ACCESSION: MSBNK-RIKEN_ReSpect-PT208520
RECORD_TITLE: acacetin-7-O-rutinoside, Linarin, Acaciin, Buddieoflavonoloside, 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, Acac-7-Glc-6pp-Rha; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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$NAME: acacetin-7-O-rutinoside
CH$NAME: Linarin
CH$NAME: Acaciin
CH$NAME: Buddieoflavonoloside
CH$NAME: 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CH$NAME: Acac-7-Glc-6pp-Rha
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Acacetin glycoside
CH$FORMULA: C₂₈H₃₂O₁₄
CH$EXACT_MASS: 592.55
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3
CH$LINK: CAS 480-36-4
CH$LINK: INCHIKEY YFVGIJBUXMQFOF-UHFFFAOYSA-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 591.1714

PK$SPLASH: splash10-001i-0090000000-c22055dc866c88d0b4e4
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  268.0383 576.6 384
  283.0618 1502.0 999
  591.1714 64.37 43
//