ACCESSION: MSBNK-RIKEN-PR040130
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 NEGATIVE
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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 447.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-002b-0098000000-85230661cfded6a8d661
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  82.8788 111.4 32
  133.0593 299.5 86
  150.9898 110.4 31
  163.0876 153.6 44
  165.0692 123.5 35
  175.0498 177.8 51
  241.0301 112.4 32
  252.9940 129.9 37
  255.0853 166.8 47
  269.0020 155.8 44
  283.0772 123.7 35
  284.0450 615.5 176
  285.0488 1663 477
  285.9653 434.6 124
  286.9348 141.8 40
  295.2288 128.9 37
  296.1333 131.6 37
  297.0556 2425 696
  298.0441 2314 664
  299.0421 2286 656
  299.9790 567.9 163
  300.9715 214.7 61
  309.0391 158.4 45
  311.0764 715.1 205
  312.0206 209.8 60
  324.0428 245.7 70
  325.0762 295.8 84
  326.0409 132.7 38
  327.0629 3477 999
  328.0126 887.3 254
  328.9071 239.1 68
  329.8443 124.6 35
  337.0564 109.4 31
  339.0616 953.4 273
  339.9998 271.4 77
  341.0139 216.8 62
  357.0717 1492 428
  358.0159 407.8 117
  358.9066 107.3 30
  369.0756 110.3 31
//