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Quinic acid, 3-caffeoyl-, trans- (6TMS)

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Replica Mass Spectra of Quinic acid, 3-caffeoyl-, trans- (6TMS)

replica	lib entry date	detection	method	species
1	01 September 2001	MS-Quad	M[2]	Standard Addition
3	15 March 2005	MS-TOF	M[6]	Reference Substance
4	11 September 2005		M[FAME4090]	Standard
18	17 March 2010	MS-TOF	VAR5	Brassica oleracea
19	30 March 2011		Fiehn_GC_2010
20	28 August 2012		MassBank GC 2010 Tsujimoto
6	19 July 2007	MS-TOF	VAR5	Reference Substance
7	01 May 2001	MS-TOF	M[EIGTMS]	Standard
8	15 March 2005	MS-TOF	M[6]	Reference Substance
9	19 January 2005	MS-QUAD	M[ROE]
14 spectrum(a)
Page of 2 Results per page:

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Spectrum Details

analyte	Quinic acid, 3-caffeoyl-, trans- (6TMS)
analyte InChI	InChI=1S/C34H66O9Si6/c1-44(2,3)38-27-21-19-26(23-28(27)39-45(4,5)6)20-22-31(35)37-29-24-34(43-49(16,17)18,33(36)42-48(13,14)15)25-30(40-46(7,8)9)32(29)41-47(10,11)12/h19-23,29-30,32H,24-25H2,1-18H3/b22-20+/t29-,30-,32+,34-/m1/s1
analyte mass	787.4
chromatogram	6082hf_32
citation
authors	Boelling C, Liebig F, Erban A, 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	19 July 2007
metabolite role	METB
retention time (sec)	1,000.44
retention index (VAR5 method, n-alkanes C10–C36)
base peak (m/z)	73
maximal intensity	684,838
mass-intensity-peaks cardinality	612 intensities
minimal m/z	45
maximal m/z	988
download JCAMP DX	SpectrumJcampDx.ashx?id=ac253fc2-dd72-4e07-bdda-1bb3e02fc583
download MSP	SpectrumMsp.ashx?id=ac253fc2-dd72-4e07-bdda-1bb3e02fc583

GC-Method

name	MDN35
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	BASELINE OFFSET: 1; SMOOTHING: 5; PEAK WIDTH: 3s; S/N: 10
derivatization	MEOX; MSTFA	METHOXYAMINATION: 120min at 37°C; TRIMETHYLSILYLATION: 30min at 37°C
detector	MS-TOF	m/z = 70-600; scans:20/s;
extraction	chloroform:dH2O	(2:1; v/v); chloroform (20°C); dH2O (4°C)
ion source	EI	70eV
RI	FAME, d6-Cholesterole	FAME: C8, C9, C10, C12, C14, C16, C18, C20, C22, C24, C26, C28, C30
separation	GC	COLUMN:35%phenyl-65%dimethylpolysiloxane, 30m, ID:0.32mm, DF:0.25µm, MDN-35 (Macherey-Nagel, Düren, Germany); PROGRAM:iso 2min 80°C, ramp 15°C/min, iso 6min 330°C; FLOW:Helium, 2mL/min; INJECTION:1µL, splitless, 230°C; TRANSFER:250°C; IONSOURCE:250°C

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