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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
822 January 2005 MS-QUADM[ROE] 
901 May 2001 MS-TOFM[EIGTMS]Solanum tuberosum
1001 August 2001 MS-QuadM[2]Standard
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
authorsMoritz T, Umea Plant Science Centre, Department of Forest Genetics and Plant Physiology, Swedish University of Agricultural Sciences, SE-901 83 Umea, Sweden
lib entry date25 January 2005
metabolite roleMETB
retention time (sec)377.9
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 cardinality201 intensities
minimal m/z50
maximal m/z353
download JCAMP DXSpectrumJcampDx.ashx?id=a5b2d86c-234e-46d7-888d-9776545b15a7
download MSPSpectrumMsp.ashx?id=a5b2d86c-234e-46d7-888d-9776545b15a7


citationGullberg J, Jonsson P, Nordström A, Sjöström M, Moritz T (2004) Anal Biochem 331, 283-295
deconvolutionChromaTOF V1.00 (Pegasus Driver 1.61), LECO, St. Joseph, MI, USAOFFSET:NA; SMOOTHING:NA; WIDTH:2; SN:>10
derivatizationMEOX; TMSMETHOXYAMINATION: 60min60°C, 960min20°C; SILYLATION:>60min40°C
detectorMS-TOFm/z:50-800; SCANS:30/s; Pegasus III TOF-MS; LECO, St. Joseph, MI, USA
extractionmethanol:chloroform:water (3:1:1; v/v/v) 15min at 60°C 
ion sourceEI70eV
metabolic inactivationcut; liquid nitrogen; -80°C 
RIALKANEC12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25
separationGCCOLUMN:5%diphenyl-95%dimethylpolysiloxane, 10m, ID:0.18mm, DF:0.18µm, DB-5-MS (J&W Scientific, Folsom, CA, USA); PROGRAM: iso 2min at 70°C, ramp 40°C/min, iso 1min at 320°C; FLOW:Helium, 1.0ml/min: INJECTION:1µL, splitless, 270°C; TRANSFER:250°C; IONSOURCE:200°C

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