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MassBank Record: PR040258

Malvidin-3-O-beta-D-galactoside; LC-ESI-QTOF; MS2; CE:30 V; [M-2H]-

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

ACCESSION: PR040258
RECORD_TITLE: Malvidin-3-O-beta-D-galactoside; LC-ESI-QTOF; MS2; CE:30 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$LINK: PUBCHEM CID:5484292 SID:
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$SPLASH: splash10-03fr-0039000000-0b4c5ea4c4e64b58a670
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  214.0792 66.84 42
  242.0836 71.9 46
  254.0123 119.3 76
  255.0426 91.95 58
  257.0092 63.8 40
  269.0515 54.68 35
  270.0326 163.6 104
  271.0130 107.3 68
  281.0110 61.77 39
  282.0485 60.76 38
  285.0591 106.6 68
  286.0309 52.66 33
  287.0496 51.45 32
  298.0499 116.2 74
  299.0264 301.8 193
  299.9557 75.96 48
  300.9221 53.67 34
  311.3752 50.63 32
  313.0529 1560 999
  314.0288 739.2 473
  314.9658 189.4 121
  315.8457 70.89 45
  328.0753 942 603
  329.0466 548.2 351
  329.9218 113.4 72
  330.8635 49.62 31
//

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