Table 1.

Metabolites identified in aerial and radicular parts of Coryphantha macromeris by ultra-high-performance liquid chromatography–tandem mass spectrometry (UHPLC-PDA-HESI-Orbitrap-MS/MS) data using heated electrospray ionization source (HESI) in negative ion mode.

Peak	Retention Time (min)	$\mathbf{UV}\mathbf{Max}\left({\mathit{\lambda }}_{\mathbf{max}}\right)$	Tentative Identification	Elemental Composition [M-H]−	Theoretical Mass (m/z)	Measured Mass (m/z)	Accuracy (ppm)	MSn Ions	Plant Part
1	1.37	220, 272	Vaccihein A	C18H17O9−	377.08781	377.08600	4.80	361.09076 ([M-H-OH]−)	Root/shoot
								347.07724 ([M-H-OCH3]−)
								319.07990 ([M-H-C2H3O2]−)
								289.06958 ([M-H-C2H3O2-OCH3]−)
								125.02375 ([M-H-C8H9O4-C3H5O2]−)
2	1.45	220, 272	Dihydroxy methoxy butanoic acid	C5H9O5−	149.04555	149.04498	3.82	135.02925 ([M-H-CH3]−)	Root/shoot
								131.03433 ([M-H-OH]−)
								119.03425 ([M-H-CH3-OH]−)
								103.03932 ([M-H-OCH3-OH]−)
3	1.52	220, 274	2-Hydroxy-succinic acid (malic acid)	C4H5O5−	133.01390	133.01363	2.03	115.00297 ([M-H-OH]−)	Root/shoot
4	1.55	224, 277	Iso citric acid	C6H7O7−	191.01973	191.01938	1.83	111.00790 ([M-H-CO2-2OH]−)	Root/shoot
5	1.87	277	Iso citric acid isomer	C6H7O7−	191.01973	191.01938	1.83	111.00790 ([M-H-CO2-2OH]−)	Root/shoot
6	2.35	220, 277	3,5-Dihydroxy-4-methyloxolan-2-yl methoxy-6-hydroxymethyl oxane-3,4,5-triol	C12H21O9−	309.11911	309.11935	0.78	293.12424 ([M-H-OH]−)	Root
								279.10870 ([M-H-OH-CH3]−)
								147.06578 ([M-H-C6H11O5]−)
								131.07106 ([M-H-C6H11O5-OH]−)
7	2.74	224, 277	Piscidic acid isomer	C11H11O7−	255.05103	255.05098	0.20	193.05013 ([M-H-CHO2-OH]−)	Shoot
								165.05521 ([M-H-C2H2O3-OH]−)
								135.04442 ([M-H-C2H2O3-CHO2]−)
								119.04952 ([M-H-C2H2O3-CH2-OH]−)
								107.04927 ([M-H-C4H4O3]−)
8	3.34	228, 277	Piscidic acid isomer	C11H11O7−	255.05103	255.05098	0.20	193.05013 ([M-H-CHO2-OH]−)	Shoot
								165.05521 ([M-H-C2H2O3-OH]−)
								135.04442 ([M-H-C2H2O3-CHO2]−)
								119.04952 ([M-H-C2H2O3-CH2-OH]−)
								107.04927 ([M-H-C4H4O3]−)
9	4.22	197, 223, 278	Protocatechuic acid hesoxide	C13H15O9−	315.07230	315.07239	0.29	255.05104 ([M-H-C2H5O2]−)	Root
								211.06094 ([M-H-C2H5O2-CHO2]−)
								153.01878 ([M-H-C6H11O5]−)
								137.02385 ([M-H-C6H11O5-OH]−)
								121.02895 ([M-H-C6H11O5-2OH]−)
								109.02863 ([M-H-C6H11O5-CHO2]−)
10	4.34	223, 276	Piscidic acid isomer	C11H11O7−	255.05103	255.05098	0.20	193.05013 ([M-H-CHO2-OH]−)	Shoot
								165.05521([M-H-C2H2O3-OH]−)
								135.04442 ([M-H-C2H2O3-CHO2]−)
								119.04952 ([M-H-C2H2O3-CH2-OH]−)
								107.04927 ([M-H-C4H4O3]−)
11	5.13	222, 275	Piscidic acid isomer	C11H11O7−	255.05103	255.05095	0.31	193.05013 ([M-H-CHO2-OH]−)	Root/shoot
								165.05521 ([M-H-C2H2O3-OH]−)
								135.04442 ([M-H-C2H2O3-CHO2]−)
								119.04952 ([M-H-C2H2O3-CH2-OH]−)
								107.04927 ([M-H-C4H4O3]−)
12	6.02	222, 275	Piscidic acid isomer	C11H11O7−	255.05103	255.05101	0.08	193.05013 ([M-H-CHO2-OH]−)	Shoot
								165.05521([M-H-C2H2O3-OH]−)
								135.04442 ([M-H-C2H2O3-CHO2]−)
								119.04952 ([M-H-C2H2O3-CH2-OH]−)
								107.04927 ([M-H-C4H4O3]−)
13	8.74	222, 277	Lucuminic acid	C19H25O12−	445.13515	445.13531	0.36	163.03947 ([M-H-C10H19O8-OH]−)	Shoot
								119.04939 ([M-H-C11H19O10-OH]−)
								107.04942 ([M-H-C11H19O9-CHO2]−)
14	8.85	223, 276	Hyrtioerectine C	C11H12NO4−	222.07718	222.07703	0.68	206.08206 ([M-H-OH]−)	Root/shoot
								198.07718 ([M-H-C2H3]−)
								180.06580 ([M-H-C2H3-OH]−)
								178.08685 ([M-H-CHO2]−)
15	8.93	227, 283	Piscidic acid isomer	C11H11O7−	255.05103	255.05104	0.04	193.05013 ([M-H-CHO2-OH]−)	Shoot
								165.05521([M-H-C2H2O3-OH]−)
								135.04442 ([M-H-C2H2O3-CHO2]−)
								119.04952 ([M-H-C2H2O3-CH2-OH]−)
								107.04927 ([M-H-C4H4O3]−)
16	9.12	255, 207	Protocatechuic aldehyde	C7H5O3−	137.02442	137.02386	4.09	121.02882 ([M-H-OH]−)	Root
								109.02884 ([M-H-COH]−)
17	9.19	230, 286	Piscidic acid derivative	C21H27O13−	-	487.14600	-	255.05110 ([piscidic acid]−)	Root/shoot
								193.05078 ([piscidic acid-CHO2-OH]−)
								165.05516 ([piscidic acid-C2H2O3-OH]−
								135.04453 ([piscidic acid-C2H2O3-CHO2]−) 107.04935 ([piscidic acid-C4H4O3]−)
18	9.41	223, 278	Piscidic acid derivative	C20H27O13−	-	475.14606	-	255.05112 ([piscidic acid]−)	Root
								193.05037 ([piscidic acid-CHO2-OH]−)
								165.05513([piscidic acid-C2H2O3-OH]−)
								135.04453 ([piscidic acid-C2H2O3-CHO2]−)
								107.04923 ([piscidic acid-C4H4O3]−)
19	9.45	231, 295	Sinapic acid derivative	C22H29O14−	-	517.15649	-	223.06104 ([sinapic acid]−)	Shoot
								208.03767 ([sinapic acid-CH3]−)
								179.07083 ([sinapic acid- CHO2]−)
								164.04738 ([sinapic acid-CHO2-OH]−)
20	9.50	231, 295	Sinapic acid	C11H11O5−	223.06070	223.06102	1.43	208.03757 ([M-2H-CH3]−)	Shoot
								179.07094 ([M-H-CHO2]−)
								164.04730 ([M-2H-CHO2-OH]−)
21	9.77	224, 276	Syringic acid acetate	C11H11O6−	239.05611	239.05594	0.71	197.04517 ([syringic acid]−)	Root/shoot
								195.06580 ([M-H-CHO2]−)
								179.03439 ([M-H-2CH3O]−)
								149.06023 [M-H-2CH3O-OH]−)
								135.04456 ([M-H-CHO2-2CH3O]−)
								107.04944 ([M-H-CHO2-CH3O-C2H3O2]−)
22	9.97	231, 286	Piscidic acid derivative	C21H27O13−	-	487.14603	-	255.05101 ([piscidic acid]−)	Shoot
								193.05025 ([piscidic acid-CHO2-OH]−)
								165.05528 ([piscidic acid-C2H2O3-OH]−)
								135.04456 ([piscidic acid-C2H2O3-CHO2]−)
								107.04945 ([piscidic acid-C4H4O3]−)
23	10.04	233, 283	Syringic acid acetate derivative	C19H31O8−	-	387.20276	-	239.05594 ([syringic acid acetate]−)	Shoot
								197.04517 ([syringic acid]−)
								195.06580 ([syringic acid acetate-CHO2]−)
								179.03439 ([syringic acid acetate-2CH3O]−)
								149.06023 ([syringic acid acetate-2CH3O-OH]−)
								135.04456 ([syringic acid acetate-CHO2-2CH3O]−)
								107.04944 ([syringic acid acetate-CHO2-CH3O-C2H3O2]−)
24	10.08	231, 283	Caffeic acid	C9H7O4−	179.03498	179.03477	1.17	163.03950 ([M-H-OH]−)	Root
								135.04510 ([M-H-CHO2]−)
								109.02870 ([M-H-C3H3O2]−)
25	10.17	231, 286	Sinapic acid hexoside	C17H21O10−	385.11402	385.11438	0.93	223.06099 ([M-H-C6H11O5]−)	Shoot
								208.03757 ([sinapic acid-CH3]−)
								179.07095 ([sinapic acid-CHO2]−)
								164.04745 ([sinapic acid-CHO2-OH]−)
26	10.27	234, 283	Propanedioic acid, [5-[[2-[(6-deoxy- α-l-galactopyranosyl) oxy] cyclohexyl] oxy]-Pentyl]	C20H33O10−	433.20792	433.20825	0.76	417.21347 ([M-H-OH]−)	Shoot
								387.20309 ([M-H-CHO2]−)
								287.15030 ([M-H-C6H11O4]−)
								245.13950 ([M-H-C8H13O5]−)
								131.07069 ([M-H-C14H23O6]−)
27	10.31	237, 283	Cyclohexanecarboxylic acid, 3-[(6-deoxy-3-O-methyl-d-galactopyranosyl)oxy]-1,4,5-trihydroxy	C14H23O10−	351.12967	351.13010	1.22	303.14487 ([M-H-3OH]−)	Root
								287.14999 ([M-H-4OH]−)
								273.13449 ([M-H-3OH-CH3O]−)
28	10.63	235, 326	Ferulic acid	C10H9O4−	193.05063	193.05032	1.61	179.03455 ([M-H-CH3]−)	Root/shoot
								149.06050 ([M-H-CHO2]−)
								163.03963 ([M-H-CH3-OH]−)
								147.04456 ([M-H-CH3-2OH]−)
29	10.69	235, 327	Ferulic acid derivative (fertaric acid)	C14H13O9−	325.05651	325.05664	0.40	193.05032 ([ferulic acid]−)	Root/shoot
								179.03453 ([ferulic acid-CH3]−)
								163.03954 ([ferulic acid-CH3-OH]−)
30	10.84	237, 291	7,8,11-Trihydroxyguai-4-en- 3-one 8-O-β-d-glucopyranoside	C21H33O9−	429.21250	429.21335	1.98	267.16003 ([M-H-C6H11O5]−)	Shoot
								249.14989 ([M-H-C6H11O5-OH]−)
31	11.09	235, 286	Cinnamic acid derivative	C8H14O6−	-	206.08205	-	147.04449 ([cinnamic acid]−)	Root/shoot
								103.05447 ([cinnamic acid-CHO2]−)
32	11.22	227, 283	2-Propenoic acid, 2-methyl-, 4-[2-(2,4-dioxo-1,5-dioxaspiro [5.5]undec-3-yl)ethenyl]-6-(2,4-dioxo-1,5-dioxaspiro[5.5]undec-3-ylidene)-4-hexenyl ester	C30H34O10−	554.21629	554.21448	3.27	193.05049 ([M-H-C20H25O6]−)	Root
33	11.54	239, 289, 323	Ferulic acid isomer	C10H9O4−	193.05063	193.05048	0.78	179.03458 ([M-H-CH3]−)	Root/shoot
								149.06030 ([M-H-CHO2]−)
								163.03954 ([M-H-CH3-OH]−)
34	11.61	238, 292, 323	Ferulic acid isomer	C10H9O4−	193.05063	193.05038	1.29	179.03441 ([M-H-CH3]−)	Shoot
								149.06026 ([M-H-CHO2]−)
								163.03937 ([M-H-CH3-OH]−)
								147.04457 ([M-H-CH3-2OH]−)
35	11.66	226, 282	Ferulic acid derivative I	C24H24O5−	-	392.16193	-	193.05038 ([ferulic acid]−)	Root
								149.06030 ([ferulic acid-CHO2]−)
								163.03954 ([ferulic acid-CH3-OH]−)
36	11.71	236, 286	Ferulic acid isomer	C10H9O4−	193.05063	193.05038	1.29	179.03452 ([M-H-CH3]−)	Shoot
								149.06024 ([M-H-CHO2]−)
								163.03937 ([M-H-CH3-OH]−)
								147.04440 ([M-H-CH3-2OH]−)
37	11.79	235, 286, 380	2-Isoferulic piscidic acid-1-metyl ester	C22H21O10−	445.11400	445.11438	0.85	255.05092 ([piscidic acid]−)	Shoot
								193.050380 ([ferulic acid]−)
								165.05516 ([piscidic acid-C2H2O3-OH]−)
								135.04440 ([piscidic acid-C2H2O3-CHO2]−)
								107.04936 ([piscidic acid-C4H4O3]−)
38	11.86	240, 296, 381	Ferulic acid derivative II	C20H29O10−	-	429.17707	-	193.05029 ([ferulic acid]−)	Root/shoot
								179.03450 ([ferulic acid-CH3]−)
								163.03937 ([ferulic acid-CH3-OH]−)
								147.04440 ([ferulic acid-CH3-2OH]−)
39	12.18	283, 368	Ferulic acid derivative III	C21H31O13−	-	491.17731	-	193.05026 ([ferulic acid]−)	Shoot
								179.03456 ([ferulic acid-CH3]−)
								163.03929 ([ferulic acid-CH3-OH]−)
								147.04446 ([ferulic acid-CH3-2OH]−)
40	12.38	283	Azelaic acid	C9H15O4−	187.09758	187.09740	0.96	169.08130 ([M-H-OH]−)	Root/shoot
								125.09650 ([M-H-CHO2-OH]−)
41	12.47	284, 368	Ferulic acid derivative IV	C20H29O10−	-	429.17706	-	193.05023 ([ferulic acid]−)	Shoot
								179.03427 ([ferulic acid-CH3]−)
								163.03958 ([ferulic acid-CH3-OH]−)
								147.04450 ([ferulic acid-CH3-2OH]−)
42	12.70	259	2-Phenylethyl β-d-glucopyranoside	C14H19O6−	283.11871	283.11893	0.78	267.12402 ([M-H-OH]−)	Root/shoot
								251.12881([M-H-2OH]−)
								235.13390 ([M-H-3OH]−)
								121.06506([M-H-C6H11O5]−)
43	12.75	272, 368	Dalbergioidin	C15H11O6−	287.05611	287.05618	0.24	271.06094 ([M-H-OH]−)	Shoot
								179.03467 ([M-H-C6H5O2]−)
								165.05252 ([M-H-C6H5O3]−)
								163.03951 ([M-H-C6H5O2-OH]−)
								147.04404 ([M-H-C6H5O2-2OH]−)
								125.02380 ([M-H-C9H9O3]−)
								109.02868 ([M-H-C9H7O4]−)
44	12.95	260	4,8,12-trihydroxy-2,4-dodecadienoic acid,	C12H19O5−	243.1238	243.12383	0.12	199.1337 ([M-H-CHO2]−)	Root
								139.11221 ([M-H-CHO2-C2H3-2OH]−)
45	13.40	283	Caffeic acid isomer	C9H7O4−	179.03498	179.03481	0.95	163.03954 ([M-H-OH]−)	Root
								135.04454 ([M-H-CHO2]−)
								109.02881([M-H-C3H3O2]−)
46	13.80	222, 284	β-d-Glucopyranoside, 1,1-dimethyl-5-methylenenonyl	C10H17O4−	345.22826	345.22849	0.67	327.21780 ([M-H-OH]−)	Root
								315.21780 ([M-H-CH3O]−)
47	13.90	224, 284	Sebacic acid	C10H17O4−	201.11323	201.11293	1.49	185.11778 ([M-H-OH]−)	Shoot
								157.12276 ([M-H-CHO2]−)
48	13.93	223, 284	alpha-Ionol O-[arabinosyl-(1->6)-glucoside]	C24H39O10−	487.25487	487.25504	0.35	473.24008 ([M-H-CH3]−)	Shoot
								459.22311 ([M-H-2CH3]−)
								355.21292 ([M-H-C5H9O4]−)
								341.19687 ([M-H-C5H9O4-CH3]−)
49	15.35	283, 368,	Buteine	C15H11O5−	271.0612	271.06131	0.41	163.03952 ([M-H-C6H5O2]−)	Root
								137.02380 ([M-H-C8H7O2]−
								135.04443 ([M-H-C7H5O3]−)
								121.02880 ([M-H-C8H7O2-OH]−)
								108.02104 ([M-H-C9H7O3]−)
50	15.98	283	D-xylofuranose tetradecyl glycoside	C22H41O9−	449.27561	449.27576	0.33	403.27036 ([M-H-CH3O-OH]−)	Root
								316.22061 ([M-H-C5H9O4]−)
								329.23349 ([M-H-C4H9-4OH]−)
								117.05499 ([M-H-C17H32O5-OH]−)
51	16.42	283	Corchorifatty acid F isomer	C18H31O5−	327.21770	327.21799	0.89	309.20665 ([M-H-OH]−)	Root/shoot
								291.19684 ([M-H-2OH]−)
								173.11787 ([M-H-C9H15O2]−)
								157.12346 ([M-H-C9H15O2-OH]−)
								125.09643([M-H-C3H5O2-C7H13O2]−)
52	18.30	283, 368	Tianshic acid	C18H33O5−	329.23335	329.23361	0.79	165.12788 ([M-H-C7H15O-3OH]−)	Root/shoot
								127.11205 ([M-H-C10H19O2-2OH]−)
53	19.15	283	Dimethyl sebacate (sebacic acid derivative)	C12H21O4−	229.14453	229.144	0.39	201.11287 ([sebacic acid]−)	Shoot
								215.12865 ([M-H-CH3]−)
								211.13374 ([M-H-O]−)
								199.13379 ([M-H-CH3O]−)
								185.11778 ([M-H-CH3O-CH3]−)
								157.12303 ([M-H-C2H3O2-CH3]−)
54	19.28	282, 368	Unknown	C13H27O8−	-	311.16888	-	-	Root
55	19.47	283, 368	Corchorifatty acid F isomer	C18H31O5−	327.21770	327.21802	0.98	309.20731 ([M-H-OH]−)	Root/shoot
								291.19672 ([M-H-2OH]−)
								173.11792 ([M-H-C9H15O2]−)
								125.09679 ([M-H-C3H5O2-C7H13O2]−)
56	20.06	283	Unknown	C13H27O8−	-	311.16888		-	Shoot
57	20.63	283	Nordihydrocapsiate	C17H25O4−	293.17583	293.17612	0.99	277.18088 ([M-H-OH]−)	Root/shoot
								263.16534 ([M-H-CH3O]−)
								247.16968 ([M-H-CH3O-OH]−)
								157.12309 ([M-H-C8H9O2]−)
								153.05524 ([M-H-C9H17O]−)
								141.12810 ([M-H-C8H9O3]−)
58	20.92	274	Plastoquinone 3	C23H31O2−	339.23296	339.23322	0.77	203.10753 ([M-H-C9H15]−)	Root
								163.11229 ([M-H-C6H11-C5H7O]−)
								149.06009 ([M-H-C13H21]−)
								135.04454 ([M-H-C14H23]−)
59	21.25	283	Decyl gallate (gallic acid derivative)	C17H25O5−	309.17075	309.17093	0.58	293.17935 ([M-H-OH]−)	Root/shoot
								169.01381 ([gallic acid]−)
								153.01903([M-H-C10H21O]−)
								125.02367 ([M-H-C11H21O2]−)
60	21.61	283	Nordihydrocapsiate isomer	C17H25O4−	293.17583	293.17612	0.99	277.18080 ([M-H-OH]−)	Root/shoot
								263.16535 ([M-H-CH3O]−)
								247.16990 ([M-H-CH3O-OH]−)
								157.12309 ([M-H-C8H9O2]−)
								153.05524 ([M-H-C9H17O]−)
								141.12810 ([M-H-C8H9O3]−)
61	22.30	283	Unknown	C13H27O8−	-	311.16904	-	-	Root
62	22.53	283	Unknown	C24H45O11−	-	509.29691	-	-	Shoot
63	23.36	283, 337	13-Hydroxyoctadecadienoic acid	C18H31O3−	295.22787	295.22797	0.34	281.21204 ([M-H-CH3]−)	Root/shoot
								279.23334 ([M-H-OH]−)
								169.12331 ([M-H-C8H15O]−)
								153.12767 ([M-H-C8H15O-OH]−)
64	23.54	283, 337	p-Hydroxynonanophenone	C15H21O2−	233.1547	233.15462	0.34	219.17544 ([M-H-O]−)	Root/shoot
								167.14342 ([M-H-C4H5O]−)
								135.04446 ([M-H-C7H15]−)
								121.02875 ([M-H-C7H15-CH3]−)
65	24.03	283	Unknown	C15H31O8−	-	339.20029	-	-	Root
66	25.20	283	Unknown	C14H29O8−	-	325.18463	-	-	Root
67	25.72	283, 337	Unknown	C14H29O8−	-	325.18457	-	-	Shoot
68	25.98	283, 337	Unknown	C14H29O8−	-	325.18454	-	-	Shoot
69	26.24	283	Unknown	C14H29O8−	-	325.18463	-	-	Root