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Details of Caffeic acid, cis- (3TMS)

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Role	Analyte
name	Caffeic acid, cis- (3TMS)
MPIMP ID	A199001
isotopomer	ambient
formula	C18H32O4Si3
molecular mass	396.701
monoisotopic mass	396.16084
InChI	InChI=1S/C18H32O4Si3/c1-23(2,3)20-16-12-10-15(14-17(16)21-24(4,5)6)11-13-18(19)22-25(7,8)9/h10-14H,1-9H3/b13-11-
InChIKey	MBIYCWDFSLHMSI-QBFSEMIESA-N
substructure TMS	3
substructure TBS	0
substructure H3ON	0
substructure CH3O	0
retention index (VAR5 method, n-alkanes C10–C36)	1,977.47
application/atom+xml	http://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Analyte(guid%27e41b163a-5274-4b66-a8f6-7332a0b048a3%27)

Synonyms of Caffeic acid, cis- (3TMS)

property	value
publication	Wagner C, Sefkow M, Kopka J (2003) Construction and application of a mass spectral and retention time index database generated from plant GC/EI-TOF-MS metabolite profiles. Phytochemistry 62(6): 887-900 (DOI: 10.1016/S0031-9422(02)00703-3)
1 synonym(s)

Metabolite mapped to Caffeic acid, cis- (3TMS)

metabolite	stereoisomer	isotopomer
Caffeic acid, cis-	Z-	ambient
1 metabolite(s)

Reference spectra of Caffeic acid, cis- (3TMS)

replica	entry date	method	species
1	9/11/2005 12:00:00 AM	M[FAME4090]	Standard
2	9/1/2001 12:00:00 AM	M[2]	Standard Addition
4	9/11/2005 12:00:00 AM	M[FAME4090]	Standard
5	1/19/2005 12:00:00 AM	M[ROE]
11	3/17/2010 9:36:06 AM	VAR5	Solanum tuberosum
12	8/28/2012 5:51:49 PM	MassBank GC 2010 Kusano
6	11/26/2004 12:00:00 AM	M[FAME4090]	Standard
7	3/15/2005 12:00:00 AM	M[6]	Reference Substance
8	5/1/2001 12:00:00 AM	M[EIGTMS]	Standard
9	5/1/2001 12:00:00 AM	M[EIGTMS]	Solanum tuberosum
10 spectrum(a)

compound timestamp information
deposited	at 7/16/2007 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
last changed	at 8/9/2011 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
modified by users	Kopka J., Hummel J.

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