MassBank Record: MSBNK-RIKEN_ReSpect-PT208370
ACCESSION: MSBNK-RIKEN_ReSpect-PT208370
RECORD_TITLE: malvidin-3-o-beta-d-galactopyranoside, Primulin, malvidin-3-galactoside chloride, Malv-3-Gal, (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)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$NAME: malvidin-3-o-beta-d-galactopyranoside
CH$NAME: Primulin
CH$NAME: malvidin-3-galactoside chloride
CH$NAME: Malv-3-Gal
CH$NAME: (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Anthocyanin CLASS3 Malvidin glycoside
CH$FORMULA: C23H25O12+
CH$EXACT_MASS: 493.441
CH$SMILES: COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O
CH$IUPAC: InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1
CH$LINK: CAS
30113-37-2
CH$LINK: INCHIKEY
PXUQTDZNOHRWLI-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 491.11897
PK$SPLASH: splash10-01tc-0049300000-a9b98da6e5d848d7c0c5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
214.0275 170.6 259
226.0276 88.35 134
242.0228 106.2 161
254.0232 120.8 183
270.0182 140.2 213
271.0255 81.49 124
298.0145 59.51 90
299.021 113.5 172
313.0362 474.3 719
314.0445 131.0 199
328.0596 659.0 999
329.0678 426.3 646
491.119 596.4 904
//