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Pinitol, D- (5TMS)


Replica Mass Spectra of Pinitol, D- (5TMS)

replicalib entry datedetectionmethodspecies
101 February 2005 MS-TOFM[6]Reference Substance
208 December 2003 MS-QuadM[2]Standard
301 August 2002 MS-QuadM[2]Lotus japonicus (Regel) K. Larsen
805 June 2013  MRI_2013 
522 January 2005 MS-QUADM[ROE] 
612 October 2005 MS-TRAPM[BAR] 
6 spectrum(a)
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Spectrum Details

analytePinitol, D- (5TMS)
analyte InChIInChI=1S/C22H54O6Si5/c1-23-17-18(24-29(2,3)4)20(26-31(8,9)10)22(28-33(14,15)16)21(27-32(11,12)13)19(17)25-30(5,6)7/h17-22H,1-16H3/t17?,18-,19+,20-,21-,22?/m1/s1
analyte mass555.09
citationWagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
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 date01 May 2001
metabolite roleMETB
retention time (sec)710.7
retention index (VAR5 method, n-alkanes C10–C36)1,817.76 (predicted, according to Strehmel, N. et.al)
base peak (m/z)73
maximal intensity999
mass-intensity-peaks cardinality180 intensities
minimal m/z71
maximal m/z590
download JCAMP DXSpectrumJcampDx.ashx?id=d5617023-dd24-48a6-9483-d5fe43d112b6
download MSPSpectrumMsp.ashx?id=d5617023-dd24-48a6-9483-d5fe43d112b6


citationWagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
deconvolutionAMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USADIRECTION:non scanning; WIDTH: 20; SUBTRACTION: two; RESOLUTION: high; SENSITIVITY: medium; SHAPE: high
derivatizationMEOX; TMSMethoxyamination:60min37°C; Trimethylsilylation:>60min37°C
detectorMS-TOFMZ:70-600; SCANS:6/s; Pegasus II TOF-MS; LECO, St. Joseph, MI, USA
extractionmethanol:water (4:1; v/v); 15min70°C 
ion sourceEI70eV
metabolic inactivationcut; liquid nitrogen; -80°C 
partitioningmethanol fraction of a methanol:water:chloroform (approx. 2:2:1, v/v/v) partitioning 
RIALKANEC12, C15, C19, C22, C28, C32, C36
separationGCCOLUMN:5%diphenyl-95%dimethylpolysiloxane (arylene), 30+10m, ID:0.25mm, DF:0.25microm, Rtx-5SilMS Integra-Guard, #NA (Restek, Bad Homburg, Germany); PROGRAM:iso2min80°C, ramp15°C/min, iso2min350°C; FLOW:Helium, 1.0ml/min; INJECTION:1microL, splitless, 230°C, 2min110psi; TRANSFER:250°C; IONSOURCE:200°C

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