Untargeted Metabolomics Analysis of Crocus cancellatus subsp. damascenus (Herb.) B. Mathew Stigmas and Their Anticarcinogenic Effect on Breast Cancer Cells

Table 2

Metabolites in the extract of C. cancellatus based on LC-MS resolved by MCR-ALS method in comparison with the extract of C. sativus.

Mode	Name^a	Experimental mass^b	Adduct^c		Peak area^e (C.sativus)	Peak area^e (C.cancellatus)
(ESI)^−	Ferulic acid	387	2M-H	1.11	8.51 × 10^6	1.67 × 10^8
	Unknown	128		1.17	1.18 × 10^7	2.61 × 10^8
	3, 5, 5-Trimethyl-4-hydroxy-1-cyclohexanon-2-ene	134	M-H2O-H	1.31	3.52 × 10^6	3.67 × 10^8
	Safranal	299	2M-H	1.48	4.77 × 10^8	2.70 × 10^6
	Gamma-Crocetin	117	M-3H	1.85	1.53 × 10^8	6.28 × 10^7
	Unknown	692		2.62	1.05 × 10^9	1.17 × 10^8
	Nonanoate	361	2M+FA^f−H	5.08	5.92 × 10^8	1.62 × 10^9
	Carotene	535	M-H	5.24	3.41 × 10^8	6.15 × 10^5
	Unknown	702		5.40	8.56 × 10^5	4.59 × 10^7
	Crocusatin G	392	2M-H	5.41	1.09 × 10^9	6.46 × 10^8
	Unknown	753		5.43	1.84 × 10^6	1.57 × 10^7
	Unknown	389		5.72	1.52 × 10^8	1.01 × 10^8
	(all-E)-Crocetin	373	M+FA-H	5.91	6.29 × 10^6	7.50 × 10^5
	Picrocrocin	375	M+FA-H	5.95	1.53 × 10^9	1.18 × 10^8
	5-Hydroxymethyl-2-furancarboxaldehyde	377	3M-H	6.08	2.06 × 10^8	2.66 × 10^7
	Unknown	595		6.38	1.73 × 10^6	5.06 × 10^8
	Rhamnetin	948	3M-H	6.50	2.57 × 10^8	1.32 × 10^7
	Unknown	757		6.60	2.78 × 10^5	4.99 × 10^8
	Beta-Sitosterol	460	M+FA-H	6.92	1.53 × 10^7	1.88 × 10^8
	Unknown	346		7.30	1.63 × 10^8	3.25 × 10^6
	Unknown	368		7.56	1.43 × 10^8	6.20 × 10^8
	Unknown	371		10.33	5.50 × 10^7	2.80 × 10^8
	Norathyriol	565	2M+FA-H	10.98	1.17 × 10^8	2.59 × 10^8
	Riboflavin	357	M-H2O-H	12.70	4.66 × 10^7	2.33 × 10^8
(ESI)^+	Unknown	87		2.01	3.06 × 10^8	3.65 × 10^8
	Isopimpinellin	105	M+H+2Na	2.18	5.00 × 10^9	6.63 × 10^7
	Unknown	116		2.46	2.37 × 10^8	6.08 × 10^9
	4H-Pyran-4-one-2, 3-dihydro-3, 5-dihydroxy-6-methyl	84	M+H+Na	2.57	1.64 × 10^8	1.90 × 10^8
	Osthol	104	M+3Na	2.62	6.16 × 10^8	7.89 × 10^7
	3, 5,5-Trimethyl-2-hydroxy-1, 4-cyclohexadion-2-ene	103	M+H+K	3.01	6.15 × 10^9	2.77 × 10^8
	2, 4, 4-Trimethyl-3-formyl-6-hydroxy-2, 5-cyclohexadien-1-one	82	M+3Na	3.68	2.72 × 10^8	3.87 × 10^9
	Unknown	119		9.34	3.45 × 10^7	5.48 × 10^9
	Methyl arachidate	125	M+H+2Na	13.63	2.73 × 10^8	1.34 × 10^9
	Unknown	154		14.07	5.44 × 10^8	1.59 × 10^9
	Kaempferol 3-O-alpha-L-rhamnofuranoside	167	M+3Na	14.24	7.65 × 10^7	5.85 × 10^9
	Isophorone	138	M+H	15.01	5.91 × 10^8	2.07 × 10^9
	Crocin 4	169	M+3H	15.40	4.82 × 10^9	7.43 × 10^8
	4H-Pyran-4-one-2, 3-dihydro-3, 5-dihydroxy-6-methyl	71	M+3Na	15.45	1.40 × 10^7	1.31 × 10^9

^aThe name of the identified chemical compounds. ^bThe extracted mass of chemical compounds. ^cThe identified adducts. ^dThe retention times of the elution peak maximum. ^eThe area under each of the resolved chromatographic profiles in C matrices by MCR-ALS. ^fFormic acid.