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Shikimic acid-3-phosphate (5TMS)

 

Replica Mass Spectra of Shikimic acid-3-phosphate (5TMS)

replicalib entry datedetectionmethodspecies
219 July 2007 MS-TOFVAR5Reference Substance
1 spectrum(a)
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Spectrum Details

analyteShikimic acid-3-phosphate (5TMS)
analyte InChIInChI=1S/C22H51O8PSi5/c1-32(2,3)26-20-17-18(22(23)28-34(7,8)9)16-19(21(20)27-33(4,5)6)25-31(24,29-35(10,11)12)30-36(13,14)15/h16,19-21H,17H2,1-15H3/t19-,20-,21-/m1/s1
analyte mass615.04
chromatogram6069hf_28
citation 
authorsBoelling C, Liebig F, Erban A, 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 date19 July 2007
metabolite role 
retention time (sec)745.79
retention index (VAR5 method, n-alkanes C10–C36) 
base peak (m/z)73
maximal intensity605.252
mass-intensity-peaks cardinality808 intensities
minimal m/z45
maximal m/z1.000
download JCAMP DXSpectrumJcampDx.ashx?id=3395d8a3-2ff0-4663-9a6e-d30d2a311287
download MSPSpectrumMsp.ashx?id=3395d8a3-2ff0-4663-9a6e-d30d2a311287

GC-Method

nameMDN35
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
deconvolutionChromaTOFBASELINE OFFSET: 1; SMOOTHING: 5; PEAK WIDTH: 3s; S/N: 10
derivatizationMEOX; MSTFAMETHOXYAMINATION: 120min at 37°C; TRIMETHYLSILYLATION: 30min at 37°C
detectorMS-TOFm/z = 70-600; scans:20/s;
extractionchloroform:dH2O (2:1; v/v); chloroform (20°C); dH2O (4°C)
ion sourceEI70eV
RIFAME, d6-CholesteroleFAME: C8, C9, C10, C12, C14, C16, C18, C20, C22, C24, C26, C28, C30
separationGCCOLUMN:35%phenyl-65%dimethylpolysiloxane, 30m, ID:0.32mm, DF:0.25µm, MDN-35 (Macherey-Nagel, Düren, Germany); PROGRAM:iso 2min 80°C, ramp 15°C/min, iso 6min 330°C; FLOW:Helium, 2mL/min; INJECTION:1µL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C

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