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MassBank Record: PS087209

Tribuloside, Tiliroside, Kaempferol-3-Glucoside-6-p-coumaroyl, kaempferol-3-O-(6-p-coumaroyl)-glucoside, Potengriffioside A, Kaem-3-Glc-6pp-p-Cou; LC-ESI-QQ; MS2

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

ACCESSION: PS087209
RECORD_TITLE: Tribuloside, Tiliroside, Kaempferol-3-Glucoside-6-p-coumaroyl, kaempferol-3-O-(6-p-coumaroyl)-glucoside, Potengriffioside A, Kaem-3-Glc-6pp-p-Cou; 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 EXTRASYNTHESE S.A, 1001 S.
COMMENT: PRIMe compound in-house ID S0315
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$NAME: Tribuloside
CH$NAME: Tiliroside
CH$NAME: Kaempferol-3-Glucoside-6-p-coumaroyl
CH$NAME: kaempferol-3-O-(6-p-coumaroyl)-glucoside
CH$NAME: Potengriffioside A
CH$NAME: Kaem-3-Glc-6pp-p-Cou
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol glycoside
CH$FORMULA: C30H26O13
CH$EXACT_MASS: 594.525
CH$SMILES: C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
CH$IUPAC: InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2
CH$LINK: CAS 20316-62-5
CH$LINK: PUBCHEM CID:5320686
CH$LINK: INCHIKEY DVGGLGXQSFURLP-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$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 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 593.48

PK$SPLASH: splash10-0006-0000090000-868b07489d70d82d0545
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  592.0 9582.0 200
  593.0 46787.0 975
  594.0 47931.0 999
//

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