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MassBank Record: PS041908

Isor-3-Glc, isorhamnetin-3-O-glucoside, Isorhamnetin-3-beta-D-galactopyranoside; LC-ESI-QQ; MS2

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

ACCESSION: PS041908
RECORD_TITLE: Isor-3-Glc, isorhamnetin-3-O-glucoside, Isorhamnetin-3-beta-D-galactopyranoside; 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, 1228.
COMMENT: PRIMe compound in-house ID H0027
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$NAME: Isor-3-Glc
CH$NAME: isorhamnetin-3-O-glucoside
CH$NAME: Isorhamnetin-3-beta-D-galactopyranoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Isorhamnetin glycoside
CH$FORMULA: C22H22O12
CH$EXACT_MASS: 478.406
CH$SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3
CH$LINK: CAS 5041-82-7
CH$LINK: PUBCHEM CID:5318645
CH$LINK: INCHIKEY CQLRUIIRRZYHHS-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 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 477.43

PK$SPLASH: splash10-004i-0000900000-4275bf7286955e055f17
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  476.0 170524.0 272
  477.0 625190.0 999
  478.0 143697.0 230
  479.0 29956.0 48
//

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