ACCESSION: MSBNK-RIKEN_ReSpect-PT208750
RECORD_TITLE: Vitexin-2-O-rhamnoside; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

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$NAME: 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CH$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: INCHIKEY LYGPBZVKGHHTIE-HUBYJIGHSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 577.15575

PK$SPLASH: splash10-01r6-0091350000-9f6dab1a8ba0eab6e79f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  175.005 346.8 57
  283.0647 377.2 62
  293.0482 6085.0 999
  311.0603 854.9 140
  413.091 2672.0 439
  577.1558 3949.0 648
//