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Dodecanoic acid (1TMS)

 

Replica Mass Spectra of Dodecanoic acid (1TMS)

replicalib entry datedetectionmethodspecies
126 November 2004  M[FAME4090]Standard
207 September 2004 MS-TOFM[6]Standard Addition
512 May 2005  M[NIST] 
601 May 2003 MS-QuadM[2]Spathodea campanulata P. Beauv.
725 January 2005 MS-TOFM[MOR] 
819 July 2007 MS-TOFVAR5Reference Substance
901 May 2001 MS-TOFM[EIGTMS]Solanum tuberosum
1012 May 2005  M[NIST] 
1430 March 2011  Fiehn_GC_2010 
1528 August 2012  MassBank GC 2010 Tsujimoto 
13 spectrum(a)
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Spectrum Details

analyteDodecanoic acid (1TMS)
analyte InChIInChI=1S/C15H32O2Si/c1-5-6-7-8-9-10-11-12-13-14-15(16)17-18(2,3)4/h5-14H2,1-4H3
analyte mass272.5
chromatogram1135EC25
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 roleCONT-METB
retention time (sec)632.8
retention index (VAR5 method, n-alkanes C10–C36)1,653.95 (predicted, according to Strehmel, N. et.al)
base peak (m/z)117
maximal intensity999
mass-intensity-peaks cardinality453 intensities
minimal m/z71
maximal m/z590
download JCAMP DXSpectrumJcampDx.ashx?id=eb22bb74-29ec-4fbe-b81a-29c0c5b1861d
download MSPSpectrumMsp.ashx?id=eb22bb74-29ec-4fbe-b81a-29c0c5b1861d

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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