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Octadecenoic acid, 9-(E)- (1TMS)


Replica Mass Spectra of Octadecenoic acid, 9-(E)- (1TMS)

replicalib entry datedetectionmethodspecies
125 January 2005 MS-TOFM[MOR] 
201 May 2001 MS-TOFM[EIGTMS]Standard Addition
401 May 2001 MS-TOFM[EIGTMS]Standard Addition
512 May 2005  M[NIST] 
903 November 2010  Schomburg_GC_2010 
619 July 2007 MS-TOFMDN35Reference Substance
719 July 2007 MS-TOFVAR5Reference Substance
801 October 2001 MS-TOFM[EIGTMS]Saccharomyces cerevisiae
1028 August 2012  MassBank GC 2010 Tsujimoto 
9 spectrum(a)
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Spectrum Details

analyteOctadecenoic acid, 9-(E)- (1TMS)
analyte InChIInChI=1S/C21H42O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-24(2,3)4/h12-13H,5-11,14-20H2,1-4H3/b13-12+
analyte mass354.64
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 date07 September 2004
metabolite roleMST
retention time (sec)1,980.72
retention index (VAR5 method, n-alkanes C10–C36)2,223.76 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality250 intensities
minimal m/z40
maximal m/z597
download JCAMP DXSpectrumJcampDx.ashx?id=70c58899-69f5-46b0-bd12-2d347212dbc4
download MSPSpectrumMsp.ashx?id=70c58899-69f5-46b0-bd12-2d347212dbc4


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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