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Aconitic acid, cis- (3TMS)


Replica Mass Spectra of Aconitic acid, cis- (3TMS)

replicalib entry datedetectionmethodspecies
101 November 2001 MS-QuadM[2]Standard
219 July 2007 MS-TOFMDN35Reference Substance
326 November 2004  M[FAME4090]Standard
2228 August 2012  MassBank GC 2010 Ara 
522 February 2005 MS-TOFM[STR] 
601 November 2001 MS-TOFM[EIGTMS]Standard
1717 March 2010 MS-TOFVAR5Solanum tuberosum
2128 August 2012  MassBank GC 2010 Tsujimoto 
701 May 2001 MS-TOFM[EIGTMS]Standard Addition
1903 November 2010  Schomburg_GC_2010 
22 spectrum(a)
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Spectrum Details

analyteAconitic acid, cis- (3TMS)
analyte InChIInChI=1S/C15H30O6Si3/c1-22(2,3)19-13(16)10-12(15(18)21-24(7,8)9)11-14(17)20-23(4,5)6/h10H,11H2,1-9H3/b12-10-
analyte mass390.65
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)309.3
retention index (VAR5 method, n-alkanes C10–C36)1,741.79 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality164 intensities
minimal m/z53
maximal m/z378
download JCAMP DXSpectrumJcampDx.ashx?id=d084e850-a938-473f-a18a-49d84235cb63
download MSPSpectrumMsp.ashx?id=d084e850-a938-473f-a18a-49d84235cb63


citationGullberg J, Jonsson P, Nordström A, Sjöström M, Moritz T (2004) Anal Biochem 331, 283-295
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 
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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