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MassBank Record: MSBNK-RIKEN_ReSpect-PS087105

syringetin-3-O-glucoside, Syrg-3-Glc; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS087105
RECORD_TITLE: syringetin-3-O-glucoside, Syrg-3-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 EXTRASYNTHESE S.A, 1245 S.
COMMENT: PRIMe compound in-house ID S0314
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$NAME: syringetin-3-O-glucoside
CH$NAME: Syrg-3-Glc
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Syringetin glycoside
CH$FORMULA: C23H24O13
CH$EXACT_MASS: 508.432
CH$SMILES: COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
CH$IUPAC: InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3
CH$LINK: CAS 40039-49-4
CH$LINK: PUBCHEM CID:5321577
CH$LINK: INCHIKEY JMFWYRWPJVEZPV-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 509.42

PK$SPLASH: splash10-0002-2019000000-24e50d7c0999a213f905
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  43.0 2713.0 39
  61.0 2597.0 37
  69.0 3438.0 49
  85.0 17415.0 251
  87.0 2660.0 38
  97.0 2615.0 38
  153.0 4436.0 64
  285.0 3165.0 46
  286.0 5032.0 72
  287.0 7450.0 107
  345.0 5587.0 80
  346.0 44221.0 636
  347.0 69406.0 999
  348.0 14446.0 208
//

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