MassBank Record: MSBNK-RIKEN_ReSpect-PT208390
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
//