7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-
- Formula: C12H8O4
- Molecular weight: 216.1895
- IUPAC Standard InChI: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
- IUPAC Standard InChIKey: BGEBZHIAGXMEMV-UHFFFAOYSA-N
- CAS Registry Number: 484-20-8
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Bergapten; 5-Methoxypsoralen; Bergaptan; Bergaptene; Heraclin; Majudin; 6-Hydroxy-4-methoxy-5-benzofuranacrylic acid, γ-lactone; 5-Methoxy-6,7-furanocoumarin; 4-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one; Psoraderm; 4-Methoxy-7H-furo[3,2-g]chromen-7-one; Geralen; 5-MOP; NSC 95437
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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
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Additional Data
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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 | NIST Mass Spectrometry Data Center, 1998. |
| NIST MS number | 290666 |
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
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 2061. | Asuming, Beauchamp, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 10. min, 3. K/min, 250. C @ 5. min |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | RTX-5 | 2080. | Mondello, Zappia, et al., 2000 | 10. m/0.1 mm/0.1 μm, He, 12.3 K/min; Tstart: 50. C; Tend: 350. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 2048. | Rouseff, Smoot, et al., 2002 | Program: not specified |
| Capillary | SE-52 | 2075. | Mondello, Dugo, et al., 1995 | 60. m/0.32 mm/0.40 μm, He; Program: 45 C (6 min) 3 C/min -> 111 0C 2 C/min -> 160 C 3 C/min -> 300 C (15 min) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 2062. | Feger, Brandauer, et al., 2006 | 15. m/0.25 mm/0.5 μm, He, 50. C @ 1. min, 10. K/min, 320. C @ 5. min |
| Capillary | DB-5 | 2062. | Feger, Brandauer, et al., 2006 | 15. m/0.25 mm/0.5 μm, He, 50. C @ 1. min, 10. K/min, 320. C @ 5. min |
| Capillary | DB-5 | 2060.7 | Gawdzik, Mardarowicz, et al., 1996 | 30. m/0.25 mm/0.25 μm, 60. C @ 2. min, 4. K/min, 300. C @ 5. min |
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.
Asuming, Beauchamp, et al., 2005
Asuming, W.A.; Beauchamp, P.S.; Descalzo, J.T.; Dev, B.C.; Dev, V.; Frost, S.; Ma, C.W.,
Essential oil composition of four Lomatium Raf. species and their chemotaxonomy,
Biochem. Syst. Ecol., 2005, 33, 1, 17-26, https://doi.org/10.1016/j.bse.2004.06.005
. [all data]
Mondello, Zappia, et al., 2000
Mondello, L.; Zappia, G.; Dugo, P.; Dugo, G.; Bonaccorsi, I.; Dugo, G.,
Identification of complex samples by Fast-GC/MS using linear retention indices in conjunction with the MS-library, Proceedings, 23rd ISCC; CD-ROM, 2000, retrieved from http://www.richrom.com/assets/CD23PDF. [all data]
Rouseff, Smoot, et al., 2002
Rouseff, R.; Smoot, J.; Valim, F.; Dreher, G.; Mahattanatawee, k.; Bell, W.; Blaze, M.,
Flavor Database, 2002, retrieved from http://www.lal.ufl.edu/rouseff. [all data]
Mondello, Dugo, et al., 1995
Mondello, L.; Dugo, P.; Basile, A.; Dugo, G.,
Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures,
J. Microcolumn Sep., 1995, 7, 6, 581-591, https://doi.org/10.1002/mcs.1220070605
. [all data]
Feger, Brandauer, et al., 2006
Feger, W.; Brandauer, H.; Gabris, P.; Ziegler, H.,
Nonvolatiles of Commercial Lime and Grapefruit Oils Separated by High-Speed Countercurrent Chromatography,
J. Agric. Food Chem., 2006, 54, 6, 2242-2252, https://doi.org/10.1021/jf052267t
. [all data]
Gawdzik, Mardarowicz, et al., 1996
Gawdzik, J.; Mardarowicz, M.; Suprynowicz, Z.; Kawka, S.; Wolski, T.,
Supercritical fluid extraction of essential oils from the fruits of Archangelica off. Hoffm. and their characterization by GC/MS,
J. Hi. Res. Chromatogr., 1996, 19, 4, 237-240, https://doi.org/10.1002/jhrc.1240190416
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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