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MassBank Record: PS041906

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: PS041906
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 479.43

PK$SPLASH: splash10-014i-6009000000-3cbe5c99531bf56bf00d
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  43.0 3121.0 78
  55.0 3702.0 92
  57.0 3303.0 82
  61.0 2847.0 71
  68.0 2225.0 56
  69.0 4922.0 123
  72.0 1657.0 41
  84.0 3406.0 85
  85.0 29759.0 743
  87.0 1828.0 46
  97.0 3523.0 88
  126.0 1649.0 41
  153.0 2061.0 51
  229.0 2658.0 66
  274.0 1646.0 41
  284.0 1587.0 40
  301.0 2524.0 63
  302.0 8346.0 208
  303.0 2630.0 66
  315.0 3901.0 97
  316.0 21275.0 531
  317.0 40034.0 999
  318.0 3966.0 99
//

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