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Kestose, 1- (11TMS)

 

Replica Mass Spectra of Kestose, 1- (11TMS)

replicalib entry datedetectionmethodspecies
1522 January 2010 MS-TOFVAR5 
1322 January 2010 MS-TOFVAR5Arabidopsis thaliana
222 January 2005 MS-QUADM[ROE] 
1828 August 2012  MassBank GC 2010 Tsujimoto 
326 November 2004  M[FAME4090]Standard
1422 January 2010 MS-TOFVAR5Arabidopsis thaliana
501 August 2001 MS-QuadM[2]Standard
1722 January 2010 MS-TOFVAR5 
619 July 2007 MS-TOFVAR5Reference Substance
1222 January 2010 MS-TOFVAR5Arabidopsis thaliana
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Spectrum Details

analyteKestose, 1- (11TMS)
analyte InChIInChI=1S/C51H120O16Si11/c1-68(2,3)53-34-39-42(61-72(13,14)15)45(64-75(22,23)24)46(65-76(25,26)27)49(57-39)60-51(48(67-78(31,32)33)44(63-74(19,20)21)41(59-51)36-55-70(7,8)9)37-52-50(38-56-71(10,11)12)47(66-77(28,29)30)43(62-73(16,17)18)40(58-50)35-54-69(4,5)6/h39-49H,34-38H2,1-33H3/t39?,40?,41?,42-,43-,44?,45+,46-,47+,48+,49-,50-,51+/m1/s1
analyte mass1,298.43
chromatogram8324if_33
citation 
authorsHofmann J, 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 date14 December 2009
metabolite role 
retention time (sec)1,819.83
retention index (VAR5 method, n-alkanes C10–C36)3,364.18 (observed)
base peak (m/z)73
maximal intensity1,293,795
mass-intensity-peaks cardinality531 intensities
minimal m/z70
maximal m/z600
download JCAMP DXSpectrumJcampDx.ashx?id=e23ccd61-c9b3-49d1-b669-320de41214e9
download MSPSpectrumMsp.ashx?id=e23ccd61-c9b3-49d1-b669-320de41214e9

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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