ACCESSION: MSBNK-RIKEN-PR040134
RECORD_TITLE: Homoorientin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+Na]+
DATE: 2016.01.19 (Created 2008.02.14, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: luteolin-6-C-glucoside
CH$NAME: Homoorietin
CH$NAME: Isoorientin
CH$NAME: Lutl_6_C_Glc
CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CH$NAME: Homoorientin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.10056
CH$SMILES: OCC(C(O)4)OC(C(O)C(O)4)c(c(O)1)c(O)c(C(=O)3)c(OC(=C3)c(c2)cc(O)c(O)c2)c1
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
CH$LINK: CAS 4261-42-1
CH$LINK: KEGG C01821
CH$LINK: KNAPSACK C00001055
CH$LINK: PUBCHEM CID:114776
CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-N
CH$LINK: COMPTOX DTXSID50962609

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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 471.1
MS$FOCUSED_ION: ION_TYPE [M+Na]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-00di-0000900000-36e49a3dc5f486431a6b
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  321.0369 142.7 22
  351.0476 129.4 20
  381.0608 210.2 33
  435.0710 167.7 26
  453.0799 1391 220
  454.0850 119.9 18
  471.0903 6314 999
  471.1996 213.4 33
  472.0949 574.1 90
//