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Maltitol (9TMS)

 

Replica Mass Spectra of Maltitol (9TMS)

replicalib entry datedetectionmethodspecies
111 September 2005  M[FAME4090]Standard
201 July 2001 MS-QuadM[2]Standard
311 September 2005  M[FAME4090]Standard
930 March 2011  Fiehn_GC_2010 
401 October 2001 MS-TOFM[EIGTMS]Standard
525 January 2005 MS-TOFM[MOR] 
626 November 2004  M[FAME4090]Standard
701 February 2005 MS-TOFM[6]Reference Substance
1005 June 2013  MRI_2013 
9 spectrum(a)
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Spectrum Details

analyteMaltitol (9TMS)
analyte InChIInChI=1S/C39H96O11Si9/c1-51(2,3)40-28-31-35(47-56(16,17)18)37(49-58(22,23)24)38(50-59(25,26)27)39(43-31)44-34(32(45-54(10,11)12)29-41-52(4,5)6)36(48-57(19,20)21)33(46-55(13,14)15)30-42-53(7,8)9/h31-39H,28-30H2,1-27H3/t31-,32-,33+,34-,35-,36-,37+,38-,39-/m1/s1
analyte mass993.94
chromatogram6051if_55
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)1,617.19
retention index (VAR5 method, n-alkanes C10–C36)2.811,28 (observed)
base peak (m/z)73
maximal intensity832.940
mass-intensity-peaks cardinality569 intensities
minimal m/z45
maximal m/z998
download JCAMP DXSpectrumJcampDx.ashx?id=4c7ded8a-3a21-4f20-ac88-f99f1de20cb1
download MSPSpectrumMsp.ashx?id=4c7ded8a-3a21-4f20-ac88-f99f1de20cb1

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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