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Abietic acid (1TMS)

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Replica Mass Spectra of Abietic acid (1TMS)

replica	lib entry date	detection	method	species
6	30 March 2011		Fiehn_GC_2010
4	12 May 2005		M[NIST]
5	19 April 2010	MS-TOF	VAR5	Reference Substance
3 spectrum(a)

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Spectrum Details

analyte	Abietic acid (1TMS)
analyte InChI	InChI=1S/C23H38O2Si/c1-16(2)17-9-11-19-18(15-17)10-12-20-22(19,3)13-8-14-23(20,4)21(24)25-26(5,6)7/h10,15-16,19-20H,8-9,11-14H2,1-7H3/t19-,20?,22-,23+/m1/s1
analyte mass	374.63
chromatogram	NA(_43)
citation
authors	Moritz T, Umea Plant Science Centre, Department of Forest Genetics and Plant Physiology, Swedish University of Agricultural Sciences, SE-901 83 Umea, Sweden
lib entry date	25 January 2005
metabolite role	METB
retention time (sec)	406.8
retention index (VAR5 method, n-alkanes C10–C36)	2,426.16 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	186 intensities
minimal m/z	50
maximal m/z	376
download JCAMP DX	SpectrumJcampDx.ashx?id=52c07e36-fcb3-46ed-839e-16d9407b761f
download MSP	SpectrumMsp.ashx?id=52c07e36-fcb3-46ed-839e-16d9407b761f

GC-Method

name	M[MOR]
citation	Gullberg J, Jonsson P, Nordström A, Sjöström M, Moritz T (2004) Anal Biochem 331, 283-295

attribute	text	details
deconvolution	ChromaTOF V1.00 (Pegasus Driver 1.61), LECO, St. Joseph, MI, USA	OFFSET:NA; SMOOTHING:NA; WIDTH:2; SN:>10
derivatization	MEOX; TMS	METHOXYAMINATION: 60min60°C, 960min20°C; SILYLATION:>60min40°C
detector	MS-TOF	m/z:50-800; SCANS:30/s; Pegasus III TOF-MS; LECO, St. Joseph, MI, USA
extraction	methanol:chloroform:water (3:1:1; v/v/v) 15min at 60°C
ion source	EI	70eV
metabolic inactivation	cut; liquid nitrogen; -80°C
partitioning	none
RI	ALKANE	C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25
separation	GC	COLUMN:5%diphenyl-95%dimethylpolysiloxane, 10m, ID:0.18mm, DF:0.18µm, DB-5-MS (J&W Scientific, Folsom, CA, USA); PROGRAM: iso 2min at 70°C, ramp 40°C/min, iso 1min at 320°C; FLOW:Helium, 1.0ml/min: INJECTION:1µL, splitless, 270°C; TRANSFER:250°C; IONSOURCE:200°C

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