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Pinitol, D- (5TMS)

 

Replica Mass Spectra of Pinitol, D- (5TMS)

replicalib entry datedetectionmethodspecies
101 February 2005 MS-TOFM[6]Reference Substance
301 August 2002 MS-QuadM[2]Lotus japonicus (Regel) K. Larsen
805 June 2013  MRI_2013 
522 January 2005 MS-QUADM[ROE] 
612 October 2005 MS-TRAPM[BAR] 
701 May 2001 MS-TOFM[EIGTMS]Arabidopsis thaliana
6 spectrum(a)
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Spectrum Details

analytePinitol, D- (5TMS)
analyte InChIInChI=1S/C22H54O6Si5/c1-23-17-18(24-29(2,3)4)20(26-31(8,9)10)22(28-33(14,15)16)21(27-32(11,12)13)19(17)25-30(5,6)7/h17-22H,1-16H3/t17?,18-,19+,20-,21-,22?/m1/s1
analyte mass555.09
chromatogram3196BU07
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 date08 December 2003
metabolite roleMETB
retention time (sec)1,634.28
retention index (VAR5 method, n-alkanes C10–C36)1,817.76 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality151 intensities
minimal m/z41
maximal m/z507
download JCAMP DXSpectrumJcampDx.ashx?id=80388e3b-203d-4fa7-91f5-1476b7511109
download MSPSpectrumMsp.ashx?id=80388e3b-203d-4fa7-91f5-1476b7511109

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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