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Isocitric acid (4TMS)


Replica Mass Spectra of Isocitric acid (4TMS)

replicalib entry datedetectionmethodspecies
2528 August 2012  MassBank GC 2010 Kusano 
111 September 2005  M[FAME4090]Standard
219 January 2005 MS-QUADM[ROE] 
2728 August 2012  MassBank GC 2010 Ara 
319 July 2007 MS-TOFMDN35Reference Substance
2628 August 2012  MassBank GC 2010 Tsujimoto 
2905 June 2013  MRI_2013 
812 May 2005  M[NIST] 
922 February 2005 MS-TOFM[STR] 
1012 October 2005 MS-TRAPM[BAR] 
25 spectrum(a)
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Spectrum Details

analyteIsocitric acid (4TMS)
analyte InChIInChI=1S/C18H40O7Si4/c1-26(2,3)22-15(19)13-14(17(20)24-28(7,8)9)16(23-27(4,5)6)18(21)25-29(10,11)12/h14,16H,13H2,1-12H3
analyte mass480.85
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) 
retention index (VAR5 method, n-alkanes C10–C36)1.805,92 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality179 intensities
minimal m/z70
maximal m/z481
download JCAMP DXSpectrumJcampDx.ashx?id=a8a27ea9-2e6e-446c-a10d-6d94d36d3525
download MSPSpectrumMsp.ashx?id=a8a27ea9-2e6e-446c-a10d-6d94d36d3525


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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