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Butanoic acid, 3-methyl-, ethyl ester

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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 EC-1000DB-WaxDB-WaxDB-WaxFFAP
Column length (m)  30.30.30.25.
Carrier gas  HeliumHeliumHydrogenNitrogen
Substrate      
Column diameter (mm)  0.250.250.250.32
Phase thickness (mum)  0.250.250.250.30
Program not specifiednot specifiednot specified35 0C (9 min) 5 0C/min -> 80 0C 1 0C/min -> 100 0C 16 0C/min -> 210 0C (20 min)36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C
I 1075.1072.1088.1067.1114.
ReferenceDelabre and Bendall, 9999Welke, Manfroi, et al., 2012Welke, Manfroi, et al., 2012Sampaio, Garruti, et al., 2011Bailly and Collin, 2010
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase DB-WaxFFAPDB-WaxDB-WaxFFAP
Column length (m) 30.25.30.30. 
Carrier gas HydrogenNitrogen HeliumHelium
Substrate      
Column diameter (mm) 0.320.320.320.25 
Phase thickness (mum) 0.500.300.500.25 
Program 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min)36 0C 20 0C/min -> 85 0C 1 0C -> 145 0C 3 0C/min -> 230 0C40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (40 min)not specifiednot specified
I 1068.1114.1068.1053.1047.
ReferenceSan-Juan, Petka, et al., 2010Bailly, Jerkovic, et al., 2009Ferreira, Juan, et al., 2009Zhao, Xu, et al., 2009Frauendorfer and Schieberle, 2008
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase BP-20BP-20BP-20DB-WaxSupelcowax-10
Column length (m) 30.30.30.30.30.
Carrier gas HeliumHeliumHeliumHeliumHe
Substrate      
Column diameter (mm) 0.250.250.250.320.25
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)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 0C40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min)
I 1112.1114.1114.1066.1061.
ReferenceRodrigues, Caldera, et al., 2008Rodrigues, Caldera, et al., 2008Rodrigues, Caldera, et al., 2008Tao, Wenlai, 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-WaxFFAP-CBFFAP
Column length (m) 30.30.30.25.25.
Carrier gas HydrogenHydrogenHeHeliumHe
Substrate      
Column diameter (mm) 0.250.250.250.320.32
Phase thickness (mum) 0.250.250.250.300.3
Program 44 0C 3 0C/min -> 170 0C 8 0C/min -> 250 0Cnot specified50 0C (2 min) 6 0C/min -> 150 0C 8 0C/min -> 230 0C (15 min)36 0C 20 0C/min -> 85 0C 1 0C/min -> 1345 0C 3 0C/min -> 250 0C36C => 20C/min => 85C => 1C/min => 145C => 3C/min => 250C
I 1078.1060.1055.1114.1114.
ReferenceGonzalez-Rios, Suarez-Quiroz, et al., 2007Gonzalez-Rios, Suarez-Quiroz, et al., 2007Tian, Zhang, et al., 2007Bailly, Jerkovic, et al., 2006Bailly, Jerkovic, et al., 2006, 2
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase DB-FFAPDB-FFAPFFAPDB-WaxCarbowax 20M
Column length (m) 30.30.30.  
Carrier gas  HeHe  
Substrate      
Column diameter (mm) 0.320.320.32  
Phase thickness (mum) 0.250.250.25  
Program 35C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 10C/min=230C(10min)40C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 15C/min => 230C (10min)35C(1min) => 60C/min => 60C => 6C/min => 230Cnot specifiednot specified
I 1041.1041.1072.1069.1060.
ReferenceBuettner and Mestres, 2005Buettner, 2004Didzbalis, Ritter, et al., 2004Escudero, Gogorza, et al., 2004Vinogradov, 2004
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase PEG-20MCP-WAX 57CBTRWAXDB-WaxFFAP
Column length (m) 30.50.60.30.50.
Carrier gas  HeHeHeN2
Substrate      
Column diameter (mm) 0.250.250.250.250.2
Phase thickness (mum) 0.250.20.250.250.33
Program 50C(8min) => 4C/min => 110C => 16C/min => 200C40C(10min) => 5C/min => 100C => 3C/min => 180C => 20C/min => 210C (10min)not specified25 0C (0.5 min) 50 K/min -> 50 0C 3.5 K/min -> 150 0C 7.5 K/min -> 240 0C70C(1min) => 3C/min => 142C(2min) => 25C/min => 230C(5min)
I 1073.1069.1088.1059.1068.
ReferenceGarruti, Franco, et al., 2003Martí, Mestres, et al., 2003Torrens, 2002Miranda, Nogueira, et al., 2001Lopez, Lavilla, et al., 2000
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase Cross-linked FFAPCP-Wax 52CBFFAPFFAPDB-FFAP
Column length (m) 50.50.50.25.30.
Carrier gas N2HeN2  
Substrate      
Column diameter (mm) 0.20.250.20.320.32
Phase thickness (mum) 0.330.20.330.30.25
Program 70C(1min) => 3C/min => 142C (2min) => 25C/min => 230C(5min)30C (1.5min) => 3C/min => 120C => 10C/min => 220C (3.5min)70C (1min) => 3C/min => 142C (2min) => 25C/min => 230C (5min)35C (2min) => 40C/min => 60C(1min) => 6C/min => 230C35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)
I 1069.1071.1068.1065.1057.
ReferenceLavilla, Puy, et al., 1999Jakobsen, Hansen, et al., 1998López, Lavilla, et al., 1998Reiners and Grosch, 1998Guth, 1997
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillary
Active phase DB-FFAPCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.
Column length (m) 30.50.
Carrier gas  Hydrogen
Substrate   
Column diameter (mm) 0.320.32
Phase thickness (mum) 0.25 
Program 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)not specified
I 1057.1064.
ReferenceGuth, 1997Waggott and Davies, 1984
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.

Delabre and Bendall, 9999
Delabre, M.-L.; Bendall, J.F., Flavour ingredients from fermented dairy streams, Expression of Multidisciplinary Flavour Sci., 9999, 375-378. [all data]

Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A., Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection, J. Chromatogr. A, 2012, 1226, 124-139, https://doi.org/10.1016/j.chroma.2012.01.002 . [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]

Bailly and Collin, 2010
Bailly, S.; Collin, S., Fate of polyunsaturated thiols in sauternes wines through ageing in Expression of Multidisciplinary Flavour Sci., Blank, I.; Wust, M.; Yertzian, C., ed(s)., Zhaw Ed., 2010, 227-230, retrieved from https://home.zhaw.ch/tildayere/pdf/Teil58-Expression of Multidisciplinary.pdf. [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]

Bailly, Jerkovic, et al., 2009
Bailly, S.; Jerkovic, V.; Meuree, A.; Timmermans, A.; Collin, S., Fate of key odorants in Sauternes wines through aging, J. Agric. Food Chem., 2009, 57, 18, 8557-8563, https://doi.org/10.1021/jf901429d . [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]

Zhao, Xu, et al., 2009
Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 2009, 74, 2, c90-c99, https://doi.org/10.1111/j.1750-3841.2008.01029.x . [all data]

Frauendorfer and Schieberle, 2008
Frauendorfer, F.; Schieberle, P., Changes in key aroma compounds of criollo cocoa beans during roasting, J. Agric. Food Chem., 2008, 56, 21, 10244-10251, https://doi.org/10.1021/jf802098f . [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]

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]

Gonzalez-Rios, Suarez-Quiroz, et al., 2007
Gonzalez-Rios, O.; Suarez-Quiroz, M.L.; Boulanger, R.; Barel, M.; Guyot, B.; Guiraud, J.-P.; Schorr-Galindo, S., Impact of ecological post-harvest processing of coffee aroma: II Roasted coffee., J. Food Composition Analysis, 2007, 20, 3-4, 297-307, https://doi.org/10.1016/j.jfca.2006.12.004 . [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]

Bailly, Jerkovic, et al., 2006
Bailly, S.; Jerkovic, V.; Collin, S., Identification of key-odorants in Sauternes wines, Identification of key-odorants in Sauternes wines, 5th International Terroir Congress, 2006, 4. [all data]

Bailly, Jerkovic, et al., 2006, 2
Bailly, S.; Jerkovic, V.; Marchand-Brynaert, J.; Collin, S., Aroma Extraction Dilution Analysis of Sauternes Wines. Key Role of Polyfunctional Thiols, J. Agric. Food Chem., 2006, 54, 19, 7227-7234, https://doi.org/10.1021/jf060814k . [all data]

Buettner and Mestres, 2005
Buettner, A.; Mestres, M., Investigation of the retronasal perception of strawberry aroma aftersmell depending on matrix composition, J. Agric. Food Chem., 2005, 53, 5, 1661-1669, https://doi.org/10.1021/jf048502+ . [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]

Didzbalis, Ritter, et al., 2004
Didzbalis, J.; Ritter, K.A.; Trail, A.C.; Plog, F.J., Identification of fruity/fermented odorants in high-temperature-cured roasted peanuts, J. Agric. Food Chem., 2004, 52, 15, 4828-4833, https://doi.org/10.1021/jf0355250 . [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]

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]

Martí, Mestres, et al., 2003
Martí, M.P.; Mestres, M.; Sala, C.; Busto, O.; Guasch, J., Solid-phase microextraction and gas chromatography olfactometry analysis of successively diluted samples. A new approach of the aroma extract dilution analysis applied to the characterization of wine aroma, J. Agric. Food Chem., 2003, 51, 27, 7861-7865, https://doi.org/10.1021/jf0345604 . [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]

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]

Lopez, Lavilla, et al., 2000
Lopez, M.L.; Lavilla, M.T.; Recasens, I.; Graell, J.; Vendrell, M., Changes in aroma quality of 'Golden Delicious' apples after storage at different oxygen and carbon dioxide concentrations, J. Sci. Food Agric., 2000, 80, 3, 311-324, https://doi.org/10.1002/1097-0010(200002)80:3<311::AID-JSFA519>3.0.CO;2-F . [all data]

Lavilla, Puy, et al., 1999
Lavilla, T.; Puy, J.; López, M.L.; Recasens, I.; Vendrell, M., Relationships between volatile production, fruit quality, and sensory evaluation in Granny Smith apples stored in different controlled-atmosphere treatments by means of multivariate analysis, J. Agric. Food Chem., 1999, 47, 9, 3791-3803, https://doi.org/10.1021/jf990066h . [all data]

Jakobsen, Hansen, et al., 1998
Jakobsen, H.B.; Hansen, M.; Christensen, M.R.; Brockhoff, P.B.; Olsen, C.E., Aroma volatiles of blanched green peas (Pisum sativum L.), J. Agric. Food Chem., 1998, 46, 9, 3727-3734, https://doi.org/10.1021/jf980026y . [all data]

López, Lavilla, et al., 1998
López, M.L.; Lavilla, T.; Recasens, I.; Riba, M.; Vendrell, M., Influence of different oxygen and carbon dioxide concentrations during storage on production of volatile compounds by Starking delicious apples, J. Agric. Food Chem., 1998, 46, 2, 634-643, https://doi.org/10.1021/jf9608938 . [all data]

Reiners and Grosch, 1998
Reiners, J.; Grosch, W., Odorants of virgin olive oils with different flavor profiles, J. Agric. Food Chem., 1998, 46, 7, 2754-2763, https://doi.org/10.1021/jf970940b . [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]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]


Notes

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