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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
2	19 July 2007	MS-TOF	MDN35	Reference Substance
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
14 spectrum(a)
Page of 2     Results per page: 5 10 25 50 100 500

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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	NA(_49)
citation
authors	Roessner-Tunali U, Forbes MG, University of Melbourne, School of Botany, 3010 Victoria, Australia
lib entry date	19 January 2005
metabolite role	METB
retention time (sec)
retention index (VAR5 method, n-alkanes C10–C36)	3,107.77 (predicted, according to Strehmel, N. et.al)
base peak (m/z)	73
maximal intensity	999
mass-intensity-peaks cardinality	256 intensities
minimal m/z	71
maximal m/z	471
download JCAMP DX	SpectrumJcampDx.ashx?id=4cbe111f-de87-4833-ae58-67706780ca2c
download MSP	SpectrumMsp.ashx?id=4cbe111f-de87-4833-ae58-67706780ca2c

GC-Method

name	M[ROE]
citation	U. Roessner, J. Patterson, M. Forbes, G. Fincher, P. Langridge, A. Bacic, Plant Physiology 142 (2006) 1087

attribute	text	details
deconvolution	Xcalibur program
derivatization	MEOX; MSTFA	METHOXYAMINATION: 120min at 37°C; SILYLATION: 30min at 37°C
detector	MS-QUAD	m/z = 70-600; scans:2/s; DSQ quadrupole mass spectrometer
extraction	methanol:chloroform
ion source	EI	70eV
RI	ALKANE	C12, C15, C19, C22, C28, C32, C36
separation	GC	COLUMN:5%diphenyl-95%dimethylpolysiloxane, 30+10m, ID:0.25mm, DF:0.25µm, VF-5MS (Varian, Darmstadt, Germany); PROGRAM:injection at 70°C, ramp 1°C/min to 76°C, ramp 6°C/min to 330°C, iso at 330°C for 10min; FLOW:Helium, 1mL/min; INJECTION:1µL, splitless, 230°C; TRANSFER:280°C; IONSOURCE:250°C

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