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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
312 October 2005 MS-TRAPM[BAR] 
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
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 October 2001
metabolite roleMETB
retention time (sec)749.4
retention index (VAR5 method, n-alkanes C10–C36)1,985.87 (predicted, according to Strehmel, N. et.al)
base peak (m/z)157
maximal intensity999
mass-intensity-peaks cardinality107 intensities
minimal m/z78
maximal m/z597
download JCAMP DXSpectrumJcampDx.ashx?id=b5928b6b-faff-4d4a-9afc-332c75263385
download MSPSpectrumMsp.ashx?id=b5928b6b-faff-4d4a-9afc-332c75263385


citationWagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
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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