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Pantothenic acid, D- (3TMS)


Replica Mass Spectra of Pantothenic acid, D- (3TMS)

replicalib entry datedetectionmethodspecies
1328 August 2012  MassBank GC 2010 Tsujimoto 
201 August 2002 MS-QuadM[2]Lotus japonicus (Regel) K. Larsen
401 October 2001 MS-TOFM[EIGTMS]Saccharomyces cerevisiae
519 January 2005 MS-QUADM[ROE] 
1228 August 2012  MassBank GC 2010 Kusano 
616 June 2005 MS-TOFM[STR] 
916 April 2010 MS-TOFVAR5Reference Substance
1505 June 2013  MRI_2013 
701 January 2003 MS-QuadM[2]Standard
826 November 2004  M[FAME4090]Standard
13 spectrum(a)
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Spectrum Details

analytePantothenic acid, D- (3TMS)
analyte InChIInChI=1S/C18H41NO5Si3/c1-18(2,14-22-25(3,4)5)16(24-27(9,10)11)17(21)19-13-12-15(20)23-26(6,7)8/h16H,12-14H2,1-11H3,(H,19,21)/t16-/m0/s1
analyte mass435.78
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)1,971.6
retention index (VAR5 method, n-alkanes C10–C36)1,985.87 (predicted, according to Strehmel, N. et.al)
base peak (m/z)201
maximal intensity999
mass-intensity-peaks cardinality157 intensities
minimal m/z55
maximal m/z544
download JCAMP DXSpectrumJcampDx.ashx?id=99aba92e-9532-4bee-b291-27c384ffcec3
download MSPSpectrumMsp.ashx?id=99aba92e-9532-4bee-b291-27c384ffcec3


citationBarsch A, Patschkowski T, Niehaus K (2004) Funct Integrat Genomics 4, 219-230
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 
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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