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Details of Quinic acid, 3-caffeoyl-, trans- (6TMS)

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Role Analyte
nameQuinic acid, 3-caffeoyl-, trans- (6TMS)
MPIMP IDA311001
isotopomerambient
formulaC34H66O9Si6
molecular mass787.396
monoisotopic mass786.33225
InChIInChI=1S/C34H66O9Si6/c1-44(2,3)38-27-21-19-26(23-28(27)39-45(4,5)6)20-22-31(35)37-29-24-34(43-49(16,17)18,33(36)42-48(13,14)15)25-30(40-46(7,8)9)32(29)41-47(10,11)12/h19-23,29-30,32H,24-25H2,1-18H3/b22-20+/t29-,30-,32+,34-/m1/s1
InChIKeyZUMPKHAQJVFOSF-MUYMSCBGSA-N
substructure TMS6
substructure TBS0
substructure H3ON0
substructure CH3O0
retention index (VAR5 method, n-alkanes C10–C36)3,099.59
application/atom+xmlhttp://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Analyte(guid%27a7805fdf-1028-4275-a8f1-3620610199f6%27)

Synonyms of Quinic acid, 3-caffeoyl-, trans- (6TMS)

Metabolite mapped to Quinic acid, 3-caffeoyl-, trans- (6TMS)

Reference spectra of Quinic acid, 3-caffeoyl-, trans- (6TMS)

replicaentry datedetectionmethodspecies
19/1/2001 12:00:00 AM M[2]Standard Addition
27/19/2007 11:16:30 AM MDN35Reference Substance
33/15/2005 12:00:00 AM M[6]Reference Substance
49/11/2005 12:00:00 AM M[FAME4090]Standard
183/17/2010 4:47:46 PM VAR5Brassica oleracea
193/30/2011 4:52:37 PM Fiehn_GC_2010 
208/28/2012 5:51:49 PM MassBank GC 2010 Tsujimoto 
67/19/2007 11:16:30 AM VAR5Reference Substance
75/1/2001 12:00:00 AM M[EIGTMS]Standard
83/15/2005 12:00:00 AM M[6]Reference Substance
15 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.
service last updated 17/02/2017 © 2008-2014 Golm Metabolome Database - All rights reserved
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