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MassBank Record: MSBNK-RIKEN_ReSpect-PS063604

Chlorogenate, Caffetannic Acid, Chlorogenic acid Hemihydrate, Helianthic Acid, Caffeylquinic Acid, trans-5-O-Caffeoyl-D-quinate, Heriguard; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS063604
RECORD_TITLE: Chlorogenate, Caffetannic Acid, Chlorogenic acid Hemihydrate, Helianthic Acid, Caffeylquinic Acid, trans-5-O-Caffeoyl-D-quinate, Heriguard; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako, 033-14241.
COMMENT: PRIMe compound in-house ID S0021
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Chlorogenate
CH$NAME: Caffetannic Acid
CH$NAME: Chlorogenic acid Hemihydrate
CH$NAME: Helianthic Acid
CH$NAME: Caffeylquinic Acid
CH$NAME: trans-5-O-Caffeoyl-D-quinate
CH$NAME: Heriguard
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid ester CLASS3 Quinic acid
CH$FORMULA: C16H18O9
CH$EXACT_MASS: 354.311
CH$SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
CH$IUPAC: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)
CH$LINK: CAS 327-97-9
CH$LINK: KEGG C00852
CH$LINK: PUBCHEM CID:1794427
CH$LINK: INCHIKEY CWVRJTMFETXNAD-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 355.32

PK$SPLASH: splash10-03di-0900000000-68f3eef2c0f2d13079f4
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  135.0 8690.0 51
  145.0 12752.0 75
  161.0 7440.0 44
  162.0 54809.0 323
  163.0 169653.0 999
  164.0 9745.0 57
//

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