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Quinic acid (5TMS)

 

Replica Mass Spectra of Quinic acid (5TMS)

replicalib entry datedetectionmethodspecies
101 May 2001 MS-TOFM[EIGTMS]Standard Addition
2128 August 2012  MassBank GC 2010 Tsujimoto 
326 November 2004  M[FAME4090]Standard
2030 March 2011  Fiehn_GC_2010 
2205 June 2013  MRI_2013 
1817 March 2010 MS-TOFVAR5Brassica oleracea
501 August 2002 MS-QuadM[2]Lotus japonicus (Regel) K. Larsen
601 September 2001 MS-QuadM[2]Standard Addition
719 July 2007 MS-TOFVAR5Reference Substance
819 July 2007 MS-TOFVAR5Reference Substance
19 spectrum(a)
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Spectrum Details

analyteQuinic acid (5TMS)
analyte 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
analyte mass553.07
chromatogram4132GX14
citation 
authorsLiebig F, Erban A, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
lib entry date01 February 2005
metabolite roleMETB
retention time (sec)1,166.44
retention index (VAR5 method, n-alkanes C10–C36)1.844,56 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality199 intensities
minimal m/z70
maximal m/z539
download JCAMP DXSpectrumJcampDx.ashx?id=eb3b4c32-b80c-4db6-b384-33ef46b338c3
download MSPSpectrumMsp.ashx?id=eb3b4c32-b80c-4db6-b384-33ef46b338c3

GC-Method

nameM[6]
citationErban A, Schauer N, Fernie AR, Kopka J (2006) In: Weckwerth W (ed): Methods in Molecular Biology Vol., Humana Press Inc., Totowa, USA
attributetextdetails
deconvolutionChromaTOF V1.00 (Pegasus Driver 1.61), LECO, St. Joseph, MI, USAOFFSET:1_SMOOTHING:3_WIDTH:6_SN:>2
derivatizationMEOX; TMSMethoxyamination:90min40°C; Trimethylsilylation:45min40°C
detectorMS-TOFMZ:70-600; SCANS:20/s; Pegasus III TOF-MS; LECO, St. Joseph, MI, USA
extractionmethanol:water (4:1; v/v); 15min70°C 
ion sourceEI70eV
metabolic inactivationcut; liquid nitrogen; -80°C 
partitioningmethanol fraction of a methanol:water:chloroform (approx. 2:2:1, v/v/v) partitioning 
RIALKANEC12, C15, C18, C19, C22, C28, C32, C36
separationGCCOLUMN:5%diphenyl-95%dimethylpolysiloxane (arylene), 30+10m, ID:0.25mm, DF:0.25microm, Rtx-5SilMS Integra-Guard, #525560 (Restek, Bad Homburg, Germany); PROGRAM:iso1min70°C, ramp9°C/min, iso5min350°C; FLOW:Helium, 0.6ml/min; INJECTION:1microL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C

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