SUPPORTING INFORMATION FOR Comprehensive Study of Volatile ...
SUPPORTING INFORMATION FOR
Comprehensive Study of Volatile Compounds in Two Australian Rosé Wines: Aroma Extract Dilution Analysis (AEDA) of Extracts Prepared Using SolventAssisted Flavor Evaporation (SAFE) or Headspace Solid-Phase Extraction (HSSPE)
Jiaming Wang, Joanna M. Gambetta, David W. Jeffery* School of Agriculture, Food and Wine, Waite Research Institute, The University of Adelaide, PMB 1, Glen Osmond, South Australia 5064, Australia.
* Corresponding Author Phone: +61 8 8313 6649 Fax: +61 8 8313 7116 E-mail: [email protected]
S1
Table of Contents Table S1. Basic Wine Composition for Tropical and Fruity/Floral Rosé Wine Samples
S3
Figure S1. Customized Flask for HS-SPE of Wines for AEDA
S3
Table S2. Method Characteristics for 34 Volatile Compounds Determined in Rosé Wine by HSSPME-GC-MS using SIM
S4
Table S3. Aroma Descriptors, Thresholds and Odor Activity Values (OAVs) for Volatile Compounds Quantified in Two Rosé Wines References
S5-6 S7-8
S2
Wang et al. Table S1. Basic Wine Composition for Tropical and Fruity/Floral Rosé Wine Samples. sample tropical fruity/floral variety Shiraz Cabernet Sauvignon vintage 2014 2014 region Barossa Valley Barossa Valley alcohol % (v/v) 11.7 11.7 pH 3.10±0.01 3.17±0.01 TA (g/L) 6.4±0.1 5.4 glucose + fructose (g/L) 5.9±0.3 5.4±0.1 free SO2 (mg/L) 24.8±1.1 17.2±0.6 total SO2 (mg/L) 100.8 112.4±0.6
Figure S1. Customized Flask for HS-SPE of Wines for AEDA.
S3
Wang et al. Table S2. Method Characteristics for 34 Volatile Compounds Determined in Rosé Wine by HS-SPME-GC-MS with Selected Ion Monitoring (SIM). compound
RIa
CRIb
ionsc (m/z)
R2
ranged (µg/L)
internal standard
ethyl 2-methylpropanoate
955
952
71, 88, 116
0.9975
1.3 - 600
d13-1-hexanol
2,3-butanedione
970
969
43, 50, 86
0.9966
30 - 2000
d4-3-methyl-1-butanol
2-methyl-2-butanol
1011
1009
55, 59, 73
0.9986
1.7 - 150
d13-1-hexanol
2,3-pentanedione
1058
1060
43, 57, 100
butyl acetate
1075
1078
43, 56, 73
0.9964
0.02 - 1800
d3-hexyl acetate
1-butanol
1148
1142
41, 43, 56
0.9990
6.8 - 1200
d4-3-methyl-1-butanol
3-hydroxybutan-2-one
1289
1289
43, 45, 88
0.9910
5.0 - 2700
d4-3-methyl-1-butanol
1-hydroxy-2-propanone
1306
1305
43, 58, 74
3-methyl-1-pentanol
1327
1327
41, 56, 69
2-hydroxy-3-pentanone
1368
1362
45, 57, 102
equivalent to 3-hydroxybutan-2-one
d4-3-methyl-1-butanol
3-ethoxy-1-propanol
1375
1378
45, 59, 86
equivalent to 1-butanol
d4-3-methyl-1-butanol
octyl acetate
1479
1480
56, 70, 84
0.9996
0.05 - 6000
d5-ethyl dodecanoate
2,3-butanediol
1542
1542
45, 57, 75
0.9931
257 - 36000
d13-1-hexanol
2-methylpropanoic acid
1574
1573
55, 60, 73
0.9971
134 - 2700
d5-phenylethanol
dehydrolinalool
1621
1616
69, 119, 137
butanoic acid
1631
1632
42, 60, 73
0.9918
14.2 - 6000
d5-ethyl nonanoate
γ-butyrolactone
1643
1647
42, 56, 86
0.9921
124 - 21000
d13-1-hexanol
furfuryl alcohol
1667
1667
53, 81, 98
0.9916
1.1 - 180
d13-1-hexanol
3-methylbutanoic acid
1678
1677
43, 60, 87
0.9965
0.8 - 600
d13-1-hexanol
2-methyl 3-(methyldithio)furan
1675
1679
45, 112, 160
benzyl acetate
1738
1738
91, 108, 150
diethyl glutarate
1780
1784
114, 115, 143
δ-valerolactone
1786
1817
42, 56, 100
N-(3-methylbutyl)acetamide
1866
1864
73, 114, 129
benzyl alcohol
1884
1884
51, 79, 108
0.9983
0.9 - 1200
d13-1-hexanol
β-ionone
1958
1958
91, 135, 177
0.9960
1.7 - 120
d13-1-hexanol
anisaldehyde
2030
2039
77, 92, 135
0.9925
0.60 - 1500
d5-ethyl dodecanoate
γ-decalactone
2152
2154
85, 100, 128
0.9941
0.02 - 60
d5-phenylethanol
δ-decalactone
2209
2207
99, 114, 152
diethyl tartrate
2358
2347
76, 104, 206
0.9923
10.3 - 600
d13-1-hexanol
2-furoic acid
2440
2442
39, 95, 112
0.9947
1.3 - 1200
d5-ethyl dodecanoate
equivalent to 2,3-butanedione
equivalent to 3-hydroxybutan-2-one 0.9967
1.3 - 180
equivalent to linalool
equivalent to 3-hydroxybutan-2-one 0.9942
0.03 - 90
equivalent to diethyl tartrate 0.9971
16.1 - 120
equivalent to 3-methylbutyl acetate
equivalent to γ-decalactone
d4-3-methyl-1-butanol
d4-3-methyl-1-butanol d4-3-methyl-1-butanol
d13-1-hexanol
d4-3-methyl-1-butanol d5-phenylethanol d13-1-hexanol d13-1-hexanol d4-3-methyl-1-butanol
d5-phenylethanol
benzoic acid
2449
2444
77, 105, 122
0.9904
5.6 - 1500
d5-ethyl dodecanoate
dodecanoic acid
2493
2492
60, 73, 129
0.9955
21.9 - 30000
d5-ethyl dodecanoate
phenylacetic acid
2585
2578
65, 91, 136
equivalent to dodecanoic acid
d5-ethyl dodecanoate
a
RI values were obtained from Aroma Office 2D. bCalculated retention index (CRI) based on a series of alkanes (C7-C40). cQualifier and quantifier (bold) ions. dSpans from the LOQ to the highest calibrant used.
S4
Wang et al. Table S3. Aroma Descriptors, Thresholds and Odor Activity Values (OAVs) for Volatile Compounds Quantified in Two Rosé Wines. compounds
odor descriptors
threshold (µg/L)
OAV compounds tropical
fruity/floral
ethyl esters refer to Table 1
ethyl hexanoate ethyl octanoate ethyl decanoate 1
fruity, floral
ethyl lactate ethyl furoate
acetic acid
refer to Table 1
refer to Table 1
butanoic acid
refer to Table 1
refer to Table 1
hexanoic acid
refer to Table 1
refer to Table 1
octanoic acid
refer to Table 1
500
1,a
0.1
0.1
refer to Table 1 fruity, floral1
ethyl 2-methylbutanoate
160001,b
Comprehensive Study of Volatile Compounds in Two Australian Rosé Wines: Aroma Extract Dilution Analysis (AEDA) of Extracts Prepared Using SolventAssisted Flavor Evaporation (SAFE) or Headspace Solid-Phase Extraction (HSSPE)
Jiaming Wang, Joanna M. Gambetta, David W. Jeffery* School of Agriculture, Food and Wine, Waite Research Institute, The University of Adelaide, PMB 1, Glen Osmond, South Australia 5064, Australia.
* Corresponding Author Phone: +61 8 8313 6649 Fax: +61 8 8313 7116 E-mail: [email protected]
S1
Table of Contents Table S1. Basic Wine Composition for Tropical and Fruity/Floral Rosé Wine Samples
S3
Figure S1. Customized Flask for HS-SPE of Wines for AEDA
S3
Table S2. Method Characteristics for 34 Volatile Compounds Determined in Rosé Wine by HSSPME-GC-MS using SIM
S4
Table S3. Aroma Descriptors, Thresholds and Odor Activity Values (OAVs) for Volatile Compounds Quantified in Two Rosé Wines References
S5-6 S7-8
S2
Wang et al. Table S1. Basic Wine Composition for Tropical and Fruity/Floral Rosé Wine Samples. sample tropical fruity/floral variety Shiraz Cabernet Sauvignon vintage 2014 2014 region Barossa Valley Barossa Valley alcohol % (v/v) 11.7 11.7 pH 3.10±0.01 3.17±0.01 TA (g/L) 6.4±0.1 5.4 glucose + fructose (g/L) 5.9±0.3 5.4±0.1 free SO2 (mg/L) 24.8±1.1 17.2±0.6 total SO2 (mg/L) 100.8 112.4±0.6
Figure S1. Customized Flask for HS-SPE of Wines for AEDA.
S3
Wang et al. Table S2. Method Characteristics for 34 Volatile Compounds Determined in Rosé Wine by HS-SPME-GC-MS with Selected Ion Monitoring (SIM). compound
RIa
CRIb
ionsc (m/z)
R2
ranged (µg/L)
internal standard
ethyl 2-methylpropanoate
955
952
71, 88, 116
0.9975
1.3 - 600
d13-1-hexanol
2,3-butanedione
970
969
43, 50, 86
0.9966
30 - 2000
d4-3-methyl-1-butanol
2-methyl-2-butanol
1011
1009
55, 59, 73
0.9986
1.7 - 150
d13-1-hexanol
2,3-pentanedione
1058
1060
43, 57, 100
butyl acetate
1075
1078
43, 56, 73
0.9964
0.02 - 1800
d3-hexyl acetate
1-butanol
1148
1142
41, 43, 56
0.9990
6.8 - 1200
d4-3-methyl-1-butanol
3-hydroxybutan-2-one
1289
1289
43, 45, 88
0.9910
5.0 - 2700
d4-3-methyl-1-butanol
1-hydroxy-2-propanone
1306
1305
43, 58, 74
3-methyl-1-pentanol
1327
1327
41, 56, 69
2-hydroxy-3-pentanone
1368
1362
45, 57, 102
equivalent to 3-hydroxybutan-2-one
d4-3-methyl-1-butanol
3-ethoxy-1-propanol
1375
1378
45, 59, 86
equivalent to 1-butanol
d4-3-methyl-1-butanol
octyl acetate
1479
1480
56, 70, 84
0.9996
0.05 - 6000
d5-ethyl dodecanoate
2,3-butanediol
1542
1542
45, 57, 75
0.9931
257 - 36000
d13-1-hexanol
2-methylpropanoic acid
1574
1573
55, 60, 73
0.9971
134 - 2700
d5-phenylethanol
dehydrolinalool
1621
1616
69, 119, 137
butanoic acid
1631
1632
42, 60, 73
0.9918
14.2 - 6000
d5-ethyl nonanoate
γ-butyrolactone
1643
1647
42, 56, 86
0.9921
124 - 21000
d13-1-hexanol
furfuryl alcohol
1667
1667
53, 81, 98
0.9916
1.1 - 180
d13-1-hexanol
3-methylbutanoic acid
1678
1677
43, 60, 87
0.9965
0.8 - 600
d13-1-hexanol
2-methyl 3-(methyldithio)furan
1675
1679
45, 112, 160
benzyl acetate
1738
1738
91, 108, 150
diethyl glutarate
1780
1784
114, 115, 143
δ-valerolactone
1786
1817
42, 56, 100
N-(3-methylbutyl)acetamide
1866
1864
73, 114, 129
benzyl alcohol
1884
1884
51, 79, 108
0.9983
0.9 - 1200
d13-1-hexanol
β-ionone
1958
1958
91, 135, 177
0.9960
1.7 - 120
d13-1-hexanol
anisaldehyde
2030
2039
77, 92, 135
0.9925
0.60 - 1500
d5-ethyl dodecanoate
γ-decalactone
2152
2154
85, 100, 128
0.9941
0.02 - 60
d5-phenylethanol
δ-decalactone
2209
2207
99, 114, 152
diethyl tartrate
2358
2347
76, 104, 206
0.9923
10.3 - 600
d13-1-hexanol
2-furoic acid
2440
2442
39, 95, 112
0.9947
1.3 - 1200
d5-ethyl dodecanoate
equivalent to 2,3-butanedione
equivalent to 3-hydroxybutan-2-one 0.9967
1.3 - 180
equivalent to linalool
equivalent to 3-hydroxybutan-2-one 0.9942
0.03 - 90
equivalent to diethyl tartrate 0.9971
16.1 - 120
equivalent to 3-methylbutyl acetate
equivalent to γ-decalactone
d4-3-methyl-1-butanol
d4-3-methyl-1-butanol d4-3-methyl-1-butanol
d13-1-hexanol
d4-3-methyl-1-butanol d5-phenylethanol d13-1-hexanol d13-1-hexanol d4-3-methyl-1-butanol
d5-phenylethanol
benzoic acid
2449
2444
77, 105, 122
0.9904
5.6 - 1500
d5-ethyl dodecanoate
dodecanoic acid
2493
2492
60, 73, 129
0.9955
21.9 - 30000
d5-ethyl dodecanoate
phenylacetic acid
2585
2578
65, 91, 136
equivalent to dodecanoic acid
d5-ethyl dodecanoate
a
RI values were obtained from Aroma Office 2D. bCalculated retention index (CRI) based on a series of alkanes (C7-C40). cQualifier and quantifier (bold) ions. dSpans from the LOQ to the highest calibrant used.
S4
Wang et al. Table S3. Aroma Descriptors, Thresholds and Odor Activity Values (OAVs) for Volatile Compounds Quantified in Two Rosé Wines. compounds
odor descriptors
threshold (µg/L)
OAV compounds tropical
fruity/floral
ethyl esters refer to Table 1
ethyl hexanoate ethyl octanoate ethyl decanoate 1
fruity, floral
ethyl lactate ethyl furoate
acetic acid
refer to Table 1
refer to Table 1
butanoic acid
refer to Table 1
refer to Table 1
hexanoic acid
refer to Table 1
refer to Table 1
octanoic acid
refer to Table 1
500
1,a
0.1
0.1
refer to Table 1 fruity, floral1
ethyl 2-methylbutanoate
160001,b
