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MassBank Record: MSBNK-RIKEN-PR040256

Malvidin-3-O-beta-D-galactoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H]-

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

ACCESSION: MSBNK-RIKEN-PR040256
RECORD_TITLE: Malvidin-3-O-beta-D-galactoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H]-
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 491.1
MS$FOCUSED_ION: ION_TYPE [M-2H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-01tc-0069400000-bb7f5b4860235770a593
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  186.0316 174.7 46
  198.0319 159.9 42
  214.0266 768.7 204
  215.0330 146 38
  226.0269 464.5 123
  227.0326 169.2 45
  242.0213 569.6 151
  243.0281 299.9 79
  253.0138 213.1 56
  254.0217 513.2 136
  255.0290 203.9 54
  270.0166 659.6 175
  271.0243 415.2 110
  281.0083 165.6 44
  282.0172 195.2 52
  285.0403 275.8 73
  298.0112 292 77
  299.0186 552.8 147
  313.0347 2127 566
  314.0419 760.2 202
  328.0587 3120 831
  329.0658 2285 609
  330.0717 230.8 61
  331.0812 148.5 39
  343.0812 127.5 33
  491.1189 3748 999
  492.1226 391.2 104
//

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