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Raffinose (11TMS)


Replica Mass Spectra of Raffinose (11TMS)

replicalib entry datedetectionmethodspecies
1522 January 2010 MS-TOFVAR5 
101 May 2001 MS-TOFM[EIGTMS]Standard Addition
226 November 2004  M[FAME4090]Standard
301 August 2002 MS-QuadM[2]Lotus japonicus (Regel) K. Larsen
501 August 2001 MS-QuadM[2]Standard
612 June 2003 MS-QuadM[2]Arabidopsis thaliana
722 February 2005 MS-TOFM[STR] 
811 September 2005  M[FAME4090]Standard
911 September 2005  M[FAME4090]Standard
2028 August 2012  MassBank GC 2010 Tsujimoto 
18 spectrum(a)
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Spectrum Details

analyteRaffinose (11TMS)
analyte InChIInChI=1S/C51H120O16Si11/c1-68(2,3)53-35-39-42(61-72(13,14)15)44(63-74(19,20)21)46(65-76(25,26)27)49(56-39)52-34-38-41(60-71(10,11)12)45(64-75(22,23)24)47(66-77(28,29)30)50(57-38)59-51(37-55-70(7,8)9)48(67-78(31,32)33)43(62-73(16,17)18)40(58-51)36-54-69(4,5)6/h38-50H,34-37H2,1-33H3
analyte mass1,298.43
authorsFehrle I, 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 date22 January 2010
metabolite role 
retention time (sec)1,815.16
retention index (VAR5 method, n-alkanes C10–C36)3,351.38 (observed)
base peak (m/z)73
maximal intensity34,037
mass-intensity-peaks cardinality371 intensities
minimal m/z70
maximal m/z595
download JCAMP DXSpectrumJcampDx.ashx?id=b4dc69dc-6b8e-460e-a04f-2ec693988b81
download MSPSpectrumMsp.ashx?id=b4dc69dc-6b8e-460e-a04f-2ec693988b81


citationKopka J, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
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
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
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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