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Pyroglutamic acid (2TMS)


Replica Mass Spectra of Pyroglutamic acid (2TMS)

replicalib entry datedetectionmethodspecies
3528 August 2012  MassBank GC 2010 Tsujimoto 
212 May 2005  M[NIST] 
301 August 2002 MS-QuadM[2]Lotus japonicus (Regel) K. Larsen
426 November 2004  M[FAME4090]Standard
501 September 2001 MS-QuadM[2]Standard Addition
3230 March 2011  Fiehn_GC_2010 
801 February 2005 MS-TOFM[6]Reference Substance
901 June 2001 MS-TOFM[EIGTMS]Standard
1001 August 2002 MS-QuadM[2]Lotus japonicus (Regel) K. Larsen
1112 May 2005  M[NIST] 
30 spectrum(a)
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Spectrum Details

analytePyroglutamic acid (2TMS)
analyte InChIInChI=1S/C11H23NO3Si2/c1-16(2,3)12-9(7-8-10(12)13)11(14)15-17(4,5)6/h9H,7-8H2,1-6H3
analyte mass273.48
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-METB
retention time (sec)538.56
retention index (VAR5 method, n-alkanes C10–C36)1,520.32 (predicted, according to Strehmel, N. et.al)
base peak (m/z)156
maximal intensity999
mass-intensity-peaks cardinality63 intensities
minimal m/z70
maximal m/z273
download JCAMP DXSpectrumJcampDx.ashx?id=4a83593d-947f-49ca-acef-283d37cf91d2
download MSPSpectrumMsp.ashx?id=4a83593d-947f-49ca-acef-283d37cf91d2


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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