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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
115 March 2005 MS-TOFM[6]Reference Substance
219 July 2007 MS-TOFMDN35Reference Substance
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
chromatogram1219BK05
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 July 2001
metabolite roleMETB
retention time (sec)1,649.88
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 cardinality50 intensities
minimal m/z45
maximal m/z390
download JCAMP DXSpectrumJcampDx.ashx?id=9ae3c6a4-346c-441d-bdbb-68f58a259459
download MSPSpectrumMsp.ashx?id=9ae3c6a4-346c-441d-bdbb-68f58a259459

GC-Method

nameM[2]
citationRoessner U, Wagner C, Kopka J, Trethewey RN, Willmitzer L (2000) Plant J 23, 131-142
attributetextdetails
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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