Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

3-(Methylthio)propanoic acid ethyl ester


Mass spectrum (electron ionization)

Go To: Top, Gas Chromatography, 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

Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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 J. MADSEN,DEP. ORG. CHEM.,TECH. UNIV. DENMARK,LYNGBY,DENMARK
NIST MS number 99444

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, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-11072.Takeoka, Buttery, et al., 199260. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 210. C
CapillaryDB-11069.Takeoka, Buttery, et al., 199260. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 210. C
CapillaryDB-11072.Takeoka, Buttery, et al., 199260. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 210. C
CapillaryDB-11071.Takeoka, Buttery, et al., 199260. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 210. C

Kovats' RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryBP-201580.Wyllie and Leach, 199070. C @ 2. min, 4. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tend: 200. C

Kovats' RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1560.Rezende and Fraga, 200330. m/0.25 mm/0.25 «mu»m, He; Program: 40C(5min) => 5C/min => 150C => 8C/min => 240C(25min)

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-51098.Fang and Qian, 200530. m/0.32 mm/1. «mu»m, N2, 40. C @ 2. min, 4. K/min, 230. C @ 10. min

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-51098.Beaulieu and Grimm, 200130. m/0.25 mm/0.25 «mu»m, He; Program: 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min)

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax Etr1571.Aubert C. and Pitrat M., 200630. m/0.25 mm/0.25 «mu»m, He, 40. C @ 3. min, 5. K/min, 250. C @ 15. min
CapillaryStabilwax1580.Fang and Qian, 200530. m/0.32 mm/1. «mu»m, N2, 40. C @ 2. min, 4. K/min, 230. C @ 10. min
CapillaryDB-Wax1569.Aubert and Bourger, 200430. m/0.25 mm/0.25 «mu»m, H2, 40. C @ 3. min, 3. K/min, 250. C @ 20. min
CapillaryZB-Wax1562.Ledauphin, Saint-Clair, et al., 200430. m/0.25 mm/0.15 «mu»m, He, 35. C @ 10. min, 1.8 K/min, 220. C @ 10. min
CapillaryDB-Wax1570.Hayata, Sakamoto, et al., 2003He, 40. C @ 10. min, 3. K/min, 220. C @ 30. min; Column length: 60. m; Column diameter: 0.25 mm
CapillarySupelcowax-101569.Chung, 200060. m/0.25 mm/0.25 «mu»m, He, 2. K/min, 195. C @ 90. min; Tstart: 35. C
CapillaryDB-Wax1558.Umano, Hagi, et al., 1992He, 40. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
CapillarySOLGel-Wax1561.Aubert, Baumann, et al., 200530. m/0.25 mm/0.25 «mu»m, He; Program: 35C(5min) => 3C/min => 150C => 5C/min => 250C (10min)

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-51080.Xu, Fan, et al., 200730. m/0.32 mm/0.25 «mu»m, He, 40. C @ 2. min, 4. K/min, 250. C @ 5. min
CapillarySPB-51105.Ledauphin, Guichard, et al., 200330. m/0.32 mm/0.25 «mu»m, He, 40. C @ 1. min, 5. K/min, 220. C @ 20. min
CapillaryDB-11070.Peppard, 199230. m/0.25 mm/1.0 «mu»m, He, 3. K/min, 250. C @ 30. min; Tstart: 40. C
CapillaryDB-11070.Peppard, 199230. m/0.25 mm/1.0 «mu»m, He, 3. K/min, 250. C @ 30. min; Tstart: 40. C
CapillaryDB-11072.Takeoka and Butter, 1989He, 30. C @ 4. min, 2. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tend: 210. C
CapillaryDB-11075.Takeoka and Butter, 1989He, 30. C @ 4. min, 2. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tend: 210. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane with 5 % Ph groups1098.Robinson, Adams, et al., 2012Program: not specified
CapillaryPolydimethyl siloxane with 5 % Ph groups1105.Robinson, Adams, et al., 2012Program: not specified
CapillaryDB-51098.Beaulieu and Lancaster, 200730. m/0.25 mm/0.25 «mu»m; Program: 50C(1min) => 5C/min => 100C => 10C/min => 250C (9min)
CapillaryHP-51094.Jordán, Goodner, et al., 200230. m/0.25 mm/0.25 «mu»m; Program: not specified
CapillaryHP-51102.Jordán, Goodner, et al., 200230. m/0.25 mm/0.25 «mu»m; Program: not specified
CapillaryHP-51078.Jordán, Shaw, et al., 200130. m/0.25 mm/0.25 «mu»m; Program: 40C (6min) => 2.5C/min => 150C => 90C/min => 250C
CapillaryHP-11078.Teai, Claude-Lafontaine, et al., 200150. m/0.32 mm/0.52 «mu»m, N2; Program: 40C => 2C/min => 130C => 4C/min => 250C

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1562.Xu, Fan, et al., 200730. m/0.25 mm/0.25 «mu»m, He, 40. C @ 2. min, 4. K/min, 230. C @ 5. min
CapillaryDB-Wax1577.Alves and Franco, 200330. m/0.25 mm/0.5 «mu»m, H2, 50. C @ 10. min, 3. K/min, 200. C @ 10. min
CapillaryDB-Wax1570.Hayata, Sakamoto, et al., 200260. m/0.25 mm/0.25 «mu»m, He, 40. C @ 10. min, 3. K/min, 220. C @ 10. min
CapillaryDB-Wax1557.Parada and Duque, 199830. m/0.25 mm/0.25 «mu»m, He, 50. C @ 3. min, 4. K/min, 240. C @ 10. min
CapillaryDB-Wax1558.Parada and Duque, 199830. m/0.25 mm/0.25 «mu»m, He, 50. C @ 3. min, 4. K/min, 240. C @ 10. min
CapillaryDB-Wax1560.Werkhoff, Güntert, et al., 199860. m/0.32 mm/0.25 «mu»m, H2, 3. K/min; Tstart: 60. C; Tend: 220. C
CapillaryDB-Wax1550.Takeoka and Butter, 198960. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 180. C
CapillaryDB-Wax1551.Takeoka and Butter, 198960. m/0.32 mm/0.25 «mu»m, He, 30. C @ 4. min, 2. K/min; Tend: 180. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryEC-10001565.Delabre and Bendall, 9999Program: not specified
CapillaryDB-Wax1560.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryCarbowax 20M1581.Teai, Claude-Lafontaine, et al., 200150. m/0.2 mm/0.2 «mu»m, N2; Program: 60C => 2C/min => 150C => 4C/min => 220C

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.

Takeoka, Buttery, et al., 1992
Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 1992, 40, 10, 1925-1929, https://doi.org/10.1021/jf00022a040 . [all data]

Wyllie and Leach, 1990
Wyllie, S.G.; Leach, D.N., Aroma volatiles of Cucumis melo cv. golden crispy, J. Agric. Food Chem., 1990, 38, 11, 2042-2044, https://doi.org/10.1021/jf00101a008 . [all data]

Rezende and Fraga, 2003
Rezende, C.M.; Fraga, S.R.G., Chemical and aroma determination of the pulp and seeds of murici (Byrsonima crassifolia L.), J. Braz. Chem. Soc., 2003, 14, 3, 425-428, https://doi.org/10.1590/S0103-50532003000300014 . [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]

Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768 . [all data]

Aubert C. and Pitrat M., 2006
Aubert C.; Pitrat M., Volatile compounds in the skin and pulp of Queen Anne's pocket melon, J. Agric. Food Chem., 2006, 54, 21, 8177-8182, https://doi.org/10.1021/jf061415s . [all data]

Aubert and Bourger, 2004
Aubert, C.; Bourger, N., Investigation of volatiles in charentais cantaloupe melons (Cucumis melo Var. cantalupensis). Characterization of aroma constituents in some cultivars, J. Agric. Food Chem., 2004, 52, 14, 4522-4528, https://doi.org/10.1021/jf049777s . [all data]

Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 2004, 52, 16, 5124-5134, https://doi.org/10.1021/jf040052y . [all data]

Hayata, Sakamoto, et al., 2003
Hayata, Y.; Sakamoto, T.; Maneerat, C.; Li, X.; Kozuka, H.; Sakamoto, K., Evaluation of aroma compounds contributing to muskmelon flavor in Porapak Q extracts by aroma extract dilution analysis, J. Agric. Food Chem., 2003, 51, 11, 3415-3418, https://doi.org/10.1021/jf0209950 . [all data]

Chung, 2000
Chung, H.Y., Volatile flavor components in red fermented soybean (Glycine max) curds, J. Agric. Food Chem., 2000, 48, 5, 1803-1809, https://doi.org/10.1021/jf991272s . [all data]

Umano, Hagi, et al., 1992
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.), J. Agric. Food Chem., 1992, 40, 4, 599-603, https://doi.org/10.1021/jf00016a014 . [all data]

Aubert, Baumann, et al., 2005
Aubert, C.; Baumann, S.; Arguel, H., Optimization of the Analysis of Flavor Volatile Compounds by Liquid-Liquid Microextraction (LLME). Application to the Aroma Analysis of Melons, Peaches, Grapes, Strawberries, and Tomatoes, J. Agric. Food Chem., 2005, 53, 23, 8881-8895, https://doi.org/10.1021/jf0510541 . [all data]

Xu, Fan, et al., 2007
Xu, Y.; Fan, W.; Qian, M.C., Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction, J. Agric. Food Chem., 2007, 55, 8, 3051-3057, https://doi.org/10.1021/jf0631732 . [all data]

Ledauphin, Guichard, et al., 2003
Ledauphin, J.; Guichard, H.; Saint-Clair, J.-F.; Picoche, B.; Barillier, D., Chemical and sensorial aroma characterization of freshly distilled calvados. 2. Identification of volatile compounds and key odorants, J. Agric. Food Chem., 2003, 51, 2, 433-442, https://doi.org/10.1021/jf020373e . [all data]

Peppard, 1992
Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 1992, 40, 2, 257-262, https://doi.org/10.1021/jf00014a018 . [all data]

Takeoka and Butter, 1989
Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.) in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s)., American Chemical Society, Washington, DC, 1989, 223-237. [all data]

Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D., Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data), Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023 . [all data]

Beaulieu and Lancaster, 2007
Beaulieu, J.C.; Lancaster, V.A., Correlating Volatile Compounds, Sensory Attributes, and Quality Parameters in Stored Fresh-Cut Cantaloupe, J. Agric. Food Chem., 2007, 55, 23, 9503-9513, https://doi.org/10.1021/jf070282n . [all data]

Jordán, Goodner, et al., 2002
Jordán, M.J.; Goodner, K.L.; Shaw, P.E., Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O, J. Agric. Food Chem., 2002, 50, 6, 1523-1528, https://doi.org/10.1021/jf011077p . [all data]

Jordán, Shaw, et al., 2001
Jordán, M.J.; Shaw, P.E.; Goodner, K.L., Volatile components in aqueous essence and fresh fruit of Cucumis melo cv. Athena (muskmelon) by GC-MS and GC-O, J. Agric. Food Chem., 2001, 49, 12, 5929-5933, https://doi.org/10.1021/jf010954o . [all data]

Teai, Claude-Lafontaine, et al., 2001
Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F., Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia, J. Essent. Oil Res., 2001, 13, 5, 314-318, https://doi.org/10.1080/10412905.2001.9712222 . [all data]

Alves and Franco, 2003
Alves, G.L.; Franco, M.R.B., Headspace gas chromatography-mass spectrometry of volatile compounds in murici (Byrsonima crassifolia L. Rich), J. Chromatogr. A, 2003, 985, 1-2, 297-301, https://doi.org/10.1016/S0021-9673(02)01398-5 . [all data]

Hayata, Sakamoto, et al., 2002
Hayata, Y.; Sakamoto, T.; Kozuka, H.; Sakamoto, K.; Osajima, Y., Analysis of aromatic volatile compounds in 'Miyabi' melon (Cucumis melo L.) using the Porapak Q column, J. Jpn. Soc. Hortic. Sci., 2002, 71, 4, 517-525, https://doi.org/10.2503/jjshs.71.517 . [all data]

Parada and Duque, 1998
Parada, F.; Duque, C., Studies on the aroma of piñuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 1998, 21, 10, 577-581, https://doi.org/10.1002/(SICI)1521-4168(19981001)21:10<577::AID-JHRC577>3.0.CO;2-V . [all data]

Werkhoff, Güntert, et al., 1998
Werkhoff, P.; Güntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 1998, 46, 3, 1076-1093, https://doi.org/10.1021/jf970655s . [all data]

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]


Notes

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