ACCESSION: MSBNK-RIKEN-PR040261
RECORD_TITLE: Malvidin-3-O-beta-D-galactoside; LC-ESI-QTOF; MS2; CE:30 V; [M]+
DATE: 2016.01.19 (Created 2008.04.25, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Malvidin-3-galactoside
CH$NAME: Primulin
CH$NAME: (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CH$NAME: Malvidin-3-O-beta-D-galactoside
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₃H₂₅O₁₂⁺
CH$EXACT_MASS: 493.13460
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(OC)2
CH$IUPAC: InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1
CH$LINK: CAS 30113-37-2
CH$LINK: PUBCHEM CID:5484292
CH$LINK: INCHIKEY PXUQTDZNOHRWLI-XSEKTIEYSA-O

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 493.1
MS$FOCUSED_ION: ION_TYPE [M]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-001i-0009000000-d9f3ebe007c6f9f72980
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  242.0634 29.49 14
  270.0602 52.28 25
  287.0628 79.61 38
  299.0647 55.46 26
  315.0595 138 66
  316.0657 92.81 44
  331.0892 2067 999
  331.1847 278.6 134
  331.3658 32.61 15
  331.9824 22.68 10
  332.0962 99.85 48
  332.1760 29.72 14
//