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Theobromine (1TMS)

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Replica Mass Spectra of Theobromine (1TMS)

replica	lib entry date	detection	method	species
2	19 July 2007	MS-TOF	VAR5	Reference Substance
1 spectrum(a)

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Spectrum Details

analyte	Theobromine (1TMS)
analyte InChI	InChI=1S/C10H16N4O2Si/c1-12-6-11-8-7(12)9(15)14(17(3,4)5)10(16)13(8)2/h6H,1-5H3
analyte mass	252.35
chromatogram	6051hf_12
citation
authors	Boelling 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 date	19 July 2007
metabolite role
retention time (sec)	768.96
retention index (VAR5 method, n-alkanes C10–C36)
base peak (m/z)	237
maximal intensity	96,398
mass-intensity-peaks cardinality	344 intensities
minimal m/z	45
maximal m/z	998
download JCAMP DX	SpectrumJcampDx.ashx?id=3420710b-1be8-4cca-9179-709ff2c75776
download MSP	SpectrumMsp.ashx?id=3420710b-1be8-4cca-9179-709ff2c75776

GC-Method

name	MDN35
citation	Kopka J, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany

attribute	text	details
deconvolution	ChromaTOF	BASELINE OFFSET: 1; SMOOTHING: 5; PEAK WIDTH: 3s; S/N: 10
derivatization	MEOX; MSTFA	METHOXYAMINATION: 120min at 37°C; TRIMETHYLSILYLATION: 30min at 37°C
detector	MS-TOF	m/z = 70-600; scans:20/s;
extraction	chloroform:dH2O	(2:1; v/v); chloroform (20°C); dH2O (4°C)
ion source	EI	70eV
RI	FAME, d6-Cholesterole	FAME: C8, C9, C10, C12, C14, C16, C18, C20, C22, C24, C26, C28, C30
separation	GC	COLUMN:35%phenyl-65%dimethylpolysiloxane, 30m, ID:0.32mm, DF:0.25µm, MDN-35 (Macherey-Nagel, Düren, Germany); PROGRAM:iso 2min 80°C, ramp 15°C/min, iso 6min 330°C; FLOW:Helium, 2mL/min; INJECTION:1µL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C

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