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Octadecadienoic acid, 9,12-(Z,Z)- (1TMS)


Replica Mass Spectra of Octadecadienoic acid, 9,12-(Z,Z)- (1TMS)

replicalib entry datedetectionmethodspecies
1330 March 2011  Fiehn_GC_2010 
201 May 2001 MS-TOFM[EIGTMS]Standard Addition
1428 August 2012  MassBank GC 2010 Kusano 
319 July 2007 MS-TOFVAR5Reference Substance
407 September 2004 MS-QuadM[2] 
501 May 2001 MS-TOFM[EIGTMS]Standard
725 January 2005 MS-TOFM[MOR] 
822 January 2005 MS-QUADM[ROE] 
901 May 2001 MS-TOFM[EIGTMS]Solanum tuberosum
1101 May 2003 MS-QuadM[2]Spathodea campanulata P. Beauv.
10 spectrum(a)
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Spectrum Details

analyteOctadecadienoic acid, 9,12-(Z,Z)- (1TMS)
analyte InChIInChI=1S/C21H40O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-24(2,3)4/h9-10,12-13H,5-8,11,14-20H2,1-4H3/b10-9-,13-12-
analyte mass352.63
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 2001
metabolite roleMETB
retention time (sec)1,947.54
retention index (VAR5 method, n-alkanes C10–C36)2.209,71 (predicted, according to Strehmel, N. et.al)
base peak (m/z)75
maximal intensity999
mass-intensity-peaks cardinality50 intensities
minimal m/z41
maximal m/z338
download JCAMP DXSpectrumJcampDx.ashx?id=daeebb20-8825-495f-a347-ab378499bc43
download MSPSpectrumMsp.ashx?id=daeebb20-8825-495f-a347-ab378499bc43


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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