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Caffeic acid, cis- (3TMS)


Replica Mass Spectra of Caffeic acid, cis- (3TMS)

replicalib entry datedetectionmethodspecies
111 September 2005  M[FAME4090]Standard
201 September 2001 MS-QuadM[2]Standard Addition
411 September 2005  M[FAME4090]Standard
519 January 2005 MS-QUADM[ROE] 
1117 March 2010 MS-TOFVAR5Solanum tuberosum
1228 August 2012  MassBank GC 2010 Kusano 
626 November 2004  M[FAME4090]Standard
715 March 2005 MS-TOFM[6]Reference Substance
801 May 2001 MS-TOFM[EIGTMS]Standard
9 spectrum(a)
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Spectrum Details

analyteCaffeic acid, cis- (3TMS)
analyte InChIInChI=1S/C18H32O4Si3/c1-23(2,3)20-16-12-10-15(14-17(16)21-24(4,5)6)11-13-18(19)22-25(7,8)9/h10-14H,1-9H3/b13-11-
analyte mass396.7
citationWagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
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 May 2001
metabolite roleMETB
retention time (sec)774.79
retention index (VAR5 method, n-alkanes C10–C36)1,977.6 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality446 intensities
minimal m/z70
maximal m/z591
download JCAMP DXSpectrumJcampDx.ashx?id=279f12c6-61ce-4ca7-8767-e5f1c78cc477
download MSPSpectrumMsp.ashx?id=279f12c6-61ce-4ca7-8767-e5f1c78cc477


citationWagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
deconvolutionAMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USADIRECTION:non scanning; WIDTH: 20; SUBTRACTION: two; RESOLUTION: high; SENSITIVITY: medium; SHAPE: high
derivatizationMEOX; TMSMethoxyamination:60min37°C; Trimethylsilylation:>60min37°C
detectorMS-TOFMZ:70-600; SCANS:6/s; Pegasus II TOF-MS; LECO, St. Joseph, MI, 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:iso2min80°C, ramp15°C/min, iso2min350°C; FLOW:Helium, 1.0ml/min; INJECTION:1microL, splitless, 230°C, 2min110psi; TRANSFER:250°C; IONSOURCE:200°C

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