Systematic Characterization of the Chemical Components of Canna edulis Ker-Gawl Based on UHPLC Q-Exactive Orbitrap MS Technology

Table 1

Identification of chemical components in Canna edulis Ker based on UHPLC Q-Exactive Orbitrap MS.

No.	Compound	t R(min)	Formula	Measured value (m/z)	Theoretical value (m/z)	Error (ppm)	Fragment ions (m/z)	Mode	Compound type	Structure
1	α, α-Trehalose	0.834	C12H22O11	341.109 10	341.107 84	0.490	341.108 98; 179.056 08; 161.045 50; 143.034 90; 119.034 90; 113.024 42; 101.024 35; 89.024 41; 71.013 82; 59.013 84;	Neg	Sugars and their derivatives
2	D- (-)-Glutamine	0.840	C5H10N2O3	145.061 83	145.060 77	−0.250	145.061 77; 127.051 22; 128.035 29; 125.035 48; 109.040 73; 102.055 89; 101.071 80; 84.045 46;	Neg	Amino acids
3	D- (-)-quinic acid	0.951	C7H12O6	191.056 12	191.055 01	0.050	191.056 12; 173.045 41; 127.039 98; 111.008 74; 87.008 74; 85.029 48	Neg	Organic acids
4	Asparagine	0.978	C4H7NO4	131.045 94	131.046 22	−0.140	131.045 94; 114.019 65; 113.035 70; 111.020 13; 87.056 59; 72.009 07; 70.029 80	Neg	Amino acids
5	Citric acid	1.000	C6H8O7	191.019 74	191.019 74	0.180	173.046 17; 146.938 60; 129.019 18; 111.008 75; 102.948 79; 87.008 76; 85.029 50	Neg	Organic acids
6	4-Oxoproline	1.117	C5H7NO3	128.035 28	128.034 22	−0.180	88.040 49; 85.029 64; 82.029 90; 69.435 51; 57.034 45;	Neg	Amino acids
7	Succinic acid	1.126	C4H6O4	117.019 33	117.018 24	−0.190	117.019 33; 99.008 74; 73.029 46	Neg	Organic acids
8	Gallic acid	1.191	C7H6O5	169.014 14	169.013 15	−0.330	169.014 14; 126.02801; 125.024 35; 124.040 34; 78.959 02	Neg	Organic acids/phenolic acids
9	Pantothenic acid	1.318	C9H17NO5	218.103 42	218.103 47	0.130	218.103 47; 146.082 24; 88.040 41; 71.013 82	Neg	Organic acids
10	6-Methoxysalicylic acid	1.398	C8H8O4	167.034 97	167.034 91	−0.050	167.034 91; 123.045 15	Neg	Organic acids/phenolic acids
11	Catechol	1.595	C6H6O2	109.029 49	109.028 41	−0.350	109.029 49; 108.021 55; 91.01882; 81.03461	Neg	Phenols
12	DL-4-hydroxyphenyllactic acid	1.745	C9H10O4	181.050 67	181.049 54	−0.100	181.050 67; 163.040 07; 135.045 12; 119.050 11; 72.993 10	Neg	Organic acids/phenolic acids
13	Malic acid	2.007	C4H6O5	133.040 62	133.013 15	−0.530	133.040 62; 115.003 72; 89.024 44; 87.008 93; 72.993 24; 71.01396	Neg	Organic acids
14	Malic acid	2.167	C4H6O5	133.014 22	133.013 15	−0.530	133.014 22; 115.003 65; 89.024 48; 87.008 74; 72.993 16; 71.013 90	Neg	Organic acids
15	Gentisic acid	2.228	C7H6O4	152.904 69	153.018 24	−0.090	153.019 32; 123.045 17; 109.029 45; 108.021 45	Neg	Organic acids/phenolic acids
16	(2R)-2,3-dihydroxypropanoic acid	2.249	C3H6O4	105.019 29	105.018 24	−0.490	105.019 29; 72.993 14; 59.013 87; 75.008 77	Neg	Organic acids
17	cis, cis-Muconic acid	2.250	C6H6O4	141.019 36	141.018 24	−0.100	141.019 36; 97.029 50; 95.013 83; 85.029 51; 69.034 58;	Neg	Organic acids
18	Caffeic acid	2.859	C9H8O4	179.034 96	179.034 98	−0.220	179.034 96; 135.045 18; 107.050 29; 89.024 47	Neg	Organic acids/phenolic acids
19	Suberic acid	4.345	C8H14O4	173.081 85	173.080 84	−0.480	173.081 85; 155.035 19; 143.03535; 137.024 32; 129.092 24; 111.081 57; 93.034 56; 85.02959; 83.050 32; 73.029 48	Neg	Organic acids
20	Ferulic acid	4.650	C10H10O4	193.050 51	193.049 54	−0.410	178.027 33; 161.024 49; 149.024 55; 137.024 52; 134.037 16; 121.029 27;	Neg	Organic acids/phenolic acids
21	4-Oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylic acid	5.696	C9H8O4	179.034 67	179.033 89	−0.220	179.034 67; 135.045 29; 107.050 16; 89.024 48	Neg	Organic acids
22	Azelaic acid	6.058	C9H16O4	187.097 69	187.096 49	−0.170	187.097 69; 169.086 91; 143.107 54; 125.097 16; 97.065 89	Neg	Organic acids
23	2-Methylbenzoic acid	6.329	C8H8O2	135.045 20	135.044 06	−1.590	135.045 20	Neg	Organic acids
24	δ-Gluconic acid δ-lactone	7.107	C6H10O6	177.019 27	177.039 36	−0.660	177.019 27; 158.925 38; 129.019 33; 99.008 79; 89.024 48; 71.013 82; 59.013 84	Neg	Organic acids
25	Pyrogallol	7.487	C6H6O3	125.024 48	125.023 32	−0.150	125.02448; 107.013 95; 81.034 58; 97.029 53; 69.034 61	Neg	Phenols
26	3-tert-Butyladipic acid	7.986	C10H18O4	201.113 25	201.112 14	0.320	201.113 25; 183.102 54; 157.051 21; 139.112 76	Neg	Organic acids
27	(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid	12.097	C18H34O5	329.233 64	329.232 25	0.800	329.233 64; 229.144 58; 211.134 11; 171.102 55; 139.113 13; 127.112 72; 99.081 63	Neg	Organic acids
28	Tetradecanedioic acid	13.063	C14H26O4	257.176 09	257.174 74	0.750	257.176 09; 239.165 28; 195.175 14; 167.14349; 83.050 31	Neg	Organic acids
29	3-Hydroxydecanoic acid	13.412	C10H20O3	187.097 67	187.132 87	0.020	187.09767; 59.013 87	Neg	Organic acids
30	Corchorifatty acid F	17.458	C18H32O5	327.217 90	327.216 60	0.600	327.217 90; 309.207 18; 291.196 41; 239.129 23; 229.144 67; 221.118 52; 213.11336; 211.134 25; 201.113 28; 183.139 31; 171.102 81; 113.09724; 97.065 84	Neg	Organic acids
31	(±)12(13)-DiHOME	19.326	C18H34O4	313.238 86	313.237 34	0.970	313.238 86; 295.227 97; 277.217 59; 195.139 13; 183.139 02; 129.092 12; 99.081 47	Neg	Organic acids
32	(±)9-HpODE	21.223	C18H32O4	311.223 18	311.221 69	0.960	311.223 18; 293.212 43	Neg	Organic acids
33	(±)9-HODE	22.128	C18H32O3	295.227 87	295.226 77	0.230	295.227 87; 277.217 44; 209.154 94	Neg	Organic acids
34	(±)13-HODE	23.024	C18H32O3	295.227 91	295.226 77	0.230	295.227 91; 277.217 29; 195.139 01; 171.102 66	Neg	Organic acids
35	(R)-3-Hydroxy myristic acid	23.308	C14H28O3	243.197 68	243.195 47	−0.270	243.197 68; 181.160 22; 59.013 87	Neg	Organic acids
36	6-Methyl [1,2,4] triazolo[4,3-b] pyridazin-8-ol	26.991	C6H6N4O	149.046 78	149.045 79	−0.370	149.046 78; 122.035 80; 109.040 91; 106.041 03; 81.045 82	Neg	N-containing organic compounds
37	16-Hydroxyhexadecanoic acid	27.970	C16H32O3	271.228 24	271.226 77	0.810	271.228 24; 253.217 24; 225.222 69; 223.206 92; 71.024 16	Neg	Organic acids
38	α-Linolenic acid	28.025	C18H30O2	277.217 35	277.216 21	0.150	277.217 35; 259.205 96	Neg	Organic acids
39	2,2′-Methylenebis(4-methyl-6-tert-butylphenol)	29.496	C23H32O2	339.233 22	339.231 86	0.140	339.233 22; 163.11284	Neg	Phenols
40	9(Z),11(E)-Conjugated linoleic acid	29.805	C18H32O2	279.233 12	279.231 86	0.390	279.233 12; 261.222 87; 96.969 45	Neg	Organic acids
41	Terephthalic acid	30.151	C8H6O4	165.019 29	165.018 24	−0.180	165.019 29; 121.029 51; 96.969 59; 77.039 73	Neg	Organic acids
42	Monomethyl phthalate	31.300	C9H8O4	179.035 25	179.033 89	−0.220	179.035 25; 135.045 09; 121.029 71; 107.050 29	Neg	Organic acids
43	Palmitic acid	31.420	C16H32O2	255.233 17	255.231 86	0.840	255.233 17	Neg	Organic acids
44	Oleic acid	31.830	C18H34O2	281.248 78	281.247 51	0.840	281.148 78; 96.969 64	Neg	Organic acids
45	Arjungenin	32.333	C30H48O6	503.338 41	503.336 72	1.180	503.338 41; 485.325 44; 471.311 55; 193.050 60; 175.040 02	Neg	Triterpenoid
46	Choline	0.654	C5H13NO	104.107 31	104.106 99	−0.006	60.081 54; 58.065 89	Pos	N-containing organic compounds
47	Adenosine	0.839	C10H13N5O4	268.103 88	268.104 03	−0.002	137.045 90; 136.061 83; 119.035 43; 109.051 18	Pos	N-containing organic compounds
48	L-(+)-Leucine	0.871	C6H13NO2	131.977 40	132.101 91	0.036	86.096 99	Pos	Amino acids
49	L-Pyroglutamic acid	0.877	C5H7NO3	130.158 97	130.049 87	0.003	113.963 91; 102.956 42	Pos	Amino acids
50	L-phenylalanine	0.987	C9H11NO2	166.086 03	166.086 26	0.029	131.049 27; 120.080 99; 103.054 60; 93.070 36	Pos	Amino acids
51	DL-Tryptophan	1.14	C11H12N2O2	205.004 32	205.097 15	−0.020	188.070 60; 170.060 07; 159.091 72; 146.070 07; 144.080 87; 143.072 98; 142.065 37; 132.080 87; 130.065 26; 118.065 36; 117.070 07; 115.054 50	Pos	Amino acids
52	Coumarin	4.733	C9H6O2	147.044 10	147.044 06	0.027	147.044 10; 119.049 35; 102.989 64; 92.057 93; 91.054 71; 64.927 98	Pos	Coumarin
53	4-Phenyl-3-buten-2-one	6.52	C10 H10O	147.080 57	147.080 44	0.873	147.080 00; 129.070 00; 103.040 00; 91.050 00	Pos	Others
54	Phthalic anhydride	33.88	C8H4O3	149.023 33	149.023 32	0.063	149.020 00; 121.030 00; 108.080 00; 98.040 00; 93.060 00	Pos	Others

Note: “” indicates components compared with references.