Ficusin

Formula: C₁₁H₆O₃
Molecular weight: 186.1635
IUPAC Standard InChI: InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
IUPAC Standard InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
CAS Registry Number: 66-97-7
Chemical structure:
This structure is also available as a 2d Mol file
Other names: 7H-Furo[3,2-g][1]benzopyran-7-one; Furocoumarin; Furo[4',5':6,7]coumarin; Psoralen; Psoralene; 2-Propenoic acid, 3-(6-hydroxy-5-benzofuranyl)-, δ-lactone; 5-Benzofuranacrylic acid, 6-hydroxy-, δ-lactone; Psorline-P; Furo(2',3',7,6)coumarin; Furo(4',5',6,7)coumarin; Furo[2',3':7,6]coumarin; 6,7-Furanocoumarin; Furo[2'.3':7.6]coumarin; NSC 404562; 7H-Furo[3,2-g]chromen-7-one
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Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

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	1830.	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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-1	1805.	Tang, Zhang, et al., 1990	50. m/0.32 mm/1.05 μm, He, 2. K/min, 230. C @ 40. min; T_start: 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
Capillary	HP-5MS	1847.3	Andriamaharavo, 2014	30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1842.	Orlita, Sidwa-Gorycka, et al., 2008	Argon, 0.9 K/min; T_start: 80. C; T_end: 200. C
Capillary	Elite-5MS	1828.	Tava, Pecetti, et al., 2007	30. m/0.32 mm/0.5 μm, He, 40. C @ 5. min, 4. K/min, 280. C @ 10. min

References

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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]

Tang, Zhang, et al., 1990
Tang, J.; Zhang, Y.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Free and glycosidically bound volatile compounds in fresh celery (Apium graveolens L.), J. Agric. Food Chem., 1990, 38, 10, 1937-1940, https://doi.org/10.1021/jf00100a013 . [all data]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Orlita, Sidwa-Gorycka, et al., 2008
Orlita, A.; Sidwa-Gorycka, M.; Kumirska, J.; Malinski, E.; Siedlecka, E.M.; Gajdus, J.; Lojkowska, E.; Stepnowski, P., Identification of Ruta graveolens L. metabolites accumulated in the presence of abiotic elicitors, Biotechnol. Prog., 2008, 24, 1, 128-133, https://doi.org/10.1021/bp070261d . [all data]

Tava, Pecetti, et al., 2007
Tava, A.; Pecetti, L.; Ricci, M.; Pagnotta, M.A.; Russi, L., Volatile compounds from leaves and flowers of Bituminaria bituminosa (L.) Stirt. (Fabaceae) from Italy, Flavour Fragr. J., 2007, 22, 5, 363-370, https://doi.org/10.1002/ffj.1806 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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