ACCESSION: MSBNK-RIKEN-PR040132
RECORD_TITLE: Homoorientin; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 449.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-002b-0059000000-b8efc0b605384028e7f1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  137.0230 345.1 24
  165.0199 709.5 49
  283.0631 1320 92
  286.0511 472.1 33
  287.0579 910.5 63
  297.0790 1326 92
  299.0582 14250 999
  299.1482 2601 182
  300.0640 1919 134
  300.1537 442.4 31
  311.0588 1829 128
  311.0947 454.8 31
  311.1515 303.8 21
  313.0732 598 41
  321.0795 587.3 41
  323.0582 447.6 31
  324.0663 443.6 31
  325.0367 326.7 22
  325.0741 4658 326
  325.1671 812.9 56
  326.0778 356 24
  329.0692 8618 604
  329.1634 1393 97
  330.0723 672.3 47
  337.0744 577.6 40
  339.0901 3413 239
  339.1860 582.4 40
  349.0746 873.7 61
  353.0696 1792 125
  365.0701 2161 151
  365.1686 313.2 21
  377.0704 1362 95
  395.0809 633.5 44
//