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Raffinose (11TMS)


Replica Mass Spectra of Raffinose (11TMS)

replicalib entry datedetectionmethodspecies
1522 January 2010 MS-TOFVAR5 
101 May 2001 MS-TOFM[EIGTMS]Standard Addition
1722 January 2010 MS-TOFVAR5 
226 November 2004  M[FAME4090]Standard
501 August 2001 MS-QuadM[2]Standard
612 June 2003 MS-QuadM[2]Arabidopsis thaliana
722 February 2005 MS-TOFM[STR] 
811 September 2005  M[FAME4090]Standard
911 September 2005  M[FAME4090]Standard
2028 August 2012  MassBank GC 2010 Tsujimoto 
18 spectrum(a)
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Spectrum Details

analyteRaffinose (11TMS)
analyte InChIInChI=1S/C51H120O16Si11/c1-68(2,3)53-35-39-42(61-72(13,14)15)44(63-74(19,20)21)46(65-76(25,26)27)49(56-39)52-34-38-41(60-71(10,11)12)45(64-75(22,23)24)47(66-77(28,29)30)50(57-38)59-51(37-55-70(7,8)9)48(67-78(31,32)33)43(62-73(16,17)18)40(58-51)36-54-69(4,5)6/h38-50H,34-37H2,1-33H3
analyte mass1,298.43
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 August 2002
metabolite roleMETB
retention time (sec)2,809.44
retention index (VAR5 method, n-alkanes C10–C36)3,371.47 (predicted, according to Strehmel, N. et.al)
base peak (m/z)361
maximal intensity999
mass-intensity-peaks cardinality162 intensities
minimal m/z42
maximal m/z487
download JCAMP DXSpectrumJcampDx.ashx?id=6332f772-d7ba-4901-ad1a-46c2370463f0
download MSPSpectrumMsp.ashx?id=6332f772-d7ba-4901-ad1a-46c2370463f0


citationRoessner U, Wagner C, Kopka J, Trethewey RN, Willmitzer L (2000) Plant J 23, 131-142
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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