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MassBank Record: PS121911

Quercetin-3,4'-O-di-beta-glucopyranoside, Quercetin 3,4'-diglucoside, Que 3,4'-di-Glc; LC-ESI-QQ; MS2

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

ACCESSION: PS121911
RECORD_TITLE: Quercetin-3,4'-O-di-beta-glucopyranoside, Quercetin 3,4'-diglucoside, Que 3,4'-di-Glc; 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 polyphenols, Jan-61.
COMMENT: PRIMe compound in-house ID V0093
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$NAME: Quercetin-3,4'-O-di-beta-glucopyranoside
CH$NAME: Quercetin 3,4'-diglucoside
CH$NAME: Que 3,4'-di-Glc
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C27H30O17
CH$EXACT_MASS: 626.52
CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
CH$IUPAC: InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2
CH$LINK: CAS 29125-80-2
CH$LINK: PUBCHEM CID:5320835
CH$LINK: INCHIKEY RPVIQWDFJPYNJM-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 50

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 625.59

PK$SPLASH: splash10-0udi-0029400000-98ede523185f72516403
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  299.0 23199.0 452
  300.0 47522.0 925
  301.0 51324.0 999
  462.0 14167.0 276
  463.0 25308.0 493
  464.0 7879.0 153
  624.0 3539.0 69
  625.0 3600.0 70
//

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