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Artemisinic acid (1TMS)


Replica Mass Spectra of Artemisinic acid (1TMS)

replicalib entry datedetectionmethodspecies
309 June 2010 MS-TOFVAR5 
422 June 2012 MS-TOFVAR5Saccharomyces cerevisiae
115 March 2010 MS-TOFVAR5 
215 March 2010 MS-TOFVAR5 
4 spectrum(a)
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Spectrum Details

analyteArtemisinic acid (1TMS)
analyte InChIInChI=1S/C18H30O2Si/c1-12-7-9-15-13(2)8-10-16(17(15)11-12)14(3)18(19)20-21(4,5)6/h11,13,15-17H,3,7-10H2,1-2,4-6H3/t13-,15+,16+,17+/m1/s1
analyte mass306.52
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 date27 April 2016
metabolite role 
retention time (sec)1,035.15
retention index (VAR5 method, n-alkanes C10–C36)1.851,31 (observed)
base peak (m/z)73
maximal intensity563.186
mass-intensity-peaks cardinality222 intensities
minimal m/z70
maximal m/z309
download JCAMP DXSpectrumJcampDx.ashx?id=e69f426a-592c-489b-a7bc-d6a62a859ef7
download MSPSpectrumMsp.ashx?id=e69f426a-592c-489b-a7bc-d6a62a859ef7


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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