A	Others	85.9	NA	Level 2
75	14.763	C₂₁H₄₄NO₇P	453.28511	452.27756	[M − H]^-	−0.95	115696629.3	Glycerophospho-n-palmitoyl ethanolamine	Others	NA	93.5	Level 2
76	14.975	C₁₈H₃₀O₂	278.22423	279.23184	[M + H]⁺	−1.24	3057598727	Α-Eleostearic acid	Unsaturated fatty acids	91	96.7	Level 2
77	15.058	C₁₈H₃₀O₃S	326.19129	325.18396	[M − H]⁻	−0.84	934129316.5	4-Dodecylbenzenesulfonic acid	Others	NA	92.4	Level 2
78	15.149	C₂₀H₃₂O₃	320.23482	321.24207	[M + H]⁺	−1.02	654199927.6	(3 s)-3-Methyl-5-[(1 s,8ar)-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl] pentanoic acid	Organic acids	64.3	89.1	Level 2
79	15.292	C₁₈H₃₀O₂	278.22423	279.23172	[M + H]⁺	−1.26	1402325459	Pinolenic acid	Organic acids	90.2	95.8	Level 2
80	15.332	C₁₄H₂₈O₃	244.20347	243.19621	[M − H]⁻	−1.52	22659032.03	(r)-3-Hydroxy myristic acid	Organic acids	NA	88.9	Level 2
81	15.832	C₁₈H₃₀O₃	294.2195	295.22685	[M + H]⁺	0.003	5846063601	9-Oxo-10(e),12(e)-octadecadienoic acid	Organic acids	NA	97.6	Level 2
82	16.357	C₃₀H₄₆O₄	470.33934	471.34756	[M + H]⁺	−0.57	30986480.74	18-β-glycyrrhetinic acid	Terpenoids	87.3	90.6	Level 2
83	17.175	C₂₀H₃₂O₃	320.23482	321.24222	[M + H]⁺	−1.02	129134534.2	Ginkgolic acid	Phenolic acids	66	86.1	Level 2
84	17.422	C₁₉H₃₂O₂	292.23998	293.24725	[M + H]⁺	−0.87	84449956.04	9(z),11(e),13(e)-Octadecatrienoic acid methyl ester	Others	NA	94	Level 2
85	17.727	C₂₀H₃₄O₂	306.25582	307.26297	[M + H]⁺	−0.21	59379266.82	Linolenic acid ethyl ester	Others	91.1	96.2	Level 2
86	17.935	C₂₁H₃₈O₄	354.27685	355.28397	[M + H]⁺	−0.44	469393052.8	1-Linoleoyl glycerol	Others	NA	94.4	Level 2
87	18.154	C₁₆H₃₂O₃	272.23457	271.22726	[M − H]-	−2.12	2322316874	16-Hydroxyhexadecanoic acid	Organic acids	NA	93.3	Level 2
88	18.184	C₂₂H₃₆O₃	348.26628	349.2735	[M + H]⁺	−0.47	79521502.69	3-Methyl-5-(5,5,8a-trimethyl-2-methylene-7-oxodecahydro-1-naphthalenyl) pentyl acetate	Others	NA	85	Level 2
89	18.301	C₂₀H₃₀O₃	318.21935	319.22678	[M + H]⁺	−0.46	87070678.64	11-α-hydroxy-17-methyltestosterone	Steroids	74.9	85.5	Level 2
90	18.528	C₁₆H₃₀O₂	254.22444	255.23161	[M + H]⁺	−0.54	93625271.65	Palmitoleic acid	Organic acids	79.8	97.2	Level 2
91	18.532	C₁₆H₃₀O₂	254.22421	253.21733	[M − H]⁻	−1.45	75050753.73	Δ2-Trans-hexadecenoic acid	Unsaturated fatty acids	NA	86.4	Level 2
92	18.608	C₁₈H₃₇NO₂	299.28227	300.28955	[M + H]⁺	−0.52	60691604.46	Palmitoyl ethanolamide	Others	NA	95.2	Level 2
93	18.618	C₂₀H₃₉NO₂	325.29787	326.30499	[M + H]⁺	−0.64	205900632.2	Oleoyl ethanolamide	Others	NA	94.2	Level 2
94	18.94	C₂₀H₃₂O₃	320.23475	319.228	[M − H]⁻	−1.22	11930213.5	5-[(3z)-5-Hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid	Organic acids	80.5	86.2	Level 2
95	18.948	C₁₈H₃₂O₂	280.23944	279.23248	[M − H]⁻	−2.81	1954067053	9(z),11(e)-Conjugated linoleic acid	Unsaturated fatty acids	85.8	87.3	Level 2
96	19.741	C₁₈H₃₅NO	281.27169	282.27902	[M + H]⁺	−0.61	800775254.3	Oleamide	Others	NA	97.3	Level 2
97	20.138	C₁₆H₃₃NO	255.25604	256.26334	[M + H]⁺	−0.68	144475650.8	Hexadecanamide	Others	NA	90.2	Level 2
98	20.821	C₂₀H₃₄O₂	306.25582	307.26343	[M + H]⁺	−0.21	6347388.901	Linolenic acid ethyl ester	Others	90.2	96.2	Level 1
99	20.977	C₂₁H₄₂O₄	358.30821	359.31543	[M + H]⁺	−0.27	268288479.9	1-Stearoylglycerol	Others	NA	89.1	Level 2
100	21.524	C₁₈H₃₄O₂	282.25578	283.26306	[M + H]⁺	−0.34	21237622.49	Ethyl palmitoleate	Others	64.8	93.9	Level 2
101	22.225	C₁₈H₃₇NO	283.28734	284.29741	[M + H]⁺	−0.61	133000171.1	Stearamide	Others	NA	90.6	Level 2
102	22.746	C₂₀H₃₈O₂	310.28707	311.29428	[M + H]⁺	−0.37	22068099.07	Ethyl oleate	Others	57.8	96.3	Level 2