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Gluconic acid, 2-oxo- (1MEOX) (5TMS) BP


Replica Mass Spectra of Gluconic acid, 2-oxo- (1MEOX) (5TMS) BP

replicalib entry datedetectionmethodspecies
219 July 2007 MS-TOFMDN35Reference Substance
301 July 2001 MS-QuadM[2]Standard
628 August 2012  MassBank GC 2010 Tsujimoto 
419 July 2007 MS-TOFVAR5Reference Substance
501 November 2001 MS-TOFM[EIGTMS]Standard
5 spectrum(a)
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Spectrum Details

analyteGluconic acid, 2-oxo- (1MEOX) (5TMS) BP
analyte InChIInChI=1S/C22H53NO7Si5/c1-25-23-19(22(24)30-35(14,15)16)21(29-34(11,12)13)20(28-33(8,9)10)18(27-32(5,6)7)17-26-31(2,3)4/h18,20-21H,17H2,1-16H3/b23-19+/t18-,20-,21-/m1/s1
analyte mass584.09
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 date15 March 2005
metabolite roleMETB
retention time (sec)1,173.99
retention index (VAR5 method, n-alkanes C10–C36)1,854.46 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality167 intensities
minimal m/z70
maximal m/z569
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download MSPSpectrumMsp.ashx?id=ff0f9746-57bc-44a2-aab5-309f0feb8002


citationErban A, Schauer N, Fernie AR, Kopka J (2006) In: Weckwerth W (ed): Methods in Molecular Biology Vol., Humana Press Inc., Totowa, USA
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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