ACCESSION: MSBNK-RIKEN_ReSpect-PT204310
RECORD_TITLE: Quer-3-Ara-Glc, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, 3-[(6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, quercetin-3-O-arabinoglucoside, Peltatoside; 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$NAME: Quer-3-Ara-Glc
CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CH$NAME: 3-[(6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
CH$NAME: quercetin-3-O-arabinoglucoside
CH$NAME: Peltatoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C₂₆H₂₈O₁₆
CH$EXACT_MASS: 596.494
CH$SMILES: C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2
CH$LINK: CAS 23284-18-6
CH$LINK: INCHIKEY YNMFDPCLPIMRFD-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 595.12993

PK$SPLASH: splash10-0udj-0159070000-5932aa9f3d3c05c23339
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  107.0159 68.56 12
  121.0314 63.87 11
  151.0051 552.2 93
  163.0054 99.15 17
  179.0008 335.3 56
  211.0429 59.94 10
  226.0285 63.33 11
  227.0388 109.7 18
  243.0331 410.7 69
  254.0257 121.1 20
  255.0331 1167.0 196
  271.0275 2254.0 379
  272.0367 117.6 20
  273.0445 72.21 12
  283.0284 71.88 12
  299.025 90.98 15
  300.0302 4926.0 829
  300.4638 82.47 14
  301.0395 2486.0 418
  343.0499 87.26 15
  595.1299 5939.0 999
  595.5206 65.76 11
  595.7397 109.3 18
  596.1514 87.35 15
//