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Butanoic acid, 4-amino- (3TMS)


Replica Mass Spectra of Butanoic acid, 4-amino- (3TMS)

replicalib entry datedetectionmethodspecies
124 October 2003 MS-QuadM[2]Standard
201 August 2002 MS-QuadM[2]Lotus japonicus (Regel) K. Larsen
426 November 2004  M[FAME4090]Standard
2928 August 2012  MassBank GC 2010 Ara 
501 December 2003 MS-QuadM[2]Standard Addition
2630 March 2011  Fiehn_GC_2010 
3028 August 2012  MassBank GC 2010 Ara 
711 September 2005  M[FAME4090]Standard
812 May 2005  M[NIST] 
919 July 2007 MS-TOFVAR5Reference Substance
29 spectrum(a)
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Spectrum Details

analyteButanoic acid, 4-amino- (3TMS)
analyte InChIInChI=1S/C13H33NO2Si3/c1-17(2,3)14(18(4,5)6)12-10-11-13(15)16-19(7,8)9/h10-12H2,1-9H3
analyte mass319.66
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)572.8
retention index (VAR5 method, n-alkanes C10–C36)1,527.45 (predicted, according to Strehmel, N. et.al)
base peak (m/z)174
maximal intensity999
mass-intensity-peaks cardinality68 intensities
minimal m/z70
maximal m/z307
download JCAMP DXSpectrumJcampDx.ashx?id=ad77bb86-c67b-432a-a2ac-2c61c3a5df4c
download MSPSpectrumMsp.ashx?id=ad77bb86-c67b-432a-a2ac-2c61c3a5df4c


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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