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Benzoic acid, 3,4-dihydroxy- (3TMS)

 

Replica Mass Spectra of Benzoic acid, 3,4-dihydroxy- (3TMS)

replicalib entry datedetectionmethodspecies
730 March 2011  Fiehn_GC_2010 
1028 August 2012  MassBank GC 2010 Ara 
928 August 2012  MassBank GC 2010 Tsujimoto 
828 August 2012  MassBank GC 2010 Kusano 
101 May 2001 MS-TOFM[EIGTMS]Standard Addition
603 November 2010  Schomburg_GC_2010 
519 March 2010 MS-TOFVAR5Arabidopsis Thaliana
1105 June 2013  MRI_2013 
319 July 2007 MS-TOFVAR5Reference Substance
9 spectrum(a)
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Spectrum Details

analyteBenzoic acid, 3,4-dihydroxy- (3TMS)
analyte InChIInChI=1S/C16H30O4Si3/c1-21(2,3)18-14-11-10-13(16(17)20-23(7,8)9)12-15(14)19-22(4,5)6/h10-12H,1-9H3
analyte mass370.66
chromatogram6028hf_29
citation 
authorsBoelling C, Liebig F, Erban A, Kopka 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 date19 July 2007
metabolite roleMST
retention time (sec)599.53
retention index (VAR5 method, n-alkanes C10–C36) 
base peak (m/z)73
maximal intensity861.426
mass-intensity-peaks cardinality329 intensities
minimal m/z45
maximal m/z989
download JCAMP DXSpectrumJcampDx.ashx?id=72348e55-b1ff-4266-944c-f942e9725c10
download MSPSpectrumMsp.ashx?id=72348e55-b1ff-4266-944c-f942e9725c10

GC-Method

nameMDN35
citationKopka J, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
attributetextdetails
deconvolutionChromaTOFBASELINE OFFSET: 1; SMOOTHING: 5; PEAK WIDTH: 3s; S/N: 10
derivatizationMEOX; MSTFAMETHOXYAMINATION: 120min at 37°C; TRIMETHYLSILYLATION: 30min at 37°C
detectorMS-TOFm/z = 70-600; scans:20/s;
extractionchloroform:dH2O (2:1; v/v); chloroform (20°C); dH2O (4°C)
ion sourceEI70eV
RIFAME, d6-CholesteroleFAME: C8, C9, C10, C12, C14, C16, C18, C20, C22, C24, C26, C28, C30
separationGCCOLUMN:35%phenyl-65%dimethylpolysiloxane, 30m, ID:0.32mm, DF:0.25µm, MDN-35 (Macherey-Nagel, Düren, Germany); PROGRAM:iso 2min 80°C, ramp 15°C/min, iso 6min 330°C; FLOW:Helium, 2mL/min; INJECTION:1µL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C

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