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Gluconic acid (6TMS)


Replica Mass Spectra of Gluconic acid (6TMS)

replicalib entry datedetectionmethodspecies
112 May 2005  M[NIST] 
2230 March 2011  Fiehn_GC_2010 
212 May 2005  M[NIST] 
325 January 2005 MS-TOFM[MOR] 
412 October 2005 MS-TRAPM[BAR] 
2328 August 2012  MassBank GC 2010 Tsujimoto 
2428 August 2012  MassBank GC 2010 Tsujimoto 
611 September 2005  M[FAME4090]Standard
712 May 2005  M[NIST] 
801 October 2001 MS-TOFM[EIGTMS]Standard
22 spectrum(a)
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Spectrum Details

analyteGluconic acid (6TMS)
analyte InChIInChI=1S/C24H60O7Si6/c1-32(2,3)26-19-20(27-33(4,5)6)21(28-34(7,8)9)22(29-35(10,11)12)23(30-36(13,14)15)24(25)31-37(16,17)18/h20-23H,19H2,1-18H3/t20-,21-,22+,23-/m1/s1
analyte mass629.24
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 October 2001
metabolite roleMETB
retention time (sec)1,752.84
retention index (VAR5 method, n-alkanes C10–C36)1.990,44 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality50 intensities
minimal m/z73
maximal m/z436
download JCAMP DXSpectrumJcampDx.ashx?id=64119991-26d3-4309-b4f0-35592c52a9e9
download MSPSpectrumMsp.ashx?id=64119991-26d3-4309-b4f0-35592c52a9e9


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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