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

Table 7.

Calibration parameters [retention times (RT), retention indices (RI), internal standards, quantitation masses (m/z), ion ratio masses, expected ion ratios (m/z), concentration ranges (μg/L, unless otherwise noted), and linear regression coefficients (r)] for the analysis of volatile compounds in wine 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 acetate-d₈	392			76	76/96	4.00
ethyl 2-methylpropanoate	502	951	ethyl acetate-d₈	71	88/116	2.13	196–24,536	0.9907
isobutyl acetate	597	1015	ethyl acetate-d₈	86	56/73	1.32	3682–186,471	0.9672
ethyl butanoate-4,4,4-d₃	612			74	74/119	25.6
ethyl butanoate	623	1028	ethyl butanoate-4,4,4-d₃	71	71/116	28.3	60–1537	0.9817
ethyl 2-methylbutanoate	646	1050	ethyl butanoate-4,4,4-d₃	102	85/102	0.936	2–256	0.9992
ethyl 3-methylbutanoate	675	1060	ethyl butanoate-4,4,4-d₃	88	57/88	2.98	4–1204	0.9982
hexanal	700	1084	hexanol-d₁₃	56	72/82	1.57	3.9–581	0.9983
isobutanol	748	1099	hexanol-d₁₃	74	43/74	206	3–268	0.9847
isoamyl acetate	763	1117	ethyl acetate-d₈	70	70/87	4.01	24.0–722	0.9978
β-myrcene	865	1145	ethyl acetate-d₈	93	69/93	1.86	0.44–112	0.9901
ethyl hexanoate	1015	1220	hexanol-d₁₃	88	88/99	2.56	255–7653	0.9891
hexyl acetate	1109	1270	hexanol-d₁₃	61	56/84	3.67	1.07–26.6	0.9993
acetoin	1161	1287	hexanol-d₁₃	45	45/88	21.8	493–73,178	0.9965
hexanol-d₁₃	1278			64	64/78	3.37
ethyl lactate	1283	1358	hexanol-d₁₃	45	45/75	18.0	579–38,499	0.9956
1-hexanol	1308	1360	hexanol-d₁₃	56	56/69	1.40	80–3988	0.9936
(E)-3-hexenol	1336	1386	hexanol-d₁₃	82	67/82	3.12	0.84–70.2	0.9956
(Z)-3-hexenol	1374	1407 ^b	hexanol-d₁₃	67	67/82	1.10	0.34–84.0	0.9938
nonanal	1387	1415 ^b	hexanol-d₁₃	57	98/124	11.1	4.8–98.0	0.9916
ethyl octanoate-d₁₅	1467			105	91/105	3.38
p-cymenene	1479	1438 ^d	hexanol-d₁₃	132	117/132	1.13	1.12–75.0	0.9948
ethyl octanoate	1497	1446 ^b	ethyl octanoate-d₁₅	88	101/127	1.82	193–38,122	0.9866
linalool	1727	1537	hexanol-d₁₃	136	71/121	7.07	0.50–89.3	0.9913
(E,Z)-2,6-nonadienal	1811	1575	hexanol-d₁₃	41	69/70	1.04	0.22–15.0	0.9964
butyrolactone	1887	[1647] ^c	hexanol-d₁₃	86	56/86	0.996	98.0–540	0.9633
ethyl decanoate	1935	1636	ethyl octanoate-d₁₅	88	88/101	2.33	2438–36,570	0.9981
ethyl-3-hydroxyhexanoate	2003	1677	hexanol-d₁₃	117	71/117	1.12	1.55–128	0.9992
α-terpineol	2016	1688	benzyl-2,3,4,5,6-d₅ alcohol	121	121/136	1.39	0.5–24.0	0.9990
β-citronellol	2165	1762	hexanol-d₁₃	69	138/156	1.63	0.50–133	0.9958
ethyl-2-phenylacetate	2196	1789 ^d	benzyl-2,3,4,5,6-d₅ alcohol	91	91/164	1.48	0.5–129	0.9915
nerol	2229	1782 ^d	hexanol-d₁₃	93	121/136	3.61	1.7–115	0.9955
phenethyl acetate	2233	1808 ^d	benzyl-2,3,4,5,6-d₅ alcohol	104	104/91	1.33	0.5–220	0.9929
hexanoic acid-d₁₁	2251			46	77/93	6.25
β-damascenone	2254	1813	2-phenyl-d₅-ethanol	121	121/190	14.5	0.02–5.00	0.9915
hexanoic acid	2277	1829	hexanoic-d₁₁ acid	60	73/87	3.83	100–12 528	0.9920
geraniol	2326	1862 ^b	2-phenyl-d₅-ethanol	93	136/154	2.49	0.60–75.2	0.9863
benzyl alcohol-d₅	2355			113	96/113	0.157
ethyl dihydrocinnamate	2398	1906	2-phenyl-d₅-ethanol	104	104/178	2.66	0.10–13	0.9995
2-phenylethanol-d₅	2399			96	96/127	4.65
2-phenylethanol	2402	1925	2-phenyl-d₅-ethanol	91	91/122	4.80	1010–126,332	0.9949
octanoic acid	2678	2083	hexanoic-d₁₁ acid	60	73/101	2.44	21.0–20 755	0.9802
ethyl cinnamate	2805	2139	2-phenyl-d₅-ethanol	131	131/176	4.68	0.02–6.20	0.9954
eugenol	2849	2141	2-phenyl-d₅-ethanol	164	164/149	1.39	0.4–103	0.9969
4-vinylguaiacol	2867	2198	2-phenyl-d₅-ethanol	150	135/150	1.21	0.5–66.5	0.9952
ethyl vanillate	3524	2665 ^b	2-phenyl-d₅-ethanol	151	151/196	3.46	0.10–37.0	0.9921

^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 Tao & Zhang [93]; ^d Retention index obtained from Nijssen et al. [91].