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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 
201 February 2005 MS-TOFM[6]Reference Substance
326 November 2004  M[FAME4090]Standard
2030 March 2011  Fiehn_GC_2010 
2205 June 2013  MRI_2013 
1817 March 2010 MS-TOFVAR5Brassica oleracea
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
citationSchauer N, Steinhauser D, Strelkov S, Schomburg D, Allison G, Moritz T, Lundgren K, Roessner-Tunali U, Forbes MG, Willmitzer L, Fernie AR, Kopka J (2005) FEBS Letters 579, 1332-1337
authorsKopka J, 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 August 2002
metabolite roleMETB
retention time (sec)1,623.96
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 cardinality113 intensities
minimal m/z48
maximal m/z538
download JCAMP DXSpectrumJcampDx.ashx?id=e9071564-6984-4e9b-aa7b-69307faec75b
download MSPSpectrumMsp.ashx?id=e9071564-6984-4e9b-aa7b-69307faec75b


citationRoessner U, Wagner C, Kopka J, Trethewey RN, Willmitzer L (2000) Plant J 23, 131-142
deconvolutionAMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USADIRECTION:Low to High; WIDTH: 20; SUBTRACTION: two; RESOLUTION: low; SENSITIVITY: low; SHAPE: low
derivatizationMEOX; TMSMethoxyamination:60min37°C; Trimethylsilylation:>45min37°C
detectorMS-Quadm/z = 35-600; scans:2/s; MD 800 Thermo-Finnigan, San Jose, CA, 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, C19, C22, C28, C32, C36
separationGCCOLUMN:5%diphenyl-95%dimethylpolysiloxane (arylene), 30+10m, ID:0.25mm, DF:0.25microm, Rtx-5SilMS Integra-Guard, #NA (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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