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Malic acid, 2-methyl- (3TMS)

 

Replica Mass Spectra of Malic acid, 2-methyl- (3TMS)

replicalib entry datedetectionmethodspecies
101 February 2005 MS-TOFM[6]Reference Substance
211 September 2005  M[FAME4090]Standard
301 May 2001 MS-TOFM[EIGTMS]Arabidopsis thaliana
519 January 2005 MS-QUADM[ROE] 
601 August 2002 MS-QuadM[2]Lotus japonicus (Regel) K. Larsen
719 July 2007 MS-TOFMDN35Reference Substance
819 July 2007 MS-TOFMDN35Reference Substance
901 July 2001 MS-QuadM[2]Reference Substance
1001 October 2001 MS-TOFM[EIGTMS]Standard Addition
1930 March 2011  Fiehn_GC_2010 
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Spectrum Details

analyteMalic acid, 2-methyl- (3TMS)
analyte InChIInChI=1S/C14H32O5Si3/c1-14(19-22(8,9)10,13(16)18-21(5,6)7)11-12(15)17-20(2,3)4/h11H2,1-10H3
analyte mass 
chromatogram6046if_40
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)780.64
retention index (VAR5 method, n-alkanes C10–C36)1,465.23 (observed)
base peak (m/z)73
maximal intensity1,963,515
mass-intensity-peaks cardinality511 intensities
minimal m/z45
maximal m/z1,000
download JCAMP DXSpectrumJcampDx.ashx?id=9ba5e57a-0948-4b1b-b0ec-47eb67c98d1a
download MSPSpectrumMsp.ashx?id=9ba5e57a-0948-4b1b-b0ec-47eb67c98d1a

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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