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Quinic acid, 3-caffeoyl-, trans- (6TMS)

 

Replica Mass Spectra of Quinic acid, 3-caffeoyl-, trans- (6TMS)

replicalib entry datedetectionmethodspecies
101 September 2001 MS-QuadM[2]Standard Addition
219 July 2007 MS-TOFMDN35Reference Substance
315 March 2005 MS-TOFM[6]Reference Substance
411 September 2005  M[FAME4090]Standard
1930 March 2011  Fiehn_GC_2010 
2028 August 2012  MassBank GC 2010 Tsujimoto 
619 July 2007 MS-TOFVAR5Reference Substance
701 May 2001 MS-TOFM[EIGTMS]Standard
815 March 2005 MS-TOFM[6]Reference Substance
919 January 2005 MS-QUADM[ROE] 
14 spectrum(a)
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Spectrum Details

analyteQuinic acid, 3-caffeoyl-, trans- (6TMS)
analyte InChIInChI=1S/C34H66O9Si6/c1-44(2,3)38-27-21-19-26(23-28(27)39-45(4,5)6)20-22-31(35)37-29-24-34(43-49(16,17)18,33(36)42-48(13,14)15)25-30(40-46(7,8)9)32(29)41-47(10,11)12/h19-23,29-30,32H,24-25H2,1-18H3/b22-20+/t29-,30-,32+,34-/m1/s1
analyte mass787.4
chromatogram10006gf_9
citation 
authorsZoehrer H, Strehmel N, 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 date17 March 2010
metabolite role 
retention time (sec)1,743.11
retention index (VAR5 method, n-alkanes C10–C36)3.097,82 (observed)
base peak (m/z)73
maximal intensity568.597
mass-intensity-peaks cardinality431 intensities
minimal m/z70
maximal m/z599
download JCAMP DXSpectrumJcampDx.ashx?id=fea50323-0178-405e-84fe-3674e3a4e508
download MSPSpectrumMsp.ashx?id=fea50323-0178-405e-84fe-3674e3a4e508

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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