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Caffeine

 

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Replica Mass Spectra of Caffeine

replica	lib entry date	detection	method	species
5	28 August 2012		MassBank GC 2010 Kusano
7	28 August 2012		MassBank GC 2010 Ara
6	28 August 2012		MassBank GC 2010 Tsujimoto
1	25 January 2005	MS-TOF	M[MOR]
2	23 August 2005		M[FAME4090]
8	28 August 2012		MassBank GC 2010 Ara
3	19 July 2007	MS-TOF	MDN35	Reference Substance
7 spectrum(a)

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Spectrum Details

analyte	Caffeine
analyte InChI	InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
analyte mass	194.19
chromatogram	6051if_13
citation	NA
authors	Erban A, Strehmel N, 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	12 April 2010
metabolite role
retention time (sec)	1,096.14
retention index (VAR5 method, n-alkanes C10–C36)	1,882.74 (observed)
base peak (m/z)	67
maximal intensity	608,648
mass-intensity-peaks cardinality	170 intensities
minimal m/z	45
maximal m/z	996
download JCAMP DX	SpectrumJcampDx.ashx?id=43595824-4fd6-4b29-afc2-2771e487f6f3
download MSP	SpectrumMsp.ashx?id=43595824-4fd6-4b29-afc2-2771e487f6f3

GC-Method

name	VAR5
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	OFFSET: "just above noise"; SMOOTHING: 20; PEAK WIDTH: 6; S/N: 2
derivatization	MEOX; TMS	METHOXYAMINATION: 90min at 30°C; TRIMETHYLSILYLATION: 30min at 37°C
detector	MS-TOF	m/z = 70-600; scans:20/s; Pegasus III TOF mass spectrometer
extraction	water:chloroform	(2:1; v/v) 15min at 70°C
gas chromatograph	Agilent GC 6890
ion source	EI	70eV
mass spectrometry instrument	Pegasus III TOF mass spectrometer
metabolic inactivation	shock-frozen in liquid nitrogen
RI	ALKANE	C10, C12, C15, C18, C19, C22, C28, C32, C36
separation	GC	COLUMN:5%phenyl-95%dimethylpolysiloxane, 30+10m, ID:0.25mm, DF:0.25µm, 5PDM VF-5ms (Varian, Darmstadt, Germany); PROGRAM:iso1min 70°C, ramp 9°C/min, iso 5min 350°C; FLOW:Helium, 0.6mL/min; INJECTION:1µL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C

protocol	property	value
extraction	water chloroform	(2:1; v/v) 15min at 70°C
derivatization	derivatisation	METHOXYAMINATION, 90min at 30°C
derivatization	derivatisation	TRIMETHYLSILYLATION, 30min at 37°C
separation	Ion source temperature	250°C
separation	Column length	30+10m (analytical column + guard column)
separation	Column inner diameter	0.25mm
separation	Temperature program	isotherm 1min 70°C, ramp 9°C/min, isotherm 5min 350°C
ion source	electron ionization	70eV
detector	LECO instrument model	Pegasus III TOF mass spectrometer
detector	highest observed m/z	m/z = 600
detector	lowest observed m/z	m/z = 70
detector	sampling frequency	20 scans/s
detector	mass analyzer type	MS-TOF
deconvolution	moving average smoothing	20
deconvolution	software	ChromaTOF
deconvolution	signal-to-noise ratio	2
RI	Retention index	decane
RI	Retention index	dodecane
RI	Retention index	pentadecane
RI	Retention index	octadecane
RI	Retention index	nonadecane
RI	Retention index	docosane
RI	Retention index	octacosane
RI	Retention index	dotriacontane
RI	Retention index	hexatriacontane
Chromatography	Chromatography	Agilent GC 6890

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