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MassBank Record: MSBNK-RIKEN_ReSpect-PT208390

Cyclamin, Oenin, Enin, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium , Malv-3-Glc, (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, malvidin-3-O-glucoside, malvidin-3-o-beta-d-glucopyranoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT208390
RECORD_TITLE: Cyclamin, Oenin, Enin, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium , Malv-3-Glc, (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, malvidin-3-O-glucoside, malvidin-3-o-beta-d-glucopyranoside; 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$NAME: Cyclamin
CH$NAME: Oenin
CH$NAME: Enin
CH$NAME: 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium
CH$NAME: Malv-3-Glc
CH$NAME: (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CH$NAME: malvidin-3-O-glucoside
CH$NAME: malvidin-3-o-beta-d-glucopyranoside
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 7228-78-6
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$SPLASH: splash10-01t9-0039200000-77ef9771ee1d763a34e0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  214.0277 162.2 166
  226.0278 101.3 104
  242.0219 123.2 126
  254.0233 118.1 121
  270.018 155.3 159
  271.0252 117.5 120
  299.0202 165.2 169
  313.0368 480.4 492
  314.0444 219.0 224
  328.0599 541.3 554
  329.067 975.6 999
  491.119 501.1 513
//

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