ACCESSION: MSBNK-RIKEN-PR100791
RECORD_TITLE: Oenin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Oenin
CH$NAME: Malv-3-Glc
CH$NAME: malvidin-3-O-glucoside
CH$NAME: Cyclamin
CH$NAME: Enin
CH$NAME: malvidin-3-o-beta-d-glucopyranoside
CH$NAME: 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium
CH$COMPOUND_CLASS: Anthocyanidin
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$LINK: CAS 18470-06-9
CH$LINK: CHEMSPIDER 391785
CH$LINK: KEGG C12140
CH$LINK: KNAPSACK C00006735
CH$LINK: PUBCHEM CID:443652
CH$LINK: INCHIKEY PXUQTDZNOHRWLI-OXUVVOBNSA-O
CH$LINK: COMPTOX DTXSID30332124

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$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$FOCUSED_ION: DERIVATIVE_FORM C23H25O12.Cl
MS$FOCUSED_ION: DERIVATIVE_MASS 528.89
MS$FOCUSED_ION: PRECURSOR_M/Z 491.11897
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-

PK$SPLASH: splash10-01t9-0039200000-77ef9771ee1d763a34e0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  214.0277 162.2 166
  226.0278 101.3 104
  242.0219 123.2 126
  254.0233 118.1 121
  270.0180 155.3 159
  271.0252 117.5 120
  299.0202 165.2 169
  313.0368 480.4 492
  314.0444 219 224
  328.0599 541.3 554
  329.0670 975.6 999
  491.1190 501.1 513
//