ACCESSION: MSBNK-RIKEN_ReSpect-PT208360
RECORD_TITLE: (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Asterin, Glucocyanidin, cyanidin-3-glucoside chloride, Cyanidin 3-beta-glucopyranoside, 3,3',4',5,7-Pentahydroxyflavylium chloride, 3-glucoside, Chrysontemin, Kuromanin, Cynd-3-Glc, Chrysanthemin; 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$NAME: (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CH$NAME: Asterin
CH$NAME: Glucocyanidin
CH$NAME: cyanidin-3-glucoside chloride
CH$NAME: Cyanidin 3-beta-glucopyranoside
CH$NAME: 3,3',4',5,7-Pentahydroxyflavylium chloride, 3-glucoside
CH$NAME: Chrysontemin
CH$NAME: Kuromanin
CH$NAME: Cynd-3-Glc
CH$NAME: Chrysanthemin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Anthocyanin CLASS3 Cyanidin glycoside
CH$FORMULA: C₂₁H₂₁O₁₁⁺
CH$EXACT_MASS: 449.388
CH$SMILES: C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1
CH$LINK: CAS 7084-24-4
CH$LINK: INCHIKEY RKWHWFONKJEUEF-UHFFFAOYSA-O

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$FOCUSED_ION: ION_TYPE [M-2H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 447.09276

PK$SPLASH: splash10-001s-0090200000-abde441c456e0554b97b
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  147.0088 123.4 150
  211.0405 96.33 117
  227.0361 80.69 98
  255.0309 159.4 194
  256.0388 80.9 98
  283.0253 100.4 122
  284.0334 821.5 999
  285.0409 569.9 693
  447.0928 553.6 673
//