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Nicotinic acid (1TMS)


Replica Mass Spectra of Nicotinic acid (1TMS)

replicalib entry datedetectionmethodspecies
2128 August 2012  MassBank GC 2010 Ara 
1703 November 2010  Schomburg_GC_2010 
1830 March 2011  Fiehn_GC_2010 
512 May 2005  M[NIST] 
626 November 2004  M[FAME4090]Standard
801 September 2001 MS-QuadM[2]Standard Addition
912 May 2005  M[NIST] 
1025 January 2005 MS-TOFM[MOR] 
2228 August 2012  MassBank GC 2010 Ara 
1312 May 2005  M[NIST] 
14 spectrum(a)
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Spectrum Details

analyteNicotinic acid (1TMS)
analyte InChIInChI=1S/C9H13NO2Si/c1-13(2,3)12-9(11)8-5-4-6-10-7-8/h4-7H,1-3H3
analyte mass195.29
authorsBoelling C, Liebig F, Erban A, Kopka 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 date19 July 2007
metabolite roleMETB
retention time (sec)642.09
retention index (VAR5 method, n-alkanes C10–C36)1.301,8 (observed)
base peak (m/z)78
maximal intensity757.851
mass-intensity-peaks cardinality201 intensities
minimal m/z45
maximal m/z999
download JCAMP DXSpectrumJcampDx.ashx?id=c1af8b1b-bc49-424b-bbb4-21935e286ea3
download MSPSpectrumMsp.ashx?id=c1af8b1b-bc49-424b-bbb4-21935e286ea3


citationKopka J, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
deconvolutionChromaTOFOFFSET: "just above noise"; SMOOTHING: 20; PEAK WIDTH: 6; S/N: 2
derivatizationMEOX; TMSMETHOXYAMINATION: 90min at 30°C; TRIMETHYLSILYLATION: 30min at 37°C
detectorMS-TOFm/z = 70-600; scans:20/s; Pegasus III TOF mass spectrometer
extractionwater:chloroform (2:1; v/v) 15min at 70°C
gas chromatographAgilent GC 6890 
ion sourceEI70eV
mass spectrometry instrumentPegasus III TOF mass spectrometer 
metabolic inactivationshock-frozen in liquid nitrogen 
RIALKANEC10, C12, C15, C18, C19, C22, C28, C32, C36
separationGCCOLUMN:5%phenyl-95%dimethylpolysiloxane, 30+10m, ID:0.25mm, DF:0.25µm, 5PDM VF-5ms (Varian, Darmstadt, Germany); PROGRAM:iso1min 70°C, ramp 9°C/min, iso 5min 350°C; FLOW:Helium, 0.6mL/min; INJECTION:1µL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C
extractionwater chloroform(2:1; v/v) 15min at 70°C
derivatizationderivatisationMETHOXYAMINATION, 90min at 30°C
derivatizationderivatisationTRIMETHYLSILYLATION, 30min at 37°C
separationIon source temperature250°C
separationColumn length30+10m (analytical column + guard column)
separationColumn inner diameter0.25mm
separationTemperature programisotherm 1min 70°C, ramp 9°C/min, isotherm 5min 350°C
ion sourceelectron ionization70eV
detectorLECO instrument modelPegasus III TOF mass spectrometer
detectorhighest observed m/zm/z = 600
detectorlowest observed m/zm/z = 70
detectorsampling frequency20 scans/s
detectormass analyzer typeMS-TOF
deconvolutionmoving average smoothing20
deconvolutionsignal-to-noise ratio2
RIRetention indexdecane
RIRetention indexdodecane
RIRetention indexpentadecane
RIRetention indexoctadecane
RIRetention indexnonadecane
RIRetention indexdocosane
RIRetention indexoctacosane
RIRetention indexdotriacontane
RIRetention indexhexatriacontane
ChromatographyChromatographyAgilent GC 6890

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