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1-Butanol, 3-methyl-, acetate

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Normal alkane RI, polar column, custom temperature program

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase FFAP-CBCarbowax 20MSOLGel-WaxSOLGel-WaxSOLGel-Wax
Column length (m) 25. 30.30.30.
Carrier gas Nitrogen HeliumHeliumHelium
Substrate      
Column diameter (mm) 0.32 0.250.250.25
Phase thickness (mum) 0.30 0.250.250.25
Program 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 220 0Cnot specified40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min)40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min)not specified
I 1114.1110.1127.1127.1127.
ReferenceCollin, Nizet, et al., 2012Lee, Chong, et al., 2012Johanningsmeier and McFeeters, 2011Johanningsmeier and McFeeters, 2011Johanningsmeier and McFeeters, 2011
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase DB-WaxHP-InnowaxDB-WaxDB-WaxBP-20
Column length (m) 30.60.30.30.30.
Carrier gas HydrogenHeliumHydrogen Helium
Substrate      
Column diameter (mm) 0.250.250.320.320.25
Phase thickness (mum) 0.250.250.500.500.25
Program 35 0C (9 min) 5 0C/min -> 80 0C 1 0C/min -> 100 0C 16 0C/min -> 210 0C (20 min)40 0C (2 min) 3 0C/min -> 150 0C 5 0C/min -> 220 0C (5 min)40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min)40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (40 min)40 0C (1 min) 2 0C/min -> 100 0C (2 min) 1.7 0C/min -> 180 0C (1 min) 25 0C/min -> 220 0C (10 min)
I 1127.1129.1124.1124.1165.
ReferenceSampaio, Garruti, et al., 2011Xiao, Dai, et al., 2011San-Juan, Petka, et al., 2010Ferreira, Juan, et al., 2009Rodrigues, Caldera, et al., 2008
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase BP-20BP-20DB-WaxDB-WaxSupelcowax-10
Column length (m) 30.30.30.30.30.
Carrier gas HeliumHeliumHeliumHeliumHe
Substrate      
Column diameter (mm) 0.250.250.320.320.25
Phase thickness (mum) 0.250.250.250.250.25
Program 40 0C (1 min) 2 0C/min -> 100 0C (2 min) 1.7 0C/min -> 180 0C (1 min) 25 0C/min -> 220 0C (10 min)40 0C (1 min) 2 0C/min -> 100 0C (2 min) 1.7 0C/min -> 180 0C (1 min) 25 0C/min -> 220 0C (10 min)50 0C 20 0C/min -> 80 0C 3 0C/min -> 230 0C40 0C (4 min) 3 0C/min -> 50 0C 5 0C/min -> 120 0C 7 0C/min -> 175 0C 10 0C/min -> 230 0C (8 min)40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min)
I 1166.1167.1113.1132.1123.
ReferenceRodrigues, Caldera, et al., 2008Rodrigues, Caldera, et al., 2008Tao, Wenlai, et al., 2008Yongsheng, Hua, et al., 2008Bosch-Fuste, Riu-Aumatell, et al., 2007
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase DB-WaxDB-WaxDB-WaxHP-InnowaxSupelcowax-10
Column length (m) 30.30.30.30.30.
Carrier gas HeHydrogenHeHe 
Substrate      
Column diameter (mm) 0.320.320.250.250.25
Phase thickness (mum) 0.250.500.250.50.25
Program 40C(3min) => 4C/min => 160C => 7C/min => 230C (8min)60 0C (3 min) 2 0C/min -> 220 0C 3 0C/min -> 245 0C (20 min)50 0C (2 min) 6 0C/min -> 150 0C 8 0C/min -> 230 0C (15 min)30C(2min) => 4C/min => 130C => 8C/min => 250C(5min)not specified
I 1132.1135.1122.1098.1116.
ReferenceLi, Tao, et al., 2007Selli, 2007Tian, Zhang, et al., 2007Weldegergis B.T., Tredoux A.G.J., et al., 2007Riu-Aumatell, Bosch-Fuste´, et al., 2006
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase Innowax FSCDB-FFAPDB-WaxBP-21Innowax
Column length (m) 60.30. 50.60.
Carrier gas HeHe HeHe
Substrate      
Column diameter (mm) 0.250.32 0.220.25
Phase thickness (mum) 0.250.25 0.250.25
Program 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C40C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 15C/min => 230C (10min)not specified50C => 2.5C/min => 180C(2min) => 1C/min => 200C(10min)50C(10min) => 4C/min => 220C(10min) => 1C/min => 240C
I 1136.1117.1130.1125.1136.
ReferenceBaser, Özek, et al., 2004Buettner, 2004Escudero, Gogorza, et al., 2004Salinas, Zalacain, et al., 2004Selli, Kürkçüoglu, et al., 2004
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase Carbowax 20MPEG-20MDB-WaxCP-Wax 52CBSupelcowax-10
Column length (m)  30.30.30.60.
Carrier gas   HeHeHe
Substrate      
Column diameter (mm)  0.250.320.250.25
Phase thickness (mum)  0.250.50.250.25
Program not specified50C(8min) => 4C/min => 110C => 16C/min => 200C60C(2min) => 2C/min => 220C => 3C/min => 245C(20min)50C(5min) => 7C/min => 180C => 10C/min => 240C(10min)40C(20min) => (1.5C/min) => 200C => (10C/min) => 250C(120min)
I 1110.1111.1131.1115.1132.
ReferenceVinogradov, 2004Garruti, Franco, et al., 2003Selli, Cabaroglu, et al., 2003Escalona, Birkmyre, et al., 2002Rogerson and de Freitas, 2002
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase TRWAXCP-Wax 52CBDB-WaxInnowax FSCPEG
Column length (m) 60.30.30.60.40.
Carrier gas HeHeHeHeHydrogen
Substrate      
Column diameter (mm) 0.250.250.250.250.182
Phase thickness (mum) 0.250.250.250.250.30
Program not specified50C(5min) => 7C/min => 180C => 10C/min => 240C(10min)25 0C (0.5 min) 50 K/min -> 50 0C 3.5 K/min -> 150 0C 7.5 K/min -> 240 0C60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C35 0C (5 min) 5 0C/min -> 100 0C 3 0C/min -> 200 0C (1 min) 20 0C/min -> 240 0C (2 min)
I 1143.1121.1110.1136.1126.
ReferenceTorrens, 2002Escalona, Birkmyre, et al., 2001Miranda, Nogueira, et al., 2001Tabanca N., Demirci F., et al., 2001Vas, Gal, et al., 1998
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase Carbowax 20MDB-FFAPDB-FFAPCP-Wax 52 CBSupelcowax-10
Column length (m)  30.30.30.30.
Carrier gas    H2He
Substrate      
Column diameter (mm)  0.320.320.320.32
Phase thickness (mum)  0.250.25 0.25
Program not specified35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)60 0C 2 0C/min -> 220 0C 3 0C/min -> 245 0C50C(2min) => 7C/min => 140C => 17.5C/min => 230C
I 1100.1114.1114.1168.1110.
ReferenceVernin, Lageot, et al., 1998Guth, 1997Guth, 1997Carro Marino, López Tamames, et al., 1995Chang, Seitz, et al., 1995
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillary
Active phase Carbowax 20MPolyethylene Glycol
Column length (m)   
Carrier gas He 
Substrate   
Column diameter (mm)   
Phase thickness (mum)   
Program not specifiednot specified
I 1115.1110.
ReferencePeppard and Ramus, 1988MacLeod and Pieris, 1981
Comment MSDC-RI MSDC-RI

References

Go To: Top, Normal alkane RI, polar column, custom temperature program, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Collin, Nizet, et al., 2012
Collin, S.; Nizet, S.; Bouuaert, T.C.; Despartures, P.-M., MAin odorants in Jura Flor-Sherry wines. Relative contributions of sotolon, abhexon, and theaspirane-derived compounds, J. Agr. Food Chem., 2012, 60, 1, 380-381, https://doi.org/10.1021/jf203832c . [all data]

Lee, Chong, et al., 2012
Lee, P.-R.; Chong, I.S.-M.; Yu, B.; Curran, P.; Liu, S.-Q., Effect of precursors on volatile compounds in Papaya wine fermented by mixed yeasts, Uncorrected proof, 2012, 000-000. [all data]

Johanningsmeier and McFeeters, 2011
Johanningsmeier, S.D.; McFeeters, R.F., Detection of volatile spoilage metabolites in fermented cucumbers using nontargeted, comprehensive 2-dimensional gas chromatography-time-of-flight mass spectrometry (GCxGCxTOFMS), J. Food Sci., 2011, 76, 1, c168-c177, https://doi.org/10.1111/j.1750-3841.2010.01918.x . [all data]

Sampaio, Garruti, et al., 2011
Sampaio, K.S.; Garruti, D.S.; Franco, M.R.B.; Janzantti, N.S.; Da Silva, M.A.AP., Aroma volatiles recovered in the water phase of cashew apple (Anacardium occidentale L.) juice during concentration, J. Sci. Food Agric., 2011, 91, 10, 1801-1809, https://doi.org/10.1002/jsfa.4385 . [all data]

Xiao, Dai, et al., 2011
Xiao, Z.; Dai, S.; Niu, Y.; Yu, H.; Zhu, J.; Tian, H.; Gu, Y., Discrimination of Chinese vinegars based on headspace solid-phase microextraction - gas chromatography mass spectrometry of volatile compounds and multivariate analysis, J. Food Sci., 2011, 76, 8, c1125-c1135, https://doi.org/10.1111/j.1750-3841.2011.02356.x . [all data]

San-Juan, Petka, et al., 2010
San-Juan, F.; Petka, J.; Cacho, J.; Ferreira, V.; Escudero, A., Producing headspace extracts for the gas chromatography - olphactometric evaluation of wine aroma, Food Chemistry, 2010, 123, 1, 188-195, https://doi.org/10.1016/j.foodchem.2010.03.129 . [all data]

Ferreira, Juan, et al., 2009
Ferreira, V.; Juan, F.S.; Escudero, A.; Cullere, L.; Fernandez-Zurbano, P.; Saenz-Navajas, M.P.; Cacho, J., Modeling quality of premium Spanish red wines from gas chromatography-olfactometry data, J. Agr. Food. Chem., 2009, 57, 16, 7490-7498, https://doi.org/10.1021/jf9006483 . [all data]

Rodrigues, Caldera, et al., 2008
Rodrigues, F.; Caldera, M.; Camara, J.S., development of a dynamic headspace solid-phase microextraction procedure coupled to GC-qMSD for evaluation the chemical profile in alcoholic beverages, Anal. Chim. Acta, 2008, 609, 1, 82-104, https://doi.org/10.1016/j.aca.2007.12.041 . [all data]

Tao, Wenlai, et al., 2008
Tao, L.; Wenlai, F.; Yan, X., Characterization of volatile and semi-volatile compounds in Chinese rica wines by headspace solid phase microextraction followed by gas chromatography - mass spectrometry, J. Inst. Brew., 2008, 114, 2, 172-179, https://doi.org/10.1002/j.2050-0416.2008.tb00323.x . [all data]

Yongsheng, Hua, et al., 2008
Yongsheng, T.; Hua, L.; Hua, W.; Li, Z., Volatile composition of young Cabernet Savignon red wine from Changli Counti (China), J. Food Composition and Analysis, 2008, 21, 8, 689-694, https://doi.org/10.1016/j.jfca.2008.05.007 . [all data]

Bosch-Fuste, Riu-Aumatell, et al., 2007
Bosch-Fuste, J.; Riu-Aumatell, M.; Guadayol, J.M.; Caixach, J.; Lopez-Tamames, E.; Buxaderas, S., Volatile profiles of sparkling wines obtained by three extraction methods and gas chromatography-mass spectrometry (GC-MS) analysis, Food Chem., 2007, 105, 1, 428-435, https://doi.org/10.1016/j.foodchem.2006.12.053 . [all data]

Li, Tao, et al., 2007
Li, H.; Tao, Y.-S.; Wang, H.; Zhang, L., Impact odorants of Chardonnay dry white wine from Changli County (China), Eur. Food Res. Technol., 2007, https://doi.org/10.1007/s00217-007-0722-9 . [all data]

Selli, 2007
Selli, S., Volatile constituents of orange obtained from moro oranges (Citrus Sinensis L. Osbeck), J. Food Quality, 2007, 30, 3, 330-341, https://doi.org/10.1111/j.1745-4557.2007.00124.x . [all data]

Tian, Zhang, et al., 2007
Tian, Y.; Zhang, X.; Huang, T.; Zou, K.; Zhou, J., Research advances on the essential oils from leaves of Eucalyptus, Food Fermentation Ind. (Chinese), 2007, 33, 10, 143-147. [all data]

Weldegergis B.T., Tredoux A.G.J., et al., 2007
Weldegergis B.T.; Tredoux A.G.J.; Crouch A.M., Application of a headspace sorptive extraction method for the analysis of volatile components in South African wines, J. Agric. Food Chem., 2007, 55, 21, 8696-8702, https://doi.org/10.1021/jf071554p . [all data]

Riu-Aumatell, Bosch-Fuste´, et al., 2006
Riu-Aumatell, M.; Bosch-Fuste´, J.; Lopez-Tamames, E.; Buxaderas, S., Development of volatile compounds of cava (Spanish sparkling wine) during long ageing time in contact with lees, Food Chem., 2006, 95, 2, 237-242, https://doi.org/10.1016/j.foodchem.2005.01.029 . [all data]

Baser, Özek, et al., 2004
Baser, K.H.C.; Özek, T.; Kirimer, N.; Deliorman, D.; Ergun, F., Composition of the essential oils of Galium aparine L. and Galium odoratum (L.) Scop. from Turkey, J. Essent. Oil Res., 2004, 16, 4, 305-307, https://doi.org/10.1080/10412905.2004.9698728 . [all data]

Buettner, 2004
Buettner, A., Investigation of potent odorants and afterodor development in two chardonnay wines using the Buccal Odor Screening System (BOSS), J. Agric. Food Chem., 2004, 52, 8, 2339-2346, https://doi.org/10.1021/jf035322b . [all data]

Escudero, Gogorza, et al., 2004
Escudero, A.; Gogorza, B.; Melús, M.A.; Ortín, N.; Cacho, J.; Ferreira, V., Characterization of the aroma of a wine from Maccabeo. Key role played by compounds with low odor activity values, J. Agric. Food Chem., 2004, 52, 11, 3516-3524, https://doi.org/10.1021/jf035341l . [all data]

Salinas, Zalacain, et al., 2004
Salinas, M.; Zalacain, A.; Pardo, F.; Alonso, G.L., Stir bar sorptive extraction applied to volatile constituents evolution during Vitis vinifera ripening, J. Agric. Food Chem., 2004, 52, 15, 4821-4827, https://doi.org/10.1021/jf040040c . [all data]

Selli, Kürkçüoglu, et al., 2004
Selli, S.; Kürkçüoglu, M.; Kafkas, E.; Cabaroglu, T.; Demirci, B.; Baser, K.H.C.; Canbas, A., Volatile flavour components of mandarin wine obtained from clementines (Citrus reticula Blanco) extracted by solid-phase microextraction, Flavour Fragr. J., 2004, 19, 5, 413-416, https://doi.org/10.1002/ffj.1323 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Garruti, Franco, et al., 2003
Garruti, D.S.; Franco, M.R.B.; da Silva, M.A.A.P.; Janzantti, N.S.; Alves, G.L., Evaluation of volatile flavour compounds from cashew apple (Anacardium occidentale L) juice by the Osme gas chromatography/olfactometry technique, J. Sci. Food Agric., 2003, 83, 14, 1455-1462, https://doi.org/10.1002/jsfa.1560 . [all data]

Selli, Cabaroglu, et al., 2003
Selli, s.; Cabaroglu, T.; Canbas, A., Flavour components of orange wine made from a Turkish cv. Kozan, Int. J. Food Sci. Technol., 2003, 38, 5, 587-593, https://doi.org/10.1046/j.1365-2621.2003.00691.x . [all data]

Escalona, Birkmyre, et al., 2002
Escalona, H.; Birkmyre, L.; Piggott, J.R.; Paterson, A., Effect of maturation in small oak casks on the volatility of red wine aroma compounds, Anal. Chim. Acta., 2002, 458, 1, 45-54, https://doi.org/10.1016/S0003-2670(01)01538-0 . [all data]

Rogerson and de Freitas, 2002
Rogerson, F.S.S.; de Freitas, V.A.P., Fortification spirit, a contributor to the aroma complexity of port, J. Food Sci., 2002, 67, 4, 1564-1569, https://doi.org/10.1111/j.1365-2621.2002.tb10323.x . [all data]

Torrens, 2002
Torrens, J., El análisis del aroma aplicado al control de calidad del cava [CS2002 Análisis sensorial (vino)], 2002, retrieved from http://www.percepnet.com/documenta/CS0203.pdf. [all data]

Escalona, Birkmyre, et al., 2001
Escalona, H.; Birkmyre, L.; Piggott, J.R.; Paterson, A., Relationship between sensory perception volatile and phenolic components in commercial Spanish red wines from different regions, J. Inst. Brew., 2001, 107, 3, 157-166, https://doi.org/10.1002/j.2050-0416.2001.tb00087.x . [all data]

Miranda, Nogueira, et al., 2001
Miranda, E.J.F.; Nogueira, R.I.; Pontes, S.M.; Rezende, C.M., Odour-active compounds of banana passa identified by aroma extract dilution analysis, Flavour Fragr. J., 2001, 16, 4, 281-285, https://doi.org/10.1002/ffj.997 . [all data]

Tabanca N., Demirci F., et al., 2001
Tabanca N.; Demirci F.; Ozek T.; Tumen G.; Baser K.H.C., Composition and antimicrobial activity of the essential oil of Origanum x dolichosiphon P. H. Davis, Chem. Nat. Compd. (Engl. Transl.), 2001, 37, 3, 238-241, https://doi.org/10.1023/A:1012513922871 . [all data]

Vas, Gal, et al., 1998
Vas, G.; Gal, L.; Harangi, J.; Dobo, A.; Vekey, K., Determination of volatile aroma compounds of Blaeufrankisch wines extracted by solid-phase microextraction, J. Chromatogr. Sci., 1998, 36, 10, 505-510, https://doi.org/10.1093/chromsci/36.10.505 . [all data]

Vernin, Lageot, et al., 1998
Vernin, G.; Lageot, C.; Parkanyi, C., GC-MS(EI, PCI, NCI, SIM, ITMS) Data Bank Analysis of Flavors and Fragrances. Kovats indices in Instrumental Methods on Food and Beverage Analysis, D. Wetzel, G. Charalambous, ed(s)., Elsevier Sci. B.V., Amsterdam, 1998, 245-301. [all data]

Guth, 1997
Guth, H., Identification of character impact odorants of different white wine varieties, J. Agric. Food Chem., 1997, 45, 8, 3022-3026, https://doi.org/10.1021/jf9608433 . [all data]

Carro Marino, López Tamames, et al., 1995
Carro Marino, N.; López Tamames, E.; García Jares, C.M., Contribution to the study of the aromatic potential of three muscat Vitis vinifera varieties: identification of new compounds, Food Sci. Technol. Int., 1995, 1, 2-3, 105-116, https://doi.org/10.1177/108201329500100206 . [all data]

Chang, Seitz, et al., 1995
Chang, C.-Y.; Seitz, L.M.; Chambers, E., IV, Volatile Flavor Components of Breads Made from Hard Red Winter Wheat and Hard White Winter Wheat, Cereal Chem., 1995, 72, 3, 237-242. [all data]

Peppard and Ramus, 1988
Peppard, T.L.; Ramus, S.A., Use of Kovats' gas chromatographic retention indices in beer flavor studies, Am. Soc. Brew. Chem. Proc., 1988, 46, 2, 26-30. [all data]

MacLeod and Pieris, 1981
MacLeod, A.J.; Pieris, N.M., Volatile flavor components of beli fruit (Aegle marmelos) and a processed product, J. Agric. Food Chem., 1981, 29, 6, 1262-1264, https://doi.org/10.1021/jf00108a040 . [all data]


Notes

Go To: Top, Normal alkane RI, polar column, custom temperature program, References