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Pinitol, D- (5TMS)

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Replica Mass Spectra of Pinitol, D- (5TMS)

replica	lib entry date	detection	method	species
1	01 February 2005	MS-TOF	M[6]	Reference Substance
2	08 December 2003	MS-Quad	M[2]	Standard
3	01 August 2002	MS-Quad	M[2]	Lotus japonicus (Regel) K. Larsen
8	05 June 2013		MRI_2013
5	22 January 2005	MS-QUAD	M[ROE]
7	01 May 2001	MS-TOF	M[EIGTMS]	Arabidopsis thaliana
6 spectrum(a)

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Spectrum Details

analyte	Pinitol, D- (5TMS)
analyte InChI	InChI=1S/C22H54O6Si5/c1-23-17-18(24-29(2,3)4)20(26-31(8,9)10)22(28-33(14,15)16)21(27-32(11,12)13)19(17)25-30(5,6)7/h17-22H,1-16H3/t17?,18-,19+,20-,21-,22?/m1/s1
analyte mass	555.09
chromatogram	NA(_27)
citation	Barsch A, Patschkowski T, Niehaus K (2004) Funct Integrat Genomics 4, 219-230
authors	Barsch A, Puehse M, Persicke M, Bielefeld University, Department of Molecular Phytopathology (Prof. Niehaus K), D-33501 Bielefeld, Germany
lib entry date	12 October 2005
metabolite role	METB
retention time (sec)	1,791
retention index (VAR5 method, n-alkanes C10–C36)	1,817.76 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	249 intensities
minimal m/z	54
maximal m/z	539
download JCAMP DX	SpectrumJcampDx.ashx?id=147529bd-07ce-449d-aafc-c5a45fa9a629
download MSP	SpectrumMsp.ashx?id=147529bd-07ce-449d-aafc-c5a45fa9a629

GC-Method

name	M[BAR]
citation	Barsch A, Patschkowski T, Niehaus K (2004) Funct Integrat Genomics 4, 219-230

attribute	text	details
deconvolution	AMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USA
derivatization	MEOX; TMS	Methoxyamination:90min37°C; Trimethylsilylation:30min37°C
detector	MS-TRAP	MZ:50-550; SCANS:2/s; PolarisQ; Thermo-Finnigan, Dreieich, Germany
extraction	methanol:water (4:1; v/v); 70°C
ion source	EI	70eV
metabolic inactivation	filtration; liquid nitrogen; lyophilization
partitioning	none
RI	ALKANE	C12, C15, C18, C19, C22, C28, C32, C36
separation	GC	COLUMN:5%diphenyl-95%dimethylpolysiloxane, 30m, ID:0.25mm, DF:0.25microm, EQUITY-5, #NA (Supelco, Bellfonte, CA, USA); PROGRAM:iso3min80°C, ramp3°C/min, iso1min300°C; FLOW:Helium, 0.6ml/min; INJECTION:1microL, splitless, 250°C; TRANSFER:250°C; IONSOURCE:200°C

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