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Butanoic acid, 3-methyl-

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Normal alkane RI, polar column, temperature ramp

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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 HP-FFAPDB-WaxVF-Wax MSDB-WaxDB-Wax
Column length (m) 25.60.60.30.60.
Carrier gas HeliumHeliumHeliumHeliumHelium
Substrate      
Column diameter (mm) 0.320.250.250.250.25
Phase thickness (mum) 0.500.250.250.250.50
Tstart (C) 45.50.60.40.40.
Tend (C) 220.220.220.210.210.
Heat rate (K/min) 15.3.3.3.2.
Initial hold (min)  2.5. 5.
Final hold (min)  20.25. 70.
I 1688.1653.1667.1665.1690.
ReferenceWanakhachornkrai and Lertsiri, 9999Onishi, Inoue, et al., 2011Duarte, Dias, et al., 2010Kumazawa, Sakai, et al., 2010Moon and Shibamoto, 2010
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase CP Wax 52 CBCP Wax 52 CBFFAPDB-FFAPCP-Wax
Column length (m) 30.30.30.30.60.
Carrier gas HeliumHeliumHelium Helium
Substrate      
Column diameter (mm) 0.320.320.320.320.25
Phase thickness (mum) 0.500.500.250.250.25
Tstart (C) 40.40.40.0.50.
Tend (C) 230.230.240.200.230.
Heat rate (K/min) 4.4.6.6.6.
Initial hold (min) 2.2.2.2.2.
Final hold (min) 15.15.  15.
I 1675.1675.1662.1656.1630.
ReferenceBirtic, Ginies, et al., 2009Birtic, Ginies, et al., 2009Christlbauer and Schieberle, 2009Laselan, Buettner, et al., 2009Mo, Fan, et al., 2009
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase DB-WaxCP-Wax 57 CBDB-WaxHP-InnowaxCP-Wax 52CB
Column length (m) 60.50.30.50.30.
Carrier gas HeliumHydrogenHeliumHeliumHe
Substrate      
Column diameter (mm) 0.250.250.250.20 
Phase thickness (mum) 0.500.200.250.200.32
Tstart (C) 40.35.40.45.50.
Tend (C) 210.150.180.190.220.
Heat rate (K/min) 2.4.3.54.6.
Initial hold (min) 5.5.10.2.2.
Final hold (min) 70.17.530.50.20.
I 1687.1670.1689.1690.1668.
ReferenceMoon and Shibamoto, 2009Callejon, Morales, et al., 2008Caldeira, de Sousa, et al., 2008Soria, Sanz, et al., 2008Audino, Alzogaray, et al., 2007
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase CP-Wax 52CBRTX-WaxSupelcowax-10BP-20DB-FFAP
Column length (m) 60.30.30.30.30.
Carrier gas HeHeHeHeHe
Substrate      
Column diameter (mm) 0.320.250.250.250.32
Phase thickness (mum) 0.50.50.250.250.25
Tstart (C) 40.40.50.70.40.
Tend (C) 220.220.250.220.230.
Heat rate (K/min) 4.10.2.4.6.
Initial hold (min) 8.5. 4.1.
Final hold (min) 20.10. 5. 
I 1672.1652.1700.1687.1660.
ReferencePovolo, Contarini, et al., 2007Prososki, Etzel, et al., 2007Raal, Orav, et al., 2007Rawat, Gulati, et al., 2007Zeller and Rychlik, 2007
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase DB-WaxDB-WaxDB-WaxHP-InnowaxZB-Wax
Column length (m) 30.30.15.30.60.
Carrier gas HeN2HeHeHe
Substrate      
Column diameter (mm) 0.320.320.320.250.32
Phase thickness (mum) 0.250.250.250.50.5
Tstart (C) 40.40.40.40.40.
Tend (C) 230.230.230.200.250.
Heat rate (K/min) 4.6.6.2.3.
Initial hold (min) 2.2. 3.2.
Final hold (min) 15.15.20.15.10.
I 1655.1686.1652.1655.1688.
ReferenceFan and Qian, 2006Fan and Qian, 2006, 2Kishimoto, Wanikawa, et al., 2006Komes, Ulrich, et al., 2006Wierda R.L., Fletcher G., et al., 2006
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase DB-WaxCarbowax 20MDB-WaxZB-WaxZB-Wax
Column length (m) 30.50.60.30.30.
Carrier gas N2HeliumNitrogenHeliumHelium
Substrate      
Column diameter (mm) 0.320.250.320.320.32
Phase thickness (mum) 0.250.250.500.250.25
Tstart (C) 40.40.35.40.40.
Tend (C) 230.190.235.250.250.
Heat rate (K/min) 4.4.2.5.5.
Initial hold (min) 2.2.4.2.2.
Final hold (min) 5.30.30.5.5.
I 1679.1670.1688.1685.1689.
ReferenceFan and Qian, 2005de la Fuente, Martinez-Castro, et al., 2005Qian and Wang, 2005N/AN/A
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase DB-WaxTC-WaxDB-WaxDB-WaxDB-Wax
Column length (m) 30.60.60.30.60.
Carrier gas H2HeHeH2He
Substrate      
Column diameter (mm) 0.320.250.320.250.25
Phase thickness (mum) 0.50.50.250.50.25
Tstart (C) 40.40.40.50.40.
Tend (C) 200.230.230.200.210.
Heat rate (K/min) 4.3.6.3.3.
Initial hold (min) 5.8. 10. 
Final hold (min)   20.10. 
I 1691.1665.1656.1690.1676.
ReferenceCulleré, Escudero, et al., 2004Ishikawa, Ito, et al., 2004Akiyama, Murakami, et al., 2003Alves and Franco, 2003Kumazawa and Masuda, 2003
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase DB-WaxDB-WaxDB-WaxTC-WaxSupelcowax-10
Column length (m) 30.30.30.60.30.
Carrier gas HeHeH2HeHe
Substrate      
Column diameter (mm) 0.250.250.320.250.25
Phase thickness (mum) 0.250.250.5 0.25
Tstart (C) 40.40.40.80.40.
Tend (C) 210.185.200.250.200.
Heat rate (K/min) 3.4.4.4.3.
Initial hold (min)  4.5. 10.
Final hold (min)  20. 30. 
I 1684.1660.1688.1669.1663.
ReferenceKumazawa and Masuda, 2003Lee and Noble, 2003López, Ortín, et al., 2003Miyazawa and Okuno, 2003Vichi, Pizzale, et al., 2003
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase HP-FFAPDB-FFAPDB-FFAPDB-WaxTC-Wax
Column length (m) 25.30.30.30.60.
Carrier gas HeHeHeH2He
Substrate      
Column diameter (mm) 0.320.320.320.320.25
Phase thickness (mum) 0.50.250.250.50.25
Tstart (C) 45.40.40.40.50.
Tend (C) 220.230.230.200.230.
Heat rate (K/min) 15.6.6.4.2.
Initial hold (min)  2.2.5. 
Final hold (min)  10.10.  
I 1688.1652.1652.1687.1665.
ReferenceWanakhachornkrai and Lertsiri, 2003Czerny and Schieberle, 2002Czerny and Schieberle, 2002Ferreira, Ortín, et al., 2002Fukami, Ishiyama, et al., 2002
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase FFAPHP-FFAPDB-FFAPTC-WaxDB-Wax
Column length (m) 30.25.30.60.60.
Carrier gas He HeHeHe
Substrate      
Column diameter (mm) 0.320.320.320.250.25
Phase thickness (mum) 1.0.520.250.250.25
Tstart (C) 35.60.40.40.40.
Tend (C) 240.240.230.230.200.
Heat rate (K/min) 5.5.6.3.2.
Initial hold (min) 3.1.2.10.2.
Final hold (min)  5.5.10. 
I 1630.1630.1654.1659.1658.
ReferenceLecanu, Ducruet, et al., 2002Qian and Reineccius, 2002Sanz, Czerny, et al., 2002Suhardi, Suzuki, et al., 2002Umano, Hagi, et al., 2002
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase DB-WaxEC-1000DB-WaxFFAPDB-Wax
Column length (m) 30.30.30.30.30.
Carrier gas H2HeHeH2H2
Substrate      
Column diameter (mm) 0.320.250.530.320.32
Phase thickness (mum) 0.50.251.0.250.5
Tstart (C) 40.35.40.40.40.
Tend (C) 200.230.225.240.200.
Heat rate (K/min) 4.5.6.3.4.
Initial hold (min) 5.5.5.5.5.
Final hold (min) 60.15.30. 60.
I 1686.1680.1662.1671.1686.
ReferenceAznar, López, et al., 2001Bendall, 2001Cadwallader and Heo, 2001Ducruet, Fournier, et al., 2001Ferreira, Aznar, et al., 2001
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase DB-FFAPDB-WaxFFAPDB-WaxDB-Wax
Column length (m) 30.60.30.30.30.
Carrier gas HeHeHeH2H2
Substrate      
Column diameter (mm) 0.320.250.320.320.32
Phase thickness (mum) 0.250.250.250.50.5
Tstart (C) 40.40.40.60.60.
Tend (C) 195.200.230.245.245.
Heat rate (K/min) 5.2.6.3.3.
Initial hold (min) 5. 2.3.3.
Final hold (min) 40. 5.20.20.
I 1657.1657.1657.1661.1661.
ReferenceSuriyaphan, Drake, et al., 2001Wei, Mura, et al., 2001Czerny and Grosch, 2000Kotseridis and Baumes, 2000Kotseridis and Baumes, 2000
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase DB-WaxDB-WaxDB-WaxDB-WaxCarbowax 20M
Column length (m) 60.60.30.30.60.
Carrier gas Nitrogen   He
Substrate      
Column diameter (mm) 0.250.320.530.530.32
Phase thickness (mum)     0.5
Tstart (C) 40.30.60.60.40.
Tend (C) 200.170.210.210.190.
Heat rate (K/min) 2.2.4.4.2.
Initial hold (min) 10.4.  5.
Final hold (min)  60.   
I 1680.1665.1666.1669.1655.
ReferenceTamura, Boonbumrung, et al., 2000Buttery, Orts, et al., 1999Iwatsuki, Mizota, et al., 1999Iwatsuki, Mizota, et al., 1999Lopez, Ferreira, et al., 1999
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase HP-InnowaxDB-WaxDB-WaxSupelcowax-10HP-Innowax
Column length (m) 25.60.60.60.25.
Carrier gas  He H2 
Substrate      
Column diameter (mm) 0.250.250.250.320.32
Phase thickness (mum)  0.25 0.5 
Tstart (C) 35.40.30.35.35.
Tend (C) 250.200.170.250.250.
Heat rate (K/min) 4.2.2.5.4.
Initial hold (min)  2.4.5. 
Final hold (min)   30.20. 
I 1660.1674.1665.1697.1660.
ReferenceOng and Acree, 1999Umano, Nakahara, et al., 1999Buttery and Ling, 1998Campeanu, Burcea, et al., 1998Ong and Acree, 1998
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase PEG-20MDB-WaxDB-WaxDB-WaxTC-Wax
Column length (m) 50.50.30.30.60.
Carrier gas Nitrogen HeHe 
Substrate      
Column diameter (mm) 0.250.320.250.250.25
Phase thickness (mum) 0.251.0.250.25 
Tstart (C) 60.20.20.50.80.
Tend (C) 180.230.200.200.240.
Heat rate (K/min) 2.6.4.4.3.
Initial hold (min)  2.4.4.5.
Final hold (min)   10.10. 
I 1636.1678.1633.1643.1679.
ReferenceKubota, Matsujage, et al., 1996Milo and Grosch, 1996Morales, Albarracín, et al., 1996Morales, Albarracín, et al., 1996Shuichi, Masazumi, et al., 1996
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillaryCapillaryCapillaryCapillary
Active phase Carbowax 20MCarbowax 20MSupelcowax-10Supelcowax-10Carbowax 20M
Column length (m) 60.50.60.60.50.
Carrier gas  He  He
Substrate      
Column diameter (mm) 0.250.250.750.750.25
Phase thickness (mum)   1.1. 
Tstart (C) 60.60.80.80.60.
Tend (C) 180.180.200.200.180.
Heat rate (K/min) 2.2.2.2.2.
Initial hold (min) 4.4.5.5.4.
Final hold (min)      
I 1631.1631.1665.1673.1631.
ReferenceKawakami, Ganguly, et al., 1995Kawakami, Kobayashi, et al., 1993Miranda-López, Libbey, et al., 1992Miranda-López, Libbey, et al., 1992Kawakami and Kobayashi, 1991
Comment MSDC-RI MSDC-RI MSDC-RI MSDC-RI MSDC-RI
Column type CapillaryCapillary
Active phase FFAPCarbowax 20M
Column length (m) 50.150.
Carrier gas He 
Substrate   
Column diameter (mm) 0.280.64
Phase thickness (mum)   
Tstart (C) 60.50.
Tend (C) 240.170.
Heat rate (K/min) 2.1.
Initial hold (min) 5.30.
Final hold (min)  60.
I 1660.1650.
ReferenceVernin, Metzger, et al., 1988Buttery, Ling, et al., 1983
Comment MSDC-RI MSDC-RI

References

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

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

Wanakhachornkrai and Lertsiri, 9999
Wanakhachornkrai, P.; Lertsiri, S., Comparison of determination method for volatile compounds in Thai soy sauce, Analytical, Nutritional and Clinical Methods, 9999, 1-11. [all data]

Onishi, Inoue, et al., 2011
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Duarte, Dias, et al., 2010
Duarte, W.F.; Dias, D.R.; Oliveira, J.M.; Teixeira, J.A.; de Almeida e Silva, J.B.; Schwan, R.F., Characterization of different fruit wines made from cacao,cupuassu, gabiroba, jaboticaba and umbu, Food Sci. Technol., 2010, 43, 1564-1572. [all data]

Kumazawa, Sakai, et al., 2010
Kumazawa, K.; Sakai, N.; Amma, H.; Sakamoto, S.; Kodama, M.; Wada, Y.; Nishimura, O., Identification and formation of volatile components responsible for the characteristic aroma of Mat Rush (Igusa), Biosci. Biotechnol. Biochem., 2010, 74, 6, 1231-1236, https://doi.org/10.1271/bbb.100053 . [all data]

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Moon, J.-K.; Shibamoto, T., Formation of volatile chemicals from thermal degradation of less volatile cofee components: quinic acid, caffeic acid, and chlorogenic acid, J. Agric. Food Chem., 2010, 58, 9, 5465-5470, https://doi.org/10.1021/jf1005148 . [all data]

Birtic, Ginies, et al., 2009
Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D., Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines, J. Agric. Food Chem., 2009, 57, 2, 591-598, https://doi.org/10.1021/jf8023062 . [all data]

Christlbauer and Schieberle, 2009
Christlbauer, M.; Schieberle, P., Characterization of the key aroma compounds in beef and pork vegetable gravies a la chef by application of the aroma extract dilution analysis, J. Agric. Food Chem., 2009, 57, 19, 9114-9112, https://doi.org/10.1021/jf9023189 . [all data]

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Mo, Fan, et al., 2009
Mo, X.; Fan, W.; Xu, Y., Changes in volatile compounds of Chinese rice wine wheat qu during fermentation and storage, J. of the Institute of Brewing, 2009, 115, 4, 300-307, https://doi.org/10.1002/j.2050-0416.2009.tb00385.x . [all data]

Moon and Shibamoto, 2009
Moon, J.-K.; Shibamoto, T., Role of roasting conditions in the profile of volatile flavor chemicals formed from coffee beans, J. Agric. Food Chem., 2009, 57, 13, 5823-5831, https://doi.org/10.1021/jf901136e . [all data]

Callejon, Morales, et al., 2008
Callejon, R.M.; Morales, M.L.; Ferreira, A.C.S.; Troncoso, A.M., Defining the typical aroma of sherry vinegar: sensory and chemical approach, J. Agric. Food Chem., 2008, 56, 17, 8086-8095, https://doi.org/10.1021/jf800903n . [all data]

Caldeira, de Sousa, et al., 2008
Caldeira, I.; de Sousa, R.B.; Balchior, A.P.; Climaco, M.C., A sensory and chemical approach to the aroma of wooden aged Lourinha wine brandy, Ciencia Tec. Vitiv., 2008, 23, 2, 97-110. [all data]

Soria, Sanz, et al., 2008
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Povolo, Contarini, et al., 2007
Povolo, M.; Contarini, G.; Mele, M.; Secchiari, P., Study on the influence of pasture on volatile fraction of Ewes' dairy products by solid-phase microextraction and gas chromatography-mass spectrometry, J. Dairy Sci., 2007, 90, 2, 556-569, https://doi.org/10.3168/jds.S0022-0302(07)71539-4 . [all data]

Prososki, Etzel, et al., 2007
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Fan and Qian, 2006, 2
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Fan and Qian, 2005
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de la Fuente, Martinez-Castro, et al., 2005
de la Fuente, E.; Martinez-Castro, I.; Sanz, J., Characterization of Spanish unifloral honeys by solid phase microextraction and gas chromatography-mass spectrometry, J. Sep. Sci., 2005, 28, 9-10, 1093-1100, https://doi.org/10.1002/jssc.200500018 . [all data]

Qian and Wang, 2005
Qian, M.C.; Wang, Y., Seasonal Variations of Volatile Composition and Odor Activity Value of Marion (Rubus spp. hyb) and Thornless Evergreen (R.laciniatus L.) Blackberries, J. Food. Sci., 2005, 70, 1, c13-c20, https://doi.org/10.1111/j.1365-2621.2005.tb09013.x . [all data]

Culleré, Escudero, et al., 2004
Culleré, L.; Escudero, A.; Cacho, J.; Ferreira, V., Gas chromatography-olfactometry and chemical quantitative study of the aroma of six premium auality Spanish aged red wines, J. Agric. Food Chem., 2004, 52, 6, 1653-1660, https://doi.org/10.1021/jf0350820 . [all data]

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Akiyama, Murakami, et al., 2003
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Alves and Franco, 2003
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Notes

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