GMD - Allantoin (5TMS) - InChI=1S/C19H46N4O3Si5/c1-27(2,3)20-16(17(24)22(18(20)25)29(7,8)9)21(28(4,5)6)19(26)23(30(10,11)12)31(13,14)15/h16H,1-15H3 (original) (raw)
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Replica Mass Spectra of Allantoin (5TMS)
| replica | lib entry date | detection | method | species |
|---|---|---|---|---|
| 1 | 01 May 2001 | MS-TOF | M[EIGTMS] | Solanum tuberosum |
| 2 | 01 November 2001 | MS-Quad | M[2] | Standard |
| 7 | 30 March 2011 | Fiehn_GC_2010 | ||
| 8 | 28 August 2012 | MassBank GC 2010 Kusano | ||
| 3 | 01 August 2002 | MS-Quad | M[2] | Lotus japonicus (Regel) K. Larsen |
| 4 | 19 January 2005 | MS-QUAD | M[ROE] | |
| 9 | 28 August 2012 | MassBank GC 2010 Tsujimoto | ||
| 6 | 15 March 2005 | MS-TOF | M[6] | Reference Substance |
| 8 spectrum(a) |
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Spectrum Details
| analyte | Allantoin (5TMS) |
|---|---|
| analyte InChI | InChI=1S/C19H46N4O3Si5/c1-27(2,3)20-16(17(24)22(18(20)25)29(7,8)9)21(28(4,5)6)19(26)23(30(10,11)12)31(13,14)15/h16H,1-15H3 |
| analyte mass | 519.02 |
| chromatogram | 4131GX12 |
| citation | |
| authors | Liebig F, Erban A, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany |
| lib entry date | 15 March 2005 |
| metabolite role | METB |
| retention time (sec) | 1,187.19 |
| retention index (VAR5 method, n-alkanes C10–C36) | 1,897 (predicted, according to Strehmel, N. et.al) |
| base peak (m/z) | 73 |
| maximal intensity | 999 |
| mass-intensity-peaks cardinality | 108 intensities |
| minimal m/z | 70 |
| maximal m/z | 522 |
| download JCAMP DX | SpectrumJcampDx.ashx?id=817f2a03-9df5-46e3-973c-b2a9675109cf |
| download MSP | SpectrumMsp.ashx?id=817f2a03-9df5-46e3-973c-b2a9675109cf |
GC-Method
| name | M[6] |
|---|---|
| citation | Erban A, Schauer N, Fernie AR, Kopka J (2006) In: Weckwerth W (ed): Methods in Molecular Biology Vol., Humana Press Inc., Totowa, USA |
| attribute | text | details |
|---|---|---|
| deconvolution | ChromaTOF V1.00 (Pegasus Driver 1.61), LECO, St. Joseph, MI, USA | OFFSET:1_SMOOTHING:3_WIDTH:6_SN:>2 |
| derivatization | MEOX; TMS | Methoxyamination:90min40°C; Trimethylsilylation:45min40°C |
| detector | MS-TOF | MZ:70-600; SCANS:20/s; Pegasus III TOF-MS; LECO, St. Joseph, MI, USA |
| extraction | methanol:water (4:1; v/v); 15min70°C | |
| ion source | EI | 70eV |
| metabolic inactivation | cut; liquid nitrogen; -80°C | |
| partitioning | methanol fraction of a methanol:water:chloroform (approx. 2:2:1, v/v/v) partitioning | |
| RI | ALKANE | C12, C15, C18, C19, C22, C28, C32, C36 |
| separation | GC | COLUMN:5%diphenyl-95%dimethylpolysiloxane (arylene), 30+10m, ID:0.25mm, DF:0.25microm, Rtx-5SilMS Integra-Guard, #525560 (Restek, Bad Homburg, Germany); PROGRAM:iso1min70°C, ramp9°C/min, iso5min350°C; FLOW:Helium, 0.6ml/min; INJECTION:1microL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C |
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