Octadecanoic acid (1TMS)

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Replica Mass Spectra of Octadecanoic acid (1TMS)

replica	lib entry date	detection	method	species
26	30 March 2011		Fiehn_GC_2010
1	12 May 2005		M[NIST]
2	01 May 2001	MS-TOF	M[EIGTMS]	Standard Addition
24	19 March 2010	MS-TOF	VAR5	Arabidopsis Thaliana
3	07 September 2004	MS-TOF	M[6]	Standard Addition
4	01 September 2001	MS-Quad	M[2]	Standard Addition
6	01 October 2001	MS-TOF	M[EIGTMS]	Standard Addition
7	12 May 2005		M[NIST]
28	28 August 2012		MassBank GC 2010 Kusano
8	26 November 2004		M[FAME4090]	Standard
29 spectrum(a)
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Spectrum Details

analyte	Octadecanoic acid (1TMS)
analyte InChI	InChI=1S/C21H44O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-24(2,3)4/h5-20H2,1-4H3
analyte mass	356.66
chromatogram	10006gf_9
citation
authors	Zoehrer H, 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	17 March 2010
metabolite role
retention time (sec)	1,318.01
retention index (VAR5 method, n-alkanes C10–C36)	2,242.79 (observed)
base peak (m/z)	117
maximal intensity	367,529
mass-intensity-peaks cardinality	399 intensities
minimal m/z	70
maximal m/z	599
download JCAMP DX	SpectrumJcampDx.ashx?id=eb133d16-7998-44bf-b1ed-5a968523dfd4
download MSP	SpectrumMsp.ashx?id=eb133d16-7998-44bf-b1ed-5a968523dfd4

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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