ACCESSION: MSBNK-RIKEN_ReSpect-PT204290
RECORD_TITLE: Pelargonidin-3-O-glucoside, pelargonidin 3-O-beta-d-glucopyranoside, 3-(Glucosyloxy)-4',5,7-trihydroxyflavylium , Callistephin Chloride, Pelg-Glc, (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; 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$NAME: Pelargonidin-3-O-glucoside
CH$NAME: pelargonidin 3-O-beta-d-glucopyranoside
CH$NAME: 3-(Glucosyloxy)-4',5,7-trihydroxyflavylium
CH$NAME: Callistephin Chloride
CH$NAME: Pelg-Glc
CH$NAME: (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Anthocyanin CLASS3 Pelargonidin glycoside
CH$FORMULA: C₂₁H₂₁O₁₀⁺
CH$EXACT_MASS: 433.389
CH$SMILES: C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1
CH$LINK: CAS 18466-51-8
CH$LINK: INCHIKEY ABVCUBUIXWJYSE-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 431.09784

PK$SPLASH: splash10-014i-0190100000-8f8974a5ba5a286e6aa2
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  147.0082 199.5 195
  148.0172 86.7 85
  195.0465 74.45 73
  196.0528 53.39 52
  211.0396 69.29 68
  224.0474 102.0 100
  239.0361 104.8 102
  240.044 77.13 75
  241.0509 96.49 94
  268.0385 691.2 674
  269.0459 1024.0 999
  431.0978 451.1 440
//