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Details of Quinic acid (5TMS)

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Role Analyte
nameQuinic acid (5TMS)
MPIMP IDA185001
isotopomerambient
formulaC22H52O6Si5
molecular mass553.073
monoisotopic mass552.26102
InChIInChI=1S/C22H52O6Si5/c1-29(2,3)24-18-16-22(28-33(13,14)15,21(23)27-32(10,11)12)17-19(25-30(4,5)6)20(18)26-31(7,8)9/h18-20H,16-17H2,1-15H3/t18-,19-,20-,22+/m1/s1
InChIKeyDBCLHKSGLLGXOV-VMBXEPDQSA-N
substructure TMS5
substructure TBS0
substructure H3ON0
substructure CH3O0
retention index (VAR5 method, n-alkanes C10–C36)1,842.69
application/atom+xmlhttp://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Analyte(guid%279506c21a-0f1c-4ef9-9cda-2e5c46c1a5dc%27)

Synonyms of Quinic acid (5TMS)

Metabolite mapped to Quinic acid (5TMS)

metabolitestereoisomerisotopomer
Quinic acidD- ambient
1 metabolite(s)

Reference spectra of Quinic acid (5TMS)

replicaentry datedetectionmethodspecies
15/1/2001 12:00:00 AM M[EIGTMS]Standard Addition
218/28/2012 5:51:49 PM MassBank GC 2010 Tsujimoto 
22/1/2005 12:00:00 AM M[6]Reference Substance
311/26/2004 12:00:00 AM M[FAME4090]Standard
203/30/2011 4:52:37 PM Fiehn_GC_2010 
226/5/2013 12:39:00 PM MRI_2013 
183/17/2010 4:47:45 PM VAR5Brassica oleracea
58/1/2002 12:00:00 AM M[2]Lotus japonicus (Regel) K. Larsen
69/1/2001 12:00:00 AM M[2]Standard Addition
77/19/2007 11:16:30 AM VAR5Reference Substance
20 spectrum(a)
    of 2    
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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