. 2015 Jun 15;20(6):10980–11016. doi: 10.3390/molecules200610980

Table 6.

Calibration parameters (Retention times (RT), Retention indices (RI), Internal standards, Quantitation masses (m/z), Ion ratio masses, Expected ion ratios (m/z), Concentration ranges (in μg/L, unless otherwise noted), and Linear regression coefficients (r) for the analysis of volatile compounds in grape juice and berry skin, using GC-MS(TOF)-SPME.

Compound	Absolute R.T. (s)	RI (DB-Wax) ^a	Internal Standard	Quant Mass (m/z)	Ion Ratio Masses (m/z)	Expected Ion Ratio	Concentration Range (μg/L)	r
ethyl propanoate	490	951	ethyl butanoate-4,4,4-d₃	57	57/102	12.3	3–54	0.9826
ethyl 2-methylpropanoate	502	955	ethyl butanoate-4,4,4-d₃	88	88/116	1.50	4–95	0.9988
ethyl butanoate-4,4,4-d₃	612			74	74/119	25.6
ethyl butanoate	617	1028	ethyl butanoate-4,4,4-d₃	88	88/116	18.3	2–96	0.9997
ethyl 2-methylbutanoate	646	1050	ethyl butanoate-4,4,4-d₃	102	102/115	7.50	1–53	0.9965
ethyl 3-methylbutanoate	675	1060	ethyl butanoate-4,4,4-d₃	88	85/88	0.900	2–101	0.9965
hexanal	700	1084	hexanol-d₁₃	82	72/82	1.55	141–7053	0.9976
isoamyl acetate	763	1117	ethyl butanoate-4,4,4-d₃	70	70/87	4.92	0.2–4	0.9958
(Z)-3-hexenal	804	1146	hexanol-d₁₃	83	69/98	10.3	0.2–8	0.9914
β-myrcene	865	1145	hexanol-d₁₃	93	93/136	28.0	2–49	0.9849
ethyl (E)-2-butenoate	871	1151	ethyl butanoate-4,4,4-d₃	99	99/69	0.250	1–50	0.9694
(R)-(+)-limonene	945	1201	hexanol-d₁₃	136	136/107	0.780	1–55	0.9942
isoamyl alcohol	978	1205	hexanol-d₁₃	57	55/70	2.09	0.4–21	0.9974
(E)-2-hexenal	978	1220	hexanol-d₁₃	98	83/98	3.83	8–397	0.9956
ethyl hexanoate	1014	1220	hexanol-d₁₃	88	88/99	2.56	0.2–6	0.9912
2-octanone	1155	1285	hexanol-d₁₃	58	71/128	4.49	2–100	0.9990
1-octen-3-one	1186	1313	hexanol-d₁₃	97	70/97	5.01	0.5–4	0.9748
(E)-2-heptenal	1238	1326^c	hexanol-d₁₃	83	83/112	20.3	0.5–26	0.9993
hexanol-d₁₃	1278			64	64/78	3.37
1-hexanol	1308	1360	hexanol-d₁₃	84	69/84	7.20	80–3988	0.9973
(Z)-3-hexenol	1374	1391	hexanol-d₁₃	67	67/82	3.22	16–834	0.9982
(E,E)-2,4-hexadienal	1411	1379^c	hexanol-d₁₃	96	95/96	0.311	4–86	0.9936
(E)-2-hexen-1-ol	1422	1377	hexanol-d₁₃	82	82/100	13.8	10–500	0.9981
ethyl octanoate-d₁₅	1467			105	91/105	3.38
ethyl octanoate	1497	1436	ethyl octanoate-d₁₅	101	143/127	0.178	1–57	0.9947
1-octen-3-ol	1520	1465 ^b	hexanol-d₁₃	85	85/99	2.12	2–98	0.9976
1-heptanol	1538	1467	hexanol-d₁₃	70	70/83	10.0	10–500	0.9988
(E,Z)-2,4-heptadienal	1550	1480 ^b	hexanol-d₁₃	81	81/110	6.18	0.5–25	0.9970
(E,E)-2,4-heptadienal	1621	1482 ^c	hexanol-d₁₃	110	81/95	18.5	3.5–173	0.9930
decanal	1631	1484	hexanol-d₁₃	82	82/112	3.30	1–54	0.9891
linalool	1727	1537	hexanol-d₁₃	121	121/93	0.183	0.4–21	0.9901
(E,Z)-2,6-nonadienal	1811	1575	hexanol-d₁₃	70	70/94	12.0	0.4–11	0.9918
2-undecanone	1823	1543	hexanol-d₁₃	71	71/170	15.1	0.6–30	0.9966
2-phenylacetaldehyde	1912	1625	2-phenyl-d₅-ethanol	120	91/120	5.06	2–97	0.9964
α-terpineol	2016	1688	benzyl-2,3,4,5,6-d₅ alcohol	121	121/139	4.48	0.5–5	0.9845
β-citronellol	2165	1762	hexanol-d₁₃	95	95/123	2.00	1–4	0.9731
nerol	2229	1770	hexanol-d₁₃	123	93/121	0.506	4–20	0.9637
phenetyl acetate	2233	1829	2-phenyl-d₅-ethanol	104	104/91	4.11	0.1–4	0.9959
hexanoic-d₁₁ acid	2251			63	64/93	0.457
β-damascenone	2254	1836 ^b	2-phenyl-d₅-ethanol	121	121/190	4.48	1–50	0.9951
hexanoic acid	2277	1863 ^b	hexanoic-d₁₁ acid	60	60/73	2.18	10–500	0.9916
α-ionone	2334	1830 ^c	2-phenyl-d₅-ethanol	192	121/192	9.94	1–25	0.9765
benzyl alcohol-d₅	2355			96	96/113	0.210
α-ionol	2391	[1923] ^b	2-phenyl-d₅-ethanol	138	138/123	1.74	0.3–25	0.9975
2-phenylethanol-d₅	2399			96	96/127	4.65
2-phenylethanol	2402	1925	2-phenyl-d₅-ethanol	91	91/122	5.43	2–104	0.9886
β-ionone	2468	1947	2-phenyl-d₅-ethanol	177	177/192	18.5	0.1–3	0.9968
eugenol	2849	2141	2-phenyl-d₅-ethanol	164	164/149	1.70	0.5–26	0.9803
4-vinylguaiacol	2867	2198	2-phenyl-d₅-ethanol	150	135/150	1.21	0.05–2	0.9905

^a Retention indices were obtained from: Acree & Arn [60], unless otherwise indicated; ^b Retention index obtained from El-Sayed, [90]; ^c Retention index obtained from Nijssen et al. [91].