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Adenosine-5-monophosphate (5TMS)

 

Replica Mass Spectra of Adenosine-5-monophosphate (5TMS)

replicalib entry datedetectionmethodspecies
119 July 2007 MS-TOFVAR5Reference Substance
1130 March 2011  Fiehn_GC_2010 
212 May 2005  M[NIST] 
326 November 2004  M[FAME4090]Standard
1003 November 2010  Schomburg_GC_2010 
519 July 2007 MS-TOFMDN35Reference Substance
1230 March 2011  Fiehn_GC_2010 
612 May 2005  M[NIST] 
722 February 2005 MS-TOFM[STR] 
815 December 2003 MS-QuadM[2]Standard
11 spectrum(a)
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Spectrum Details

analyteAdenosine-5-monophosphate (5TMS)
analyte InChIInChI=1S/C25H54N5O7PSi5/c1-39(2,3)29-23-20-24(27-17-26-23)30(18-28-20)25-22(35-41(7,8)9)21(34-40(4,5)6)19(33-25)16-32-38(31,36-42(10,11)12)37-43(13,14)15/h17-19,21-22,25H,16H2,1-15H3,(H,26,27,29)/t19-,21-,22-,25-/m1/s1
analyte mass708.13
chromatogram1135EC27
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 roleMETB
retention time (sec)1,120.38
retention index (VAR5 method, n-alkanes C10–C36)3,055.3 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality100 intensities
minimal m/z70
maximal m/z553
download JCAMP DXSpectrumJcampDx.ashx?id=36592498-16be-4089-9c5c-809d85137abe
download MSPSpectrumMsp.ashx?id=36592498-16be-4089-9c5c-809d85137abe

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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