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2-Pentanone, 4-mercapto-4-methyl-


Mass spectrum (electron ionization)

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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

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin TNO Volatile Compounds in Food - Chemical Concepts
NIST MS number 249598

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Gas Chromatography

Go To: Top, Mass spectrum (electron ionization), References, Notes

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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedApiezon M130.924.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryZB-5944.Ruiz Perez-Cacho, Mahattanatawee, et al., 200730. m/0.32 mm/0.5 «mu»m, He, 7. K/min, 265. C @ 5. min; Tstart: 40. C
CapillaryBPX-5968.Sarrazin E., Shinkaruk S., et al., 200750. m/0.25 mm/1. «mu»m, 45. C @ 10. min, 3. K/min, 250. C @ 20. min
CapillaryDB-5941.Fang and Qian, 200530. m/0.32 mm/1. «mu»m, N2, 40. C @ 2. min, 4. K/min, 230. C @ 10. min
CapillaryZB-5943.Bell, 200430. m/0.32 mm/0.50 «mu»m, Helium, 7. K/min, 265. C @ 5. min; Tstart: 40. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-5942.Campo, Ferreira, et al., 2005Program: not specified
CapillarySE-54937.Buettner and Schieberle, 199930. m/0.32 mm/0.25 «mu»m, He; Program: 35C (2min) => 40C/min => 50C (2min) => 6C/min => 180C => 10C/min => 230C (10min)

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryBP-201389.Sarrazin E., Shinkaruk S., et al., 200750. m/0.22 mm/0.25 «mu»m, 45. C @ 10. min, 3. K/min, 230. C @ 20. min
CapillaryDB-Wax1395.Gurbuz O., Rouseff J.M., et al., 200630. m/0.32 mm/0.5 «mu»m, He, 7. K/min, 265. C @ 5. min; Tstart: 40. C
CapillaryDB-Wax1382.Petka, Ferreira, et al., 200630. m/0.32 mm/0.5 «mu»m, 40. C @ 3. min, 5. K/min, 200. C @ 8. min
CapillaryStabilwax1373.Fang and Qian, 200530. m/0.32 mm/1. «mu»m, N2, 40. C @ 2. min, 4. K/min, 230. C @ 10. min
CapillaryDB-Wax1390.Bell, 200430. m/0.32 mm/0.50 «mu»m, Helium, 7. K/min, 240. C @ 5. min; Tstart: 40. C

Van Den Dool and Kratz RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1386.Campo, Ferreira, et al., 200530. m/0.32 mm/0.5 «mu»m, H2; Program: 40C(5min) => 4C/min => 100C => 6C/min => 200C
CapillaryFFAP1377.Buettner and Schieberle, 199930. m/0.32 mm/0.25 «mu»m, He; Program: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 230C (10min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5942.Lin, Rouseff, et al., 200230. m/0.32 mm/0.25 «mu»m, He, 7. K/min; Tstart: 40. C; Tend: 290. C
CapillaryDB-5934.Rouseff, Jella, et al., 200130. m/0.32 mm/0.5 «mu»m, 6. K/min; Tstart: 35. C; Tend: 275. C
CapillaryDB-5944.Kotseridis and Baumes, 200030. m/0.32 mm/0.5 «mu»m, H2, 60. C @ 3. min, 3. K/min, 245. C @ 20. min
CapillaryDB-5944.Kotseridis and Baumes, 200030. m/0.32 mm/0.5 «mu»m, H2, 60. C @ 3. min, 3. K/min, 245. C @ 20. min
CapillaryBP-5940.Lopez, Ferreira, et al., 199950. m/0.32 mm/1. «mu»m, He, 40. C @ 5. min, 2. K/min; Tend: 190. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCP-Sil 5 CB915.Gros, Nizet, et al., 201150. m/0.32 mm/1.20 «mu»m, Nitrogen; Program: 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C (30 min)
Capillary5 % Phenyl methyl siloxane948.Kleinhenz, Kuo, et al., 2006Program: not specified
CapillaryCP Sil 5 CB915.Vermeulen, Lejeune, et al., 200650. m/0.32 mm/1.2 «mu»m; Program: 40C(4min) => 2C/min => 132C => 10C/min => 250C (15min)
CapillaryCP Sil 5 CB915.Vermeulen, Guyot-Declerck, et al., 200350. m/0.32 mm/1.2 «mu»m, He; Program: 40C(4min) => 2C/min => 132C => 10C/min => 250C(45min)
CapillaryCP Sil 5 CB915.Vermeulen and Collin, 200250. m/0.32 mm/1.2 «mu»m, He; Program: 40C(4min) => 2C/min => 132C => 10C/min => 250C(45min)
CapillaryMFE-73940.Aznar, López, et al., 200130. m/0.32 mm/0.1 «mu»m, H2; Program: 40C(5min) => 2C/min => 120C => 10C/min => 210C(30min)
CapillaryCP Sil 5 CB915.Vermeulen, Pellaud, et al., 200150. m/0.32 mm/1.2 «mu»m, He; Program: 40C(4min) => 2C/min => 132C => 10C/min => 250(45min)
CapillaryDB-5944.Guth, 199730. m/0.32 mm/0.25 «mu»m; Program: 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)
CapillarySE-54944.Guth, 199730. m/0.32 mm/0.25 «mu»m; Program: 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryTC-WAX1381.Miyazawa, Tomita, et al., 2009Helium, 40. C @ 3. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 230. C
CapillaryDB-Wax1363.Kishimoto, Wanikawa, et al., 200615. m/0.32 mm/0.25 «mu»m, He, 6. K/min, 230. C @ 20. min; Tstart: 40. C
CapillaryDB-Wax1383.Kumazawa, Kubota, et al., 200530. m/0.25 mm/0.25 «mu»m, He, 5. K/min; Tstart: 40. C; Tend: 210. C
CapillaryDB-Wax1395.Culleré, Escudero, et al., 200430. m/0.32 mm/0.5 «mu»m, H2, 40. C @ 5. min, 4. K/min; Tend: 200. C
CapillaryDB-Wax1391.López, Ortín, et al., 200330. m/0.32 mm/0.5 «mu»m, H2, 40. C @ 5. min, 4. K/min; Tend: 200. C
CapillaryDB-Wax1383.Kumazawa and Masuda, 200230. m/0.25 mm/0.25 «mu»m, He, 5. K/min; Tstart: 40. C; Tend: 210. C
CapillaryDB-Wax1384.Kumazawa and Masuda, 200260. m/0.25 mm/0.25 «mu»m, He, 5. K/min; Tstart: 40. C; Tend: 210. C
CapillaryDB-Wax1380.Lin, Rouseff, et al., 200230. m/0.32 mm/0.5 «mu»m, He, 7. K/min, 240. C @ 5. min; Tstart: 40. C
CapillaryDB-Wax1397.Aznar, López, et al., 200130. m/0.32 mm/0.5 «mu»m, H2, 40. C @ 5. min, 4. K/min, 200. C @ 60. min
CapillaryDB-Wax1394.Ferreira, Aznar, et al., 200130. m/0.32 mm/0.5 «mu»m, H2, 40. C @ 5. min, 4. K/min, 200. C @ 60. min
CapillaryDB-Wax1380.Kotseridis and Baumes, 200030. m/0.32 mm/0.5 «mu»m, H2, 60. C @ 3. min, 3. K/min, 245. C @ 20. min
CapillaryDB-Wax1380.Kotseridis and Baumes, 200030. m/0.32 mm/0.5 «mu»m, H2, 60. C @ 3. min, 3. K/min, 245. C @ 20. min
CapillaryDB-Wax1389.Kumazawa and Masuda, 199930. m/0.53 mm/1. «mu»m, 5. K/min; Tstart: 40. C; Tend: 210. C
CapillaryDB-Wax1387.Kumazawa and Masuda, 199960. m/0.25 mm/0.25 «mu»m, 5. K/min; Tstart: 40. C; Tend: 210. C
CapillaryCarbowax 20M1374.Lopez, Ferreira, et al., 199960. m/0.32 mm/0.5 «mu»m, He, 40. C @ 5. min, 2. K/min; Tend: 190. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryFFAP1381.Gros, Nizet, et al., 201125. m/0.32 mm/0.30 «mu»m, Nitrogen; Program: 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C (30 min)
CapillaryDB-Wax1383.Ferreira, Juan, et al., 200930. m/0.32 mm/0.50 «mu»m; Program: 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (40 min)
CapillaryFFAP1382.Vermeulen, Lejeune, et al., 200625. m/0.32 mm/0.3 «mu»m; Program: 40C(4min) => 2C/min => 132C => 10C/min => 250C (15min)
CapillaryDB-Wax1387.Escudero, Gogorza, et al., 2004Program: not specified
CapillaryFFAP1382.Vermeulen, Guyot-Declerck, et al., 200325. m/0.32 mm/0.3 «mu»m; Program: 40C(4min) => 2C/min => 132C => 10C/min => 250C(15min)
CapillaryDB-FFAP1366.Guth, 199730. m/0.32 mm/0.25 «mu»m; Program: 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)
CapillaryDB-FFAP1366.Guth, 199730. m/0.32 mm/0.25 «mu»m; Program: 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)

References

Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes

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

Garbuzov, Misharina, et al., 1985
Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 1985, 40, 4, 576-586. [all data]

Ruiz Perez-Cacho, Mahattanatawee, et al., 2007
Ruiz Perez-Cacho, P.; Mahattanatawee, K.; Smoot, J.M.; Rouseff, R., Identification of Sulfur Volatiles in Canned Orange Juices Lacking Orange Flavor, J. Agric. Food Chem., 2007, 55, 14, 5761-5767, https://doi.org/10.1021/jf0703856 . [all data]

Sarrazin E., Shinkaruk S., et al., 2007
Sarrazin E.; Shinkaruk S.; Bennetau B.; Frerot E.; Dubourdieu D., Odorous impact of volatile thiols on the aroma of young botrytized sweet wines: Identification and quantification of new sulfanyl alcohols, J. Agric. Food Chem., 2007, 55, 4, 1437-1444, https://doi.org/10.1021/jf062582v . [all data]

Fang and Qian, 2005
Fang, Y.; Qian, M., Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA), Flavour Fragr. J., 2005, 20, 1, 22-29, https://doi.org/10.1002/ffj.1551 . [all data]

Bell, 2004
Bell, W.A.-M., Examination of Aroma Volatiles Formed from Thermal Processing of Florida Reconstituted Grapefruit Juice. A Thesis presented to the graduate school of the university of Florida in partial fulfillment of the requirements for the degree of master of science, 2004. [all data]

Campo, Ferreira, et al., 2005
Campo, E.; Ferreira, V.; Escudero, A.; Cacho, J., Prediction of the wine sensory properties related to grape variety from dynamic-headspace gas chromatography-olfactometry data, J. Agric. Food Chem., 2005, 53, 14, 5682-5690, https://doi.org/10.1021/jf047870a . [all data]

Buettner and Schieberle, 1999
Buettner, A.; Schieberle, P., Characterization of the most odor-active volatiles in fresh, hand squeezed juice of grapefruit (Citrus paradise Macfayden), J. Agric. Food Chem., 1999, 47, 12, 5189-5193, https://doi.org/10.1021/jf990071l . [all data]

Gurbuz O., Rouseff J.M., et al., 2006
Gurbuz O.; Rouseff J.M.; Rouseff R.L., Comparison of aroma volatiles in commercial Merlot and Cabernet Sauvignon wines using gas chromatography - Olfactometry and gas chromatography - Mass spectrometry, J. Agric. Food Chem., 2006, 54, 11, 3990-3996, https://doi.org/10.1021/jf053278p . [all data]

Petka, Ferreira, et al., 2006
Petka, J.; Ferreira, V.; González-Viñas, M.A.; Cacho, J., Sensory and Chemical Characterization of the Aroma of a White Wine Made with Devín Grapes, J. Agric. Food Chem., 2006, 54, 3, 909-915, https://doi.org/10.1021/jf0518397 . [all data]

Lin, Rouseff, et al., 2002
Lin, J.; Rouseff, R.L.; Barros, S.; Naim, M., Aroma composition changes in early season grapefruit juice produced from thermal concentration, J. Agric. Food Chem., 2002, 50, 4, 813-819, https://doi.org/10.1021/jf011154g . [all data]

Rouseff, Jella, et al., 2001
Rouseff, R.; Jella, P.; Bazemore, R.; Yang, J.-J., Aroma active internal standards for gas chromatography-olfactometry of grapefruit juices, Am. Chem. Soc. Symp. Ser., 2001, 782, 73-87. [all data]

Kotseridis and Baumes, 2000
Kotseridis, Y.; Baumes, R., Identification of impact odorants in Bordeaux red grape juice, in the commercial yeast used for its fermentation, and in the produced wine, J. Agric. Food Chem., 2000, 48, 2, 400-406, https://doi.org/10.1021/jf990565i . [all data]

Lopez, Ferreira, et al., 1999
Lopez, R.; Ferreira, V.; Hernandez, P.; Cacho, J.F., Identification of impact odorants of young red wines made with Merlot, Cabernet Sauvignon and Grenache grape varieties: a comparative study, J. Sci. Food Agric., 1999, 79, 11, 1461-1467, https://doi.org/10.1002/(SICI)1097-0010(199908)79:11<1461::AID-JSFA388>3.0.CO;2-K . [all data]

Gros, Nizet, et al., 2011
Gros, J.; Nizet, S.; Collin, S., Occurence of odorant polyfunctional thiols in the Super Alpha Tomahawk Hop cultivar. Comparison with the thiol-rich Nelson Sauvin bitter variety, J. Agric. Food Chem., 2011, 59, 16, 8853-8865, https://doi.org/10.1021/jf201294e . [all data]

Kleinhenz, Kuo, et al., 2006
Kleinhenz, J.K.; Kuo, C.J.; Harper., W.J., Evaluation of polyfunctional thiol compounds in aged Cheddar cheese: identification, Milchwissenschaft, 2006, 61, 3, 300-304. [all data]

Vermeulen, Lejeune, et al., 2006
Vermeulen, C.; Lejeune, I.; Tran, T.T.H.; Collin, S., Occurrence of polyfunctional thiols in fresh lager beers, J. Agric. Food Chem., 2006, 54, 14, 5061-5068, https://doi.org/10.1021/jf060669a . [all data]

Vermeulen, Guyot-Declerck, et al., 2003
Vermeulen, C.; Guyot-Declerck, C.; Collin, S., Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues, J. Agric. Food Chem., 2003, 51, 12, 3623-3628, https://doi.org/10.1021/jf0212340 . [all data]

Vermeulen and Collin, 2002
Vermeulen, C.; Collin, S., Synthesis and sensorial properties of mercaptoaldehydes, J. Agric. Food Chem., 2002, 50, 20, 5654-5659, https://doi.org/10.1021/jf020468g . [all data]

Aznar, López, et al., 2001
Aznar, M.; López, R.; Cacho, J.F.; Ferreira, V., Identification and quantification of impact odorants of aged red wines from Rioja. GC-olfactometry, quantitative GC-MS, and odor evaluation of HPLC fractions, J. Agric. Food Chem., 2001, 49, 6, 2924-2929, https://doi.org/10.1021/jf001372u . [all data]

Vermeulen, Pellaud, et al., 2001
Vermeulen, C.; Pellaud, J.; Gijs, L.; Collin, S., Combinatorial synthesis and sensorial properties of polyfunctional thiols, J. Agric. Food Chem., 2001, 49, 11, 5445-5449, https://doi.org/10.1021/jf010816z . [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]

Miyazawa, Tomita, et al., 2009
Miyazawa, N.; Tomita, N.; Kurobayashi, Y.; Nakanishi, A.; Ohkubo, Y.; Maeda, T.; Fujita, A., Novel character impact compounds in Yuzu (Citrus junos Sieb. ex Tanaka) Peel oil, J. Agric. Food Chem., 2009, 57, 5, 1990-1996, https://doi.org/10.1021/jf803257x . [all data]

Kishimoto, Wanikawa, et al., 2006
Kishimoto, T.; Wanikawa, A.; Kono, K.; Shibata, K., Comparison of the Odor-Active Compounds in Unhopped Beer and Beers Hopped with Different Hop Varieties, J. Agric. Food Chem., 2006, 54, 23, 8855-8861, https://doi.org/10.1021/jf061342c . [all data]

Kumazawa, Kubota, et al., 2005
Kumazawa, K.; Kubota, K.; Masuda, H., Influence of Manufacturing Conditions and Crop Season on the Formation of 4-Mercapto-4-methyl-2-pentanone in Japanese Green Tea (Sen-cha), J. Agric. Food Chem., 2005, 53, 13, 5390-5396, https://doi.org/10.1021/jf050392z . [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]

López, Ortín, et al., 2003
López, R.; Ortín, N.; Pérez-Trujillo, J.P.; Cacho, J.; Ferreira, V., Impact odorants of different young white wines from the Canary islands, J. Agric. Food Chem., 2003, 51, 11, 3419-3425, https://doi.org/10.1021/jf026045w . [all data]

Kumazawa and Masuda, 2002
Kumazawa, K.; Masuda, H., Identification of potent odorants in different green tea varieties using flavor dilution technique, J. Agric. Food Chem., 2002, 50, 20, 5660-5663, https://doi.org/10.1021/jf020498j . [all data]

Ferreira, Aznar, et al., 2001
Ferreira, V.; Aznar, M.; López, R.; Cacho, J., Quantitative gas chromatography-olfactometry carried out at different dilutions of an extract. Differences in the odor profiles of four high-quality spanish aged red wines, J. Agric. Food Chem., 2001, 49, 10, 4818-4824, https://doi.org/10.1021/jf010283u . [all data]

Kumazawa and Masuda, 1999
Kumazawa, K.; Masuda, H., Identification of potent odorants in Japanese green tea (Sen-cha), J. Agric. Food Chem., 1999, 47, 12, 5169-5172, https://doi.org/10.1021/jf9906782 . [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]

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]


Notes

Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References