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Replica Mass Spectra of Cholesterol (1TMS)
| replica | lib entry date | detection | method | species |
| 1 | 01 June 2003 | MS-Quad | M[2] | Markhamia acuminata |
| 2 | 01 May 2003 | MS-Quad | M[2] | Newbouldia laevis (P. Beauv.) Seem. ex Bureau |
| 19 | 30 March 2011 | | Fiehn_GC_2010 | |
| 3 | 12 May 2005 | | M[NIST] | |
| 5 | 01 January 2003 | MS-Quad | M[2] | Standard |
| 6 | 26 November 2004 | | M[FAME4090] | Standard |
| 8 | 23 December 2003 | MS-Quad | M[2] | Ovis aries |
| 9 | 12 May 2005 | | M[NIST] | |
| 10 | 01 May 2001 | MS-TOF | M[EIGTMS] | Solanum tuberosum |
| 11 | 12 May 2005 | | M[NIST] | |
| 17 spectrum(a) |
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Spectrum Details
| analyte | Cholesterol (1TMS) |
| analyte InChI | InChI=1S/C30H54OSi/c1-21(2)10-9-11-22(3)26-14-15-27-25-13-12-23-20-24(31-32(6,7)8)16-18-29(23,4)28(25)17-19-30(26,27)5/h12,21-22,24-28H,9-11,13-20H2,1-8H3/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1 |
| analyte mass | 458.84 |
| chromatogram | 4029BB21 |
| citation | |
| authors | 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 date | 16 September 2004 |
| metabolite role | METB |
| retention time (sec) | 2,627.82 |
| retention index (VAR5 method, n-alkanes C10–C36) | 3,193.18 (predicted, according to Strehmel, N. et.al) |
| base peak (m/z) | 129 |
| maximal intensity | 999 |
| mass-intensity-peaks cardinality | 281 intensities |
| minimal m/z | 41 |
| maximal m/z | 588 |
| download JCAMP DX | SpectrumJcampDx.ashx?id=0115e2a5-01b3-4c53-9565-7f2975124258 |
| download MSP | SpectrumMsp.ashx?id=0115e2a5-01b3-4c53-9565-7f2975124258 |
GC-Method
| name | M[2] |
| citation | Roessner U, Wagner C, Kopka J, Trethewey RN, Willmitzer L (2000) Plant J 23, 131-142 |
| attribute | text | details |
| deconvolution | AMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USA | DIRECTION:Low to High; WIDTH: 20; SUBTRACTION: two; RESOLUTION: low; SENSITIVITY: low; SHAPE: low |
| derivatization | MEOX; TMS | Methoxyamination:60min37°C; Trimethylsilylation:>45min37°C |
| detector | MS-Quad | m/z = 35-600; scans:2/s; MD 800 Thermo-Finnigan, San Jose, CA, 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, 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, #NA (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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