ACCESSION: MSBNK-RIKEN-PR100347
RECORD_TITLE: Oenin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 493.13457
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-001i-0009100000-bbda7893855eb8d30b35
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  287.0582 821.5 122
  315.0533 1374 204
  331.0827 6741 999
  493.1346 1305 193
//