ACCESSION: MSBNK-RIKEN-PR040133
RECORD_TITLE: Homoorientin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 449.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0002-0249300000-2357e6fa4c8d822880fc
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  121.0261 419.9 26
  123.0055 541.6 33
  135.0430 617.5 38
  137.0226 1304 81
  149.0231 1028 64
  161.0237 627.4 39
  163.0395 654 41
  165.0185 4056 254
  165.0830 349.3 21
  177.0186 471.5 29
  187.0400 324.6 20
  271.0618 360.4 22
  283.0609 1418 88
  286.0490 538.7 33
  287.0559 982.1 61
  295.0611 425.9 26
  297.0766 1150 72
  299.0559 15920 999
  299.1436 854.5 53
  300.0619 2471 155
  311.0564 1950 122
  311.0916 390.8 24
  313.0728 521.4 32
  321.0768 519.7 32
  323.0558 445.8 27
  324.0630 431.1 27
  325.0716 3344 209
  329.0667 11030 692
  329.1570 547 34
  330.0712 680.6 42
  337.0716 537.7 33
  339.0874 2746 172
  349.0724 653.4 41
  353.0667 5879 368
  354.0696 397.7 24
  365.0673 2166 135
  367.0833 547.5 34
  377.0668 1810 113
  383.0773 3502 219
  395.0775 3199 200
  413.0887 2886 181
  431.0990 3516 220
  449.1084 10640 667
  449.2162 512.2 32
  450.1128 934.8 58
//