ACCESSION: MSBNK-RIKEN_ReSpect-PS087405
RECORD_TITLE: Vitexin; 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, 9013.
COMMENT: PRIMe compound in-house ID S0316
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$NAME: apigenin-8-C-glucoside
CH$NAME: 8-beta-D-Glucopyranosyl-apigenin
CH$NAME: Vitexin
CH$NAME: Orientoside
CH$NAME: Vitx
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Apigenin glycoside
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: CAS 3681-93-4
CH$LINK: KEGG C01460
CH$LINK: PUBCHEM CID:5280441
CH$LINK: INCHIKEY SGEWCQFRYRRZDC-VPRICQMDSA-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 433.37

PK$SPLASH: splash10-03e9-0069000000-23a82c26143c359adad7
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  282.0 7699.0 188
  283.0 32686.0 797
  284.0 14576.0 356
  285.0 1945.0 47
  295.0 3171.0 77
  296.0 2063.0 50
  297.0 3250.0 79
  310.0 2502.0 61
  311.0 5727.0 140
  312.0 13715.0 335
  313.0 40952.0 999
  314.0 1578.0 38
  322.0 1518.0 37
  323.0 9486.0 231
  336.0 2941.0 72
  337.0 5595.0 136
  342.0 1351.0 33
  343.0 2751.0 67
  397.0 3162.0 77
  398.0 2114.0 52
//