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Raffinose (11TMS)

 

Replica Mass Spectra of Raffinose (11TMS)

replicalib entry datedetectionmethodspecies
1522 January 2010 MS-TOFVAR5 
1722 January 2010 MS-TOFVAR5 
226 November 2004  M[FAME4090]Standard
301 August 2002 MS-QuadM[2]Lotus japonicus (Regel) K. Larsen
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
chromatogram1135EC44
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 May 2001
metabolite roleMETB
retention time (sec)1,199.96
retention index (VAR5 method, n-alkanes C10–C36)3.371,47 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality120 intensities
minimal m/z70
maximal m/z453
download JCAMP DXSpectrumJcampDx.ashx?id=08ce06a2-a644-460a-a5e2-1d5db1c12e8e
download MSPSpectrumMsp.ashx?id=08ce06a2-a644-460a-a5e2-1d5db1c12e8e

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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