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Melatonin (2TMS)

 

Replica Mass Spectra of Melatonin (2TMS)

replicalib entry datedetectionmethodspecies
430 March 2011  Fiehn_GC_2010 
112 May 2005  M[NIST] 
325 January 2005 MS-TOFM[MOR] 
528 August 2012  MassBank GC 2010 Tsujimoto 
4 spectrum(a)
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Spectrum Details

analyteMelatonin (2TMS)
analyte InChIInChI=1S/C19H32N2O2Si2/c1-15(22)20(24(3,4)5)12-11-16-14-21(25(6,7)8)19-10-9-17(23-2)13-18(16)19/h9-10,13-14H,11-12H2,1-8H3
analyte mass376.64
chromatogram6026if_62
citation 
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)1,412.11
retention index (VAR5 method, n-alkanes C10–C36)2.408,72 (observed)
base peak (m/z)73
maximal intensity808.733
mass-intensity-peaks cardinality522 intensities
minimal m/z45
maximal m/z996
download JCAMP DXSpectrumJcampDx.ashx?id=5c07b02a-6ada-4428-9a58-a739a3177f45
download MSPSpectrumMsp.ashx?id=5c07b02a-6ada-4428-9a58-a739a3177f45

GC-Method

nameVAR5
citationKopka J, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
attributetextdetails
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
protocolpropertyvalue
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
deconvolutionsoftwareChromaTOF
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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