. 2016 Jul 23;6(3):22. doi: 10.3390/metabo6030022

Table 1.

Features and levels of non-volatile metabolites detected and identified in balsamic vinegars.

Metabolite	RT (min)	m/z	Avg RSD (%); n = 6	Relative Abundance in Vinegar Samples
Metabolite	RT (min)	m/z	Avg RSD (%); n = 6	D	M1	L	T	M4	P
Amino acids (25):
2-aminobutyric acid	11.40	116	10	0.08 ± 0.01	0.10 ± 0.00	0.11 ± 0.00	0.08 ± 0.01	0.10 ± 0.02	0.28 ± 0.05
4-aminobutyric acid (GABA)	14.98	102	11	0.62 ± 0.09	0.69 ± 0.05	0.47 ± 0.09	0.35 ± 0.05	0.46 ± 0.12	0.41 ± 0.06
4-Hydroxyproline	12.75	144	9	ND	0.08 ± 0.00	0.04 ± 0.00	ND	0.07 ± 0.01	0.12 ± 0.03
Alanine	11.15	102	6	2.77 ± 0.55	3.05 ± 0.16	2.08 ± 0.52	1.89 ± 0.61	2.81 ± 0.24	3.87 ± 0.59
Asparagine	16.70	70	11	0.17 ± 0.02	0.23 ± 0.04	ND	ND	0.16 ± 0.09	0.20 ± 0.04
Aspartic acid	16.45	160	11	0.51 ± 0.08	0.54 ± 0.03	0.42 ±0.09	0.82 ±0.03	0.72 ±0.12	0.60 ±0.08
Beta-Alanine	12.75	88	7	0.05 ± 0.00	0.06 ± 0.00	0.04 ± 0.00	0.08 ± 0.09	0.06 ± 0.02	0.04 ± 0.00
Glycine	11.50	88	11	0.52 ± 0.12	0.49 ± 0.18	0.34 ± 0.04	0.42 ± 0.16	0.44 ± 0.06	0.98 ± 0.17
Glutamic acid	18.20	174	14	0.15 ± 0.05	0.14 ± 0.00	0.21 ± 0.06	0.44 ± 0.12	0.40 ± 0.08	0.57 ± 0.03
Glutamine	17.99	174	24	ND	ND	0.37 ± 0.00	ND	ND	2.41 ± 0.67
Histidine	26.90	139	12	0.07 ± 0.00	0.11 ± 0.01	0.06 ± 0.00	0.04 ± 0.00	0.06 ± 0.00	0.08 ± 0.02
Isoleucine	14.15	115	10	0.67 ± 0.24	0.83 ± 0.26	0.53 ± 0.11	0.36 ± 0.08	0.62 ± 0.09	0.39 ± 0.11
Leucine	14.10	144	6	0.40 ± 0.00	0.50 ± 0.07	0.48 ± 0.11	0.73 ± 0.17	0.40 ± 0.08	0.66 ± 0.12
Lysine	26.35	142	17	0.21 ± 0.05	0.38 ± 0.11	0.26 ± 0.02	0.34 ± 0.01	0.21 ± 0.03	0.21 ± 0.05
Methionine	18.10	147	14	0.04 ± 0.00	0.06 ± 0.00	0.04 ± 0.00	0.05 ± 0.00	0.04 ± 0.00	ND
N-Acetylglutamic acid	19.28	116	13	0.05 ± 0.01	0.08 ± 0.00	0.04 ± 0.01	0.08 ± 0.02	0.06 ± 0.00	0.03 ± 0.00
Ornithine	24.85	128	19	0.11 ± 0.01	0.14 ± 0.01	0.07 ± 0.00	0.19 ± 0.06	0.05 ± 0.00	ND
Phenylalanine	20.05	162	14	0.24 ± 0.04	0.37 ± 0.07	0.22 ± 0.00	0.34 ± 0.06	0.28 ± 0.02	0.46 ± 0.07
Proline	15.15	128	6	7.31 ± 1.31	9.26 ± 1.67	6.81 ± 0.66	7.55 ± 0.98	8.74 ± 1.11	12.35 ± 1.09
Putrescine	21.80	115	15	0.04 ± 0.00	ND	ND	0.15 ± 0.00	0.14 ± 0.05	0.07 ± 0.01
Pyroglutamic acid	16.55	84	13	ND	0.66 ± 0.11	ND	ND	ND	1.85 ± 0.87
Serine	17.45	100	14	0.05 ± 0.00	0.07 ± 0.01	0.03 ± 0.00	0.04 ± 0.00	0.05 ± 0.01	0.08 ± 0.02
Threonine	15.75	115	8	0.27 ± 0.11	0.31 ± 0.04	0.18 ± 0.02	0.13 ± 0.05	0.22 ± 0.01	0.23 ± 0.03
Tyrosine	28.75	236	11	0.16 ± 0.00	0.24 ± 0.05	0.12 ± 0.00	0.16 ± 0.00	0.17 ± 0.04	0.41 ± 0.09
Valine	12.85	130	10	1.16 ± 0.28	1.40 ± 0.11	0.93 ± 0.08	1.12 ± 0.04	1.09 ± 0.03	1.82 ± 0.55
Tripeptide (1):
Glutathione	19.00	142	8	0.03 ± 0.00	0.05 ± 0.00	0.02 ± 0.00	ND	0.01 ± 0.00	ND
Carboxylic acids (26):
3-hydroxybenzoic acid	17.01	135	16	0.02 ± 0.00	0.04 ± 0.00	0.03 ± 0.00	0.03 ± 0.00	0.02 ± 0.00	0.12 ± 0.02
4-hydroxycinnamic acid	23.22	161	16	ND	0.03 ± 0.00	0.07 ± 0.01	ND	ND	0.02 ± 0.00
2-isopropylmalic acid	12.87	145	13	0.04 ± 0.00	0.10 ± 0.03	0.07 ± 0.02	0.08 ± 0.03	0.09 ± 0.02	0.10 ± 0.02
4-hydroxyphenylacetic acid	18.89	121	23	0.05 ± 0.01	0.02 ± 0.00	0.14 ± 0.04	ND	0.26 ± 0.06	0.47 ± 0.09
2-oxoglutaric acid	13.85	115	15	0.14 ± 0.01	ND	0.13 ± 0.00	ND	ND	0.32 ± 0.l2
2-oxovaleric acid	7.17	71	24	ND	0.03 ± 0.00	0.02 ± 0.00	0.02 ± 0.00	0.03 ± 0.00	0.05 ± 0.01
Benzoic acid	9.70	105	8	0.01 ± 0.00	0.02 ± 0.00	0.02 ± 0.00	0.02 ± 0.00	0.02 ± 0.00	0.03 ± 0.01
cis-Aconitic acid	9.70	105	12	0.07 ± 0.02	0.03 ± 0.00	0.10 ± 0.01	ND	0.16 ± 0.03	1.76 ± 0.55
Citric acid	15.55	153	9	0.20 ± 0.05	0.45 ± 0.02	0.26 ± 0.03	0.15 ± 0.01	0.25 ± 0.06	1.94 ± 0.78
Citraconic acid	16.45	143	19	0.02 ± 0.00	0.02 ± 0.00	0.02 ± 0.00	0.02 ± 0.00	0.02 ± 0.00	0.16 ± 0.06
Citramalic acid	10.20	127	10	0.19 ± 0.05	0.11 ± 0.02	0.14 ± 0.00	0.26 ± 0.06	0.21 ± 0.03	0.22 ± 0.05
Fumaric acid	10.75	117	13	0.94 ± 0.67	1.03 ± 0.09	0.61 ± 0.05	0.44 ± 0.02	0.98 ± 0.08	2.68 ± 0.55
Glutaric acid	9.25	113	13	0.02 ± 0.00	0.02 ± 0.00	0.02 ± 0.00	0.03 ± 0.01	0.02 ± 0.00	0.05 ± 0.01
Glyceric acid	11.75	119	16	ND	ND	ND	0.05 ± 0.02	0.02 ± 0.00	ND
Glyoxalic acid	11.25	75	14	0.01 ± 0.00	0.01 ± 0.00	0.00 ± 0.00	ND	0.01 ± 0.00	0.01 ± 0.00
Isocitric acid	21.05	129	14	0.07 ± 0.01	0.12 ± 0.03	0.07 ± 0.01	0.06 ± 0.00	0.10 ± 0.02	0.18 ± 0.03
Itaconic acid	10.22	127	19	0.05 ± 0.00	0.16 ± 0.04	0.10 ± 0.01	0.07 ± 0.03	0.09 ± 0.02	1.14 ± 0.06
Lactic acid	9.28	103	9	3.33 ± 0.85	1.65 ± 0.12	1.98 ± 0.50	2.22 ± 0.43	2.61 ± 0.65	4.33 ± 1.11
Levulinic acid	8.75	99	8	0.45 ± 0.04	0.68 ± 0.08	0.47 ± 0.05	0.04 ± 0.00	0.51 ± 013	0.33 ± 0.05
Malic acid	11.45	103	8	0.25 ± 0.07	0.41 ± 0.05	0.21 ± 0.11	0.59 ± 0.16	0.35 ± 0.54	0.78 ± 0.54
Malonic acid	7.50	101	17	0.48 ± 0.12	0.69 ± 0.24	0.46 ± 0.07	0.40 ± 0.03	0.63 ± 0.08	1.00 ± 0.04
Oxaloacetic acid	9.73	101	32	0.13 ± 0.03	0.18 ± 0.02	0.13 ± 0.04	0.10 ± 0.01	0.13 ± 0.03	0.18 ± 0.08
p-Coumaric acid	10.52	164	15	0.11 ± 0.01	0.16 ± 0.03	0.07 ± 0.00	0.12 ± 0.03	0.14 ± 0.05	0.37 ± 0.11
Succinic acid	9.10	115	6	3.80 ± 0.98	4.86 ± 0.87	3.53 ± 0.56	4.03 ± 0.76	4.51 ± 0.22	6.87 ± 0.44
Syringic acid	24.40	211	15	0.05 ± 0.00	0.01 ± 0.00	ND	ND	0.11 ± 0.03	0.08 ± 0.02
Tartaric acid	20.80	59	11	3.26 ± 0.78	2.22 ± 0.55	1.54 ± 0.34	4.54 ± 0.13	3.46 ± 0.24	3.89 ± 0.11
Fatty acids (4):
3-Methyl-2-oxopentanoic acid	7.69	57	14	0.01 ± 0.00	0.02 ± 0.00	0.01 ± 0.00	0.02 ± 0.00	0.01 ± 0.00	0.04 ± 0.00
4-Methyl-2-oxopentanoic acid	7.79	85	10	ND	0.02 ± 0.00	0.01 ± 0.00	ND	0.04 ± 0.01	0.06 ± 0.01
Stearic acid	24.22	74	15	0.67 ± 0.22	0.89 ± 0.13	0.22 ± 0.05	0.17 ± 0.01	0.55 ± 0.12	0.46 ± 0.07
10,13-Dimethyltetradecanoic acid	20.22	180	13	0.03 ± 0.01	0.03 ± 0.00	0.02 ± 0.00	0.03 ± 0.00	0.03 ± 0.01	ND
Sugars (9):
d-Galactose	18.75	319	4	1.91 ± 0.76	1.79 ± 0.55	1.83 ± 0.56	2.02 ± 0.87	2.20 ± 0.26	2.94 ± 0.65
d-Glucose	19.13	319	2	1.82 ± 0.11	1.85 ± 0.45	1.89 ± 0.67	1.84 ± 0.28	2.09 ± 0.45	1.85 ± 0.16
d-Fructose	18.26	103	1	1.94 ± 0.65	1.83 ± 0.23	1.96 ± 0.41	2.01 ± 0.22	2.28 ± 0.09	1.91 ± 0.41
d-Mannose	18.72	319	8	1.92 ± 0.12	1.93 ± 0.34	1.73 ± 0.25	1.75 ± 0.16	1.85 ± 0.11	1.95 ± 0.45
d-Ribose	15.54	103	3	1.94 ± 0.56	1.83 ± 0.22	1.96 ± 0.55	2.01 ± 0.17	2.27 ± 0.21	1.91 ± 0.50
d-Sorbose	18.17	103	1	0.02 ± 0.00	0.01 ± 0.00	0.02 ± 0.00	0.02 ± 0.00	0.05 ± 0.02	0.01 ± 0.00
d-Xylose	13.98	103	4	0.02 ± 0.00	0.01 ± 0.00	0.02 ± 0.00	0.02 ± 0.00	0.05 ± 0.01	0.01 ± 0.00
Trehalose	32.40	361	6	0.01 ± 0.00	0.01 ± 0.00	0.01 ± 0.00	0.01 ± 0.00	0.02 ± 0.00	0.01 ± 0.00
Sucrose	32.76	361	4	ND	ND	ND	ND	0.02 ±	ND
Sugar alcohols (4):
d-mannitol	18.91	319	5	0.06 ± 0.02	0.05 ± 0.01	0.03 ± 0.01	0.27 ± 0.06	1.92 ± 0.65	0.15 ± 0.02
Glycerol	10.43	147	4	0.76 ± 0.03	0.80 ± 0.09	0.97 ± 0.06	1.19 ± 0.16	0.81 ± 0.04	0.72 ± 0.05
Meso-erythritol	13.61	217	6	0.03 ± 0.00	0.03 ± 0.00	0.04 ± 0.00	0.04 ± 0.01	0.07 ± 0.01	0.03 ± 0.00
Meso-inositol	22.27	305	6	0.08 ± 0.02	0.06 ± 0.01	0.09 ± 0.02	0.09 ± 0.02	0.20 ± 0.05	0.08 ± 0.03
Vitamin and derivative (2):
Nicotinic acid	10.82	137	14	0.01 ± 0.00	0.01 ± 0.00	0.01 ± 0.00	0.01 ± 0.00	0.01 ± 0.00	0.02 ± 0.00
Nicotinamide	6.04	56	20	ND	0.02 ± 0.00	0.01 ± 0.00	ND	ND	0.02 ± 0.00
Others (2):
5-hydroxymethyl-2-furaldehyde	14.25	168	3	0.02 ± 0.00	ND	ND	0.12 ± 0.03	ND	ND
Phosphate	11.72	299	12	0.15 ± 0.04	0.13 ± 0.02	0.15 ± 0.03	0.28 ± 0.06	0.50 ± 0.08	0.15 ± 0.02

Statistically significant (p-value < 0.01) metabolites are shown in italics. Here, RSD = Relative standard deviation, RT = Retention time, Avg = Average, ND = Not detected, D = Delmaine^TM, L = Lupi^TM, M1 = Mazetti^TM one leaf, M4 = Mazetti^TM four leaves, P = Pam’s^TM and T = Tastemaker^TM.