ACCESSION: MSBNK-RIKEN-PR020066
RECORD_TITLE: Oenin; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Malvidin-3-O-glucoside chloride
CH$NAME: Oenin
CH$NAME: malvidin-3-O-glucoside chloride
CH$NAME: Malvidin 3-O-glucoside
CH$NAME: Malvidin-3-glucoside
CH$NAME: Enin
CH$NAME: (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CH$COMPOUND_CLASS: N/A
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$LINK: CAS 7228-78-6
CH$LINK: KEGG C12140
CH$LINK: NIKKAJI J220.342A
CH$LINK: PUBCHEM SID:14287 CID:443652
CH$LINK: INCHIKEY PXUQTDZNOHRWLI-OXUVVOBNSA-O
CH$LINK: COMPTOX DTXSID30332124

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.68 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 493
MS$FOCUSED_ION: ION_TYPE [M]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0006-0000900000-22ebfdbd52e1e1cbe92f
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  210.9776 6.076 13
  221.1233 5.076 11
  224.0945 6.076 13
  226.9695 6.396 14
  245.0276 9.165 20
  251.0011 7.266 16
  311.9954 5.076 11
  331.1207 7.481 16
  332.0954 7.152 16
  363.1293 6.076 13
  493.1515 459.7 999
  494.1700 21.83 47
  495.1685 12.89 28
  497.0770 10.61 23
  499.9436 6.139 13
  507.8757 8.152 18
  564.0720 5.114 11
  605.1522 7.139 16
  660.0723 10.32 22
  661.1048 6.177 13
  662.0485 6.089 13
  678.1451 5.063 11
  985.2976 7.291 16
  989.4868 5.063 11
  1039.1674 5.114 11
//