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Sorbitol-6-phosphate (7TMS)

 

Replica Mass Spectra of Sorbitol-6-phosphate (7TMS)

replicalib entry datedetectionmethodspecies
112 May 2005  M[NIST] 
325 January 2005 MS-TOFM[MOR] 
628 August 2012  MassBank GC 2010 Tsujimoto 
519 July 2007 MS-TOFVAR5Reference Substance
4 spectrum(a)
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Spectrum Details

analyteSorbitol-6-phosphate (7TMS)
analyte InChIInChI=1S/C27H71O9PSi7/c1-38(2,3)30-23-25(32-40(7,8)9)27(34-42(13,14)15)26(33-41(10,11)12)24(31-39(4,5)6)22-29-37(28,35-43(16,17)18)36-44(19,20)21/h24-27H,22-23H2,1-21H3/t24-,25+,26-,27-/m1/s1
analyte mass767.42
chromatogram1338AU05
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 November 2001
metabolite roleMETB
retention time (sec)2,079.78
retention index (VAR5 method, n-alkanes C10–C36)2.375,35 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality50 intensities
minimal m/z45
maximal m/z471
download JCAMP DXSpectrumJcampDx.ashx?id=a3b7fa0c-5700-4d75-bee3-5729b73d2864
download MSPSpectrumMsp.ashx?id=a3b7fa0c-5700-4d75-bee3-5729b73d2864

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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