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Replica Mass Spectra of Isocitric acid (4TMS)
| replica | lib entry date | detection | method | species |
| 25 | 28 August 2012 | | MassBank GC 2010 Kusano | |
| 1 | 11 September 2005 | | M[FAME4090] | Standard |
| 2 | 19 January 2005 | MS-QUAD | M[ROE] | |
| 27 | 28 August 2012 | | MassBank GC 2010 Ara | |
| 3 | 19 July 2007 | MS-TOF | MDN35 | Reference Substance |
| 26 | 28 August 2012 | | MassBank GC 2010 Tsujimoto | |
| 29 | 05 June 2013 | | MRI_2013 | |
| 6 | 01 October 2001 | MS-TOF | M[EIGTMS] | Standard |
| 8 | 12 May 2005 | | M[NIST] | |
| 9 | 22 February 2005 | MS-TOF | M[STR] | |
| 25 spectrum(a) |
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Spectrum Details
| analyte | Isocitric acid (4TMS) |
| analyte InChI | InChI=1S/C18H40O7Si4/c1-26(2,3)22-15(19)13-14(17(20)24-28(7,8)9)16(23-27(4,5)6)18(21)25-29(10,11)12/h14,16H,13H2,1-12H3 |
| analyte mass | 480.85 |
| chromatogram | NA(_27) |
| citation | Barsch A, Patschkowski T, Niehaus K (2004) Funct Integrat Genomics 4, 219-230 |
| authors | Barsch A, Puehse M, Persicke M, Bielefeld University, Department of Molecular Phytopathology (Prof. Niehaus K), D-33501 Bielefeld, Germany |
| lib entry date | 12 October 2005 |
| metabolite role | METB-METB |
| retention time (sec) | 1,767.6 |
| retention index (VAR5 method, n-alkanes C10–C36) | 1,805.92 (predicted, according to Strehmel, N. et.al) |
| base peak (m/z) | 273 |
| maximal intensity | 999 |
| mass-intensity-peaks cardinality | 227 intensities |
| minimal m/z | 52 |
| maximal m/z | 535 |
| download JCAMP DX | SpectrumJcampDx.ashx?id=0b4987a7-7060-4348-a33a-98b2a46dcdf0 |
| download MSP | SpectrumMsp.ashx?id=0b4987a7-7060-4348-a33a-98b2a46dcdf0 |
GC-Method
| name | M[BAR] |
| citation | Barsch A, Patschkowski T, Niehaus K (2004) Funct Integrat Genomics 4, 219-230 |
| attribute | text | details |
| deconvolution | AMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USA | |
| derivatization | MEOX; TMS | Methoxyamination:90min37°C; Trimethylsilylation:30min37°C |
| detector | MS-TRAP | MZ:50-550; SCANS:2/s; PolarisQ; Thermo-Finnigan, Dreieich, Germany |
| extraction | methanol:water (4:1; v/v); 70°C | |
| ion source | EI | 70eV |
| metabolic inactivation | filtration; liquid nitrogen; lyophilization | |
| partitioning | none | |
| RI | ALKANE | C12, C15, C18, C19, C22, C28, C32, C36 |
| separation | GC | COLUMN:5%diphenyl-95%dimethylpolysiloxane, 30m, ID:0.25mm, DF:0.25microm, EQUITY-5, #NA (Supelco, Bellfonte, CA, USA); PROGRAM:iso3min80°C, ramp3°C/min, iso1min300°C; FLOW:Helium, 0.6ml/min; INJECTION:1microL, splitless, 250°C; TRANSFER:250°C; IONSOURCE:200°C |
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