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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
1817 March 2010 MS-TOFVAR5Brassica oleracea
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
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
chromatogramNA(_49)
citation 
authorsRoessner-Tunali U, Forbes MG, University of Melbourne, School of Botany, 3010 Victoria, Australia
lib entry date19 January 2005
metabolite roleMETB
retention time (sec) 
retention index (VAR5 method, n-alkanes C10–C36)3.107,77 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality256 intensities
minimal m/z71
maximal m/z471
download JCAMP DXSpectrumJcampDx.ashx?id=4cbe111f-de87-4833-ae58-67706780ca2c
download MSPSpectrumMsp.ashx?id=4cbe111f-de87-4833-ae58-67706780ca2c

GC-Method

nameM[ROE]
citationU. Roessner, J. Patterson, M. Forbes, G. Fincher, P. Langridge, A. Bacic, Plant Physiology 142 (2006) 1087
attributetextdetails
deconvolutionXcalibur program 
derivatizationMEOX; MSTFAMETHOXYAMINATION: 120min at 37°C; SILYLATION: 30min at 37°C
detectorMS-QUADm/z = 70-600; scans:2/s; DSQ quadrupole mass spectrometer
extractionmethanol:chloroform 
ion sourceEI70eV
RIALKANEC12, C15, C19, C22, C28, C32, C36
separationGCCOLUMN:5%diphenyl-95%dimethylpolysiloxane, 30+10m, ID:0.25mm, DF:0.25µm, VF-5MS (Varian, Darmstadt, Germany); PROGRAM:injection at 70°C, ramp 1°C/min to 76°C, ramp 6°C/min to 330°C, iso at 330°C for 10min; FLOW:Helium, 1mL/min; INJECTION:1µL, splitless, 230°C; TRANSFER:280°C; IONSOURCE:250°C

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