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Quinic acid, 5-caffeoyl-, trans- (6TMS)

 

Replica Mass Spectra of Quinic acid, 5-caffeoyl-, trans- (6TMS)

replicalib entry datedetectionmethodspecies
119 July 2007 MS-TOFMDN35Reference Substance
219 July 2007 MS-TOFVAR5Reference Substance
817 March 2010 MS-TOFVAR5Brassica oleracea
717 March 2010 MS-TOFVAR5Solanum tuberosum
401 February 2005 MS-TOFM[6]Reference Substance
501 October 2001 MS-TOFM[EIGTMS]Standard
601 May 2001 MS-TOFM[EIGTMS]Standard
7 spectrum(a)
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Spectrum Details

analyteQuinic acid, 5-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
chromatogram1267BK12
citationSchauer N, Steinhauser D, Strelkov S, Schomburg D, Allison G, Moritz T, Lundgren K, Roessner-Tunali U, Forbes MG, Willmitzer L, Fernie AR, Kopka J (2005) FEBS Letters 579, 1332-1337
authorsKopka 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 date01 September 2001
metabolite roleMETB
retention time (sec)2,684.64
retention index (VAR5 method, n-alkanes C10–C36)3,184.44 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality50 intensities
minimal m/z41
maximal m/z448
download JCAMP DXSpectrumJcampDx.ashx?id=2881a859-f88c-4df4-9a07-4381a6fcd73e
download MSPSpectrumMsp.ashx?id=2881a859-f88c-4df4-9a07-4381a6fcd73e

GC-Method

nameM[2]
citationRoessner U, Wagner C, Kopka J, Trethewey RN, Willmitzer L (2000) Plant J 23, 131-142
attributetextdetails
deconvolutionAMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USADIRECTION:Low to High; WIDTH: 20; SUBTRACTION: two; RESOLUTION: low; SENSITIVITY: low; SHAPE: low
derivatizationMEOX; TMSMethoxyamination:60min37°C; Trimethylsilylation:>45min37°C
detectorMS-Quadm/z = 35-600; scans:2/s; MD 800 Thermo-Finnigan, San Jose, CA, USA
extractionmethanol:water (4:1; v/v); 15min70°C 
ion sourceEI70eV
metabolic inactivationcut; liquid nitrogen; -80°C 
partitioningmethanol fraction of a methanol:water:chloroform (approx. 2:2:1, v/v/v) partitioning 
RIALKANEC12, C15, C19, C22, C28, C32, C36
separationGCCOLUMN:5%diphenyl-95%dimethylpolysiloxane (arylene), 30+10m, ID:0.25mm, DF:0.25microm, Rtx-5SilMS Integra-Guard, #NA (Restek, Bad Homburg, Germany); PROGRAM:iso1min70°C, ramp9°C/min, iso5min350°C; FLOW:Helium, 0.6ml/min; INJECTION:1microL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C

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