ACCESSION: MSBNK-RIKEN_ReSpect-PS087403
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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 433.37

PK$SPLASH: splash10-001i-0006900000-d10b7f34a24b4fb0d30b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  283.0 5893.0 108
  312.0 6990.0 128
  313.0 36305.0 665
  314.0 3700.0 68
  337.0 7179.0 131
  343.0 2797.0 51
  366.0 1961.0 36
  367.0 5654.0 103
  379.0 1810.0 33
  396.0 7908.0 145
  397.0 19864.0 364
  398.0 1641.0 30
  414.0 3567.0 65
  415.0 19491.0 357
  416.0 4239.0 78
  430.0 2135.0 39
  431.0 5087.0 93
  432.0 35244.0 645
  433.0 54574.0 999
  434.0 10171.0 186
//