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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
301 July 2001 MS-QuadM[2]Standard
628 August 2012  MassBank GC 2010 Tsujimoto 
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
chromatogram6060if_37
citation 
authorsBoelling C, Liebig F, Erban A, Kopka 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 date19 July 2007
metabolite roleMETB
retention time (sec)1,073.09
retention index (VAR5 method, n-alkanes C10–C36)1.851,84 (observed)
base peak (m/z)73
maximal intensity568.854
mass-intensity-peaks cardinality768 intensities
minimal m/z45
maximal m/z998
download JCAMP DXSpectrumJcampDx.ashx?id=2e5f0f92-14fa-49d0-96fb-c78a70c066ea
download MSPSpectrumMsp.ashx?id=2e5f0f92-14fa-49d0-96fb-c78a70c066ea

GC-Method

nameVAR5
citationKopka J, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
attributetextdetails
deconvolutionChromaTOFOFFSET: "just above noise"; SMOOTHING: 20; PEAK WIDTH: 6; S/N: 2
derivatizationMEOX; TMSMETHOXYAMINATION: 90min at 30°C; TRIMETHYLSILYLATION: 30min at 37°C
detectorMS-TOFm/z = 70-600; scans:20/s; Pegasus III TOF mass spectrometer
extractionwater:chloroform (2:1; v/v) 15min at 70°C
gas chromatographAgilent GC 6890 
ion sourceEI70eV
mass spectrometry instrumentPegasus III TOF mass spectrometer 
metabolic inactivationshock-frozen in liquid nitrogen 
RIALKANEC10, C12, C15, C18, C19, C22, C28, C32, C36
separationGCCOLUMN:5%phenyl-95%dimethylpolysiloxane, 30+10m, ID:0.25mm, DF:0.25µm, 5PDM VF-5ms (Varian, Darmstadt, Germany); PROGRAM:iso1min 70°C, ramp 9°C/min, iso 5min 350°C; FLOW:Helium, 0.6mL/min; INJECTION:1µL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C
protocolpropertyvalue
extractionwater chloroform(2:1; v/v) 15min at 70°C
derivatizationderivatisationMETHOXYAMINATION, 90min at 30°C
derivatizationderivatisationTRIMETHYLSILYLATION, 30min at 37°C
separationIon source temperature250°C
separationColumn length30+10m (analytical column + guard column)
separationColumn inner diameter0.25mm
separationTemperature programisotherm 1min 70°C, ramp 9°C/min, isotherm 5min 350°C
ion sourceelectron ionization70eV
detectorLECO instrument modelPegasus III TOF mass spectrometer
detectorhighest observed m/zm/z = 600
detectorlowest observed m/zm/z = 70
detectorsampling frequency20 scans/s
detectormass analyzer typeMS-TOF
deconvolutionmoving average smoothing20
deconvolutionsoftwareChromaTOF
deconvolutionsignal-to-noise ratio2
RIRetention indexdecane
RIRetention indexdodecane
RIRetention indexpentadecane
RIRetention indexoctadecane
RIRetention indexnonadecane
RIRetention indexdocosane
RIRetention indexoctacosane
RIRetention indexdotriacontane
RIRetention indexhexatriacontane
ChromatographyChromatographyAgilent GC 6890

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