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Shikimic acid (4TMS)

 

Replica Mass Spectra of Shikimic acid (4TMS)

replicalib entry datedetectionmethodspecies
2128 August 2012  MassBank GC 2010 Kusano 
115 March 2005 MS-TOFM[6]Reference Substance
211 September 2005  M[FAME4090]Standard
301 September 2001 MS-QuadM[2]Standard Addition
526 November 2004  M[FAME4090]Standard
612 June 2003 MS-QuadM[2]Arabidopsis thaliana
719 July 2007 MS-TOFVAR5Reference Substance
825 January 2005 MS-TOFM[MOR] 
2405 June 2013  MRI_2013 
2328 August 2012  MassBank GC 2010 Ara 
23 spectrum(a)
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Spectrum Details

analyteShikimic acid (4TMS)
analyte InChIInChI=1S/C19H42O5Si4/c1-25(2,3)21-16-13-15(19(20)24-28(10,11)12)14-17(22-26(4,5)6)18(16)23-27(7,8)9/h13,16-18H,14H2,1-12H3/t16-,17-,18-/m1/s1
analyte mass462.88
chromatogram1313EC199
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 October 2001
metabolite roleMETB
retention time (sec) 
retention index (VAR5 method, n-alkanes C10–C36)1,793.82 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality166 intensities
minimal m/z70
maximal m/z463
download JCAMP DXSpectrumJcampDx.ashx?id=100ffb9d-4be9-4b08-8316-248dd27a2a87
download MSPSpectrumMsp.ashx?id=100ffb9d-4be9-4b08-8316-248dd27a2a87

GC-Method

nameM[EIGTMS]
citationWagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
attributetextdetails
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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