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Gluconic acid (6TMS)

 

Replica Mass Spectra of Gluconic acid (6TMS)

replicalib entry datedetectionmethodspecies
112 May 2005  M[NIST] 
2230 March 2011  Fiehn_GC_2010 
212 May 2005  M[NIST] 
325 January 2005 MS-TOFM[MOR] 
2328 August 2012  MassBank GC 2010 Tsujimoto 
501 October 2001 MS-QuadM[2]Standard
2428 August 2012  MassBank GC 2010 Tsujimoto 
611 September 2005  M[FAME4090]Standard
712 May 2005  M[NIST] 
801 October 2001 MS-TOFM[EIGTMS]Standard
22 spectrum(a)
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Spectrum Details

analyteGluconic acid (6TMS)
analyte InChIInChI=1S/C24H60O7Si6/c1-32(2,3)26-19-20(27-33(4,5)6)21(28-34(7,8)9)22(29-35(10,11)12)23(30-36(13,14)15)24(25)31-37(16,17)18/h20-23H,19H2,1-18H3/t20-,21-,22+,23-/m1/s1
analyte mass629.24
chromatogramNA(_27)
citationBarsch A, Patschkowski T, Niehaus K (2004) Funct Integrat Genomics 4, 219-230
authorsBarsch A, Puehse M, Persicke M, Bielefeld University, Department of Molecular Phytopathology (Prof. Niehaus K), D-33501 Bielefeld, Germany
lib entry date12 October 2005
metabolite roleMETB
retention time (sec)2,001.6
retention index (VAR5 method, n-alkanes C10–C36)1.990,44 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality322 intensities
minimal m/z53
maximal m/z542
download JCAMP DXSpectrumJcampDx.ashx?id=fe13fdcc-bf4b-4669-bc99-1af3d0943297
download MSPSpectrumMsp.ashx?id=fe13fdcc-bf4b-4669-bc99-1af3d0943297

GC-Method

nameM[BAR]
citationBarsch A, Patschkowski T, Niehaus K (2004) Funct Integrat Genomics 4, 219-230
attributetextdetails
deconvolutionAMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USA 
derivatizationMEOX; TMSMethoxyamination:90min37°C; Trimethylsilylation:30min37°C
detectorMS-TRAPMZ:50-550; SCANS:2/s; PolarisQ; Thermo-Finnigan, Dreieich, Germany
extractionmethanol:water (4:1; v/v); 70°C 
ion sourceEI70eV
metabolic inactivationfiltration; liquid nitrogen; lyophilization 
partitioningnone 
RIALKANEC12, C15, C18, C19, C22, C28, C32, C36
separationGCCOLUMN:5%diphenyl-95%dimethylpolysiloxane, 30m, ID:0.25mm, DF:0.25microm, EQUITY-5, #NA (Supelco, Bellfonte, CA, USA); PROGRAM:iso3min80°C, ramp3°C/min, iso1min300°C; FLOW:Helium, 0.6ml/min; INJECTION:1microL, splitless, 250°C; TRANSFER:250°C; IONSOURCE:200°C

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