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Nicotinic acid (1TMS)

 

Replica Mass Spectra of Nicotinic acid (1TMS)

replicalib entry datedetectionmethodspecies
2128 August 2012  MassBank GC 2010 Ara 
219 July 2007 MS-TOFVAR5Reference Substance
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] 
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
chromatogramNA(_43)
citation 
authorsMoritz T, Umea Plant Science Centre, Department of Forest Genetics and Plant Physiology, Swedish University of Agricultural Sciences, SE-901 83 Umea, Sweden
lib entry date25 January 2005
metabolite roleMETB
retention time (sec)221.5
retention index (VAR5 method, n-alkanes C10–C36)1.299,43 (predicted, according to Strehmel, N. et.al)
base peak (m/z)180
maximal intensity999
mass-intensity-peaks cardinality82 intensities
minimal m/z50
maximal m/z197
download JCAMP DXSpectrumJcampDx.ashx?id=d1816f44-4edd-434a-bfe9-9a1445ad6b7d
download MSPSpectrumMsp.ashx?id=d1816f44-4edd-434a-bfe9-9a1445ad6b7d

GC-Method

nameM[MOR]
citationGullberg J, Jonsson P, Nordström A, Sjöström M, Moritz T (2004) Anal Biochem 331, 283-295
attributetextdetails
deconvolutionChromaTOF V1.00 (Pegasus Driver 1.61), LECO, St. Joseph, MI, USAOFFSET:NA; SMOOTHING:NA; WIDTH:2; SN:>10
derivatizationMEOX; TMSMETHOXYAMINATION: 60min60°C, 960min20°C; SILYLATION:>60min40°C
detectorMS-TOFm/z:50-800; SCANS:30/s; Pegasus III TOF-MS; LECO, St. Joseph, MI, USA
extractionmethanol:chloroform:water (3:1:1; v/v/v) 15min at 60°C 
ion sourceEI70eV
metabolic inactivationcut; liquid nitrogen; -80°C 
partitioningnone 
RIALKANEC12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25
separationGCCOLUMN:5%diphenyl-95%dimethylpolysiloxane, 10m, ID:0.18mm, DF:0.18µm, DB-5-MS (J&W Scientific, Folsom, CA, USA); PROGRAM: iso 2min at 70°C, ramp 40°C/min, iso 1min at 320°C; FLOW:Helium, 1.0ml/min: INJECTION:1µL, splitless, 270°C; TRANSFER:250°C; IONSOURCE:200°C

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