ACCESSION: MSBNK-RIKEN-PR040259
RECORD_TITLE: Malvidin-3-O-beta-D-galactoside; LC-ESI-QTOF; MS2; CE:30 V; [M-2H+H2O]-
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 509.1
MS$FOCUSED_ION: ION_TYPE [M-2H+H2O]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-01r2-0937000000-6bb87762e7ea7cd04613
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  121.0396 109.1 37
  125.0551 187.5 64
  137.0517 588.1 201
  138.0224 272.5 93
  148.0807 106.3 36
  149.0529 2111 724
  149.8871 324.7 111
  150.8217 109.4 37
  152.0964 256.9 88
  153.0776 243.7 83
  164.0498 330.6 113
  165.0448 1068 366
  166.0200 388.8 133
  167.0428 241.3 82
  180.0652 277.2 95
  192.0300 938.5 322
  193.0172 552.7 189
  193.9611 110.4 37
  205.0359 107.6 36
  220.0264 101.3 34
  246.0692 103.3 35
  254.9815 93.4 32
  260.0527 94.18 32
  261.0716 303.9 104
  262.8081 88.1 30
  269.9762 89.11 30
  271.0186 129.9 44
  288.0366 100.9 34
  299.0410 1539 528
  299.9529 272.4 93
  300.9111 108.4 37
  301.9432 88.41 30
  303.0633 110.4 37
  313.0278 174.8 59
  314.0568 2911 999
  314.9634 526.9 180
  315.8851 184.3 63
  328.0616 143.1 49
  329.0828 1900 652
  329.9904 370.9 127
  330.9395 124.6 42
  346.0862 205.7 70
  347.0623 157.6 54
//