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myo-Inositol-1-phosphate (7TMS)

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Replica Mass Spectra of myo-Inositol-1-phosphate (7TMS)

replica	lib entry date	detection	method	species
1	01 November 2001	MS-TOF	M[EIGTMS]	Corynebacterium glutamicum
2	22 January 2005	MS-QUAD	M[ROE]
3	12 May 2005		M[NIST]
5	11 September 2005		M[FAME4090]	Standard
6	01 May 2001	MS-TOF	M[EIGTMS]	Standard Addition
8	12 October 2005	MS-TRAP	M[BAR]
9	01 November 2001	MS-Quad	M[2]	Standard
10	12 May 2005		M[NIST]
8 spectrum(a)

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Spectrum Details

analyte	myo-Inositol-1-phosphate (7TMS)
analyte InChI	InChI=1S/C27H69O9PSi7/c1-38(2,3)30-23-22(29-37(28,35-43(16,17)18)36-44(19,20)21)24(31-39(4,5)6)26(33-41(10,11)12)27(34-42(13,14)15)25(23)32-40(7,8)9/h22-27H,1-21H3/t22-,23-,24-,25+,26-,27-/m1/s1
analyte mass	765.4
chromatogram	1313EC07
citation	Wagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900
authors	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	01 October 2001
metabolite role	METB
retention time (sec)	898.62
retention index (VAR5 method, n-alkanes C10–C36)	2,414.29 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	283 intensities
minimal m/z	70
maximal m/z	507
download JCAMP DX	SpectrumJcampDx.ashx?id=50f5f2c1-67bf-4d3a-b0a1-93a42f16ed11
download MSP	SpectrumMsp.ashx?id=50f5f2c1-67bf-4d3a-b0a1-93a42f16ed11

GC-Method

name	M[EIGTMS]
citation	Wagner C, Sefkow M, Kopka J (2003) Phytochemistry 62, 887-900

attribute	text	details
deconvolution	AMDIS, National Institute of Standards and Technology, Gaithersburg, MD, USA	DIRECTION:non scanning; WIDTH: 20; SUBTRACTION: two; RESOLUTION: high; SENSITIVITY: medium; SHAPE: high
derivatization	MEOX; TMS	Methoxyamination:60min37°C; Trimethylsilylation:>60min37°C
detector	MS-TOF	MZ:70-600; SCANS:6/s; Pegasus II TOF-MS; LECO, St. Joseph, MI, USA
extraction	methanol:water (4:1; v/v); 15min70°C
ion source	EI	70eV
metabolic inactivation	cut; liquid nitrogen; -80°C
partitioning	methanol fraction of a methanol:water:chloroform (approx. 2:2:1, v/v/v) partitioning
RI	ALKANE	C12, C15, C19, C22, C28, C32, C36
separation	GC	COLUMN:5%diphenyl-95%dimethylpolysiloxane (arylene), 30+10m, ID:0.25mm, DF:0.25microm, Rtx-5SilMS Integra-Guard, #NA (Restek, Bad Homburg, Germany); PROGRAM:iso2min80°C, ramp15°C/min, iso2min350°C; FLOW:Helium, 1.0ml/min; INJECTION:1microL, splitless, 230°C, 2min110psi; TRANSFER:250°C; IONSOURCE:200°C

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