ACCESSION: MSBNK-RIKEN_ReSpect-PS087506
RECORD_TITLE: Vitexin-2-O-rhamnoside; 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, 1006.
COMMENT: PRIMe compound in-house ID S0317
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$NAME: vitexin-2''-O-rhamnoside
CH$NAME: 2-O-Rhamnosylvitexin
CH$NAME: Vitx-2pp-Rha
CH$NAME: Apigenin-8-C-glucoside-2'-rhamnoside
CH$NAME: Vitexin-4'-Rhamnoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Apigenin glycoside
CH$FORMULA: C₂₇H₃₀O₁₄
CH$EXACT_MASS: 578.523
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
CH$LINK: CAS 64820-99-1
CH$LINK: KEGG C12628
CH$LINK: PUBCHEM CID:5282151
CH$LINK: INCHIKEY LYGPBZVKGHHTIE-HUBYJIGHSA-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 579.47

PK$SPLASH: splash10-03e9-0019200000-6f825cfc6f5c1e4a3c0f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  71.0 1667.0 38
  85.0 2333.0 54
  282.0 4751.0 109
  283.0 13979.0 322
  284.0 4752.0 109
  295.0 2518.0 58
  310.0 1777.0 41
  311.0 4245.0 98
  312.0 22344.0 514
  313.0 43409.0 999
  314.0 9179.0 211
  323.0 3325.0 77
  336.0 3023.0 70
  337.0 7372.0 170
  338.0 1859.0 43
  342.0 2573.0 59
  343.0 1559.0 36
  367.0 3071.0 71
  379.0 1623.0 37
  396.0 3692.0 85
  397.0 7864.0 181
  398.0 2256.0 52
  414.0 1328.0 31
  415.0 4448.0 102
  416.0 3065.0 71
  431.0 2922.0 67
  432.0 5255.0 121
  433.0 8944.0 206
  434.0 2142.0 49
//