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Benzoic acid, (1TMS)

 

Replica Mass Spectra of Benzoic acid, (1TMS)

replicalib entry datedetectionmethodspecies
2030 March 2011  Fiehn_GC_2010 
101 May 2001 MS-TOFM[EIGTMS]Saccharomyces cerevisiae
2128 August 2012  MassBank GC 2010 Tsujimoto 
226 November 2004  M[FAME4090]Standard
312 May 2005  M[NIST] 
401 August 2002 MS-QuadM[2]Lotus japonicus (Regel) K. Larsen
511 September 2005  M[FAME4090]Standard
612 May 2005  M[NIST] 
801 August 2001 MS-QuadM[2]Standard
1817 March 2010 MS-TOFVAR5Brassica oleracea
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Spectrum Details

analyteBenzoic acid, (1TMS)
analyte InChIInChI=1S/C10H14O2Si/c1-13(2,3)12-10(11)9-7-5-4-6-8-9/h4-8H,1-3H3
analyte mass194.3
chromatogram1135EC06
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)406.27
retention index (VAR5 method, n-alkanes C10–C36)1,250.33 (predicted, according to Strehmel, N. et.al)
base peak (m/z)105
maximal intensity999
mass-intensity-peaks cardinality400 intensities
minimal m/z70
maximal m/z588
download JCAMP DXSpectrumJcampDx.ashx?id=255510b9-2ca0-4038-bb89-4be95861a43e
download MSPSpectrumMsp.ashx?id=255510b9-2ca0-4038-bb89-4be95861a43e

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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