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MassBank Record: MSBNK-RIKEN_ReSpect-PM000302

4-O-Caffeoylquinic acid; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PM000302
RECORD_TITLE: 4-O-Caffeoylquinic acid; LC-ESI-QQ; MS2
DATE: 2006.04.19
AUTHORS: Parejo I, et al.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Parejo, I.; Jauregui, O.; Sánchez-Rabaneda, F.; Viladomat, F.; Bastida, J.; Codina, C. Separation and Characterization of Phenolic Compounds in Fennel (Foeniculum Vulgare) Using Liquid Chromatography-Negative Electrospray Ionization Tandem Mass Spectrometry. Journal of Agricultural and Food Chemistry 2004, 52 (12), 3679–87. DOI:10.1021/jf030813h
COMMENT: 725

CH$NAME: 4-O-Caffeoylquinic acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid ester CLASS3 Quinic acid
CH$FORMULA: C16H18O9
CH$EXACT_MASS: 354.311
CH$SMILES: O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)CC(O)(C(=O)O)CC1O
CH$IUPAC: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)
CH$LINK: CAS 905-99-7
CH$LINK: INCHIKEY GYFFKZTYYAFCTR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:58427569
SP$SAMPLE: Foeniculum vulgare

AC$INSTRUMENT: API 3000 triple-quadrupole mass spectrometer (PerkinElmer Sciex, Concord, ON, Canada)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35
AC$CHROMATOGRAPHY: SOLVENT H2O/NH3CN/HCOOH

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 353

PK$SPLASH: splash10-00fr-0900000000-5f6689b5c665d2db19bf
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  135.0 28.0 280
  173.0 100.0 999
  179.0 82.0 819
  191.0 42.0 420
//

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